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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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/R2305-da77e07e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/R2305-da77e07e/inputs/seq.fa: 1 curr_seq: _GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCGCCGGAGGCCCUAAAGGGCCAAGCGAAAGCUUAGGGGGACCGGCGCAGGGAUAGUACCCCCCACCUAAAGGUGCGGGCCUAUAGGCCCGAACUAUCCCGGAUC 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 105 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: 530 n_atoms_counter: 530 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((....)))))((((....)))).......))))))).((((((((......((((....))))((((((....)))))).))))))))....._ chain: 1: _...................................(((((..................))))).........................................._ nucl1: 12, chain1: 0, <---> nucl2: 17, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 17 nucl1: 11, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 10, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 9, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 8, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 22, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 5, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 4, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 66, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 65, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 64, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 63, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 63, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 80, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 79, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 78, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 77, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 76, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 75, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 56, chain1: 0, <---> nucl2: 92, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 92 nucl1: 55, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 54, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 53, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 52, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 51, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 50, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 49, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 39, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 38, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 37, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 36, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 35, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 62 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 105.000000 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: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (S_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: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 2549.481404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2549.481404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.333909 (E_RNA) where: Base-Base interactions energy: -16.437 where: short stacking energy: -16.437 Base-Backbone interact. energy: -0.000 local terms energy: -408.896474 where: bonds (distance) C4'-P energy: -102.016 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -77.094 flat angles P-C4'-P energy: -88.187 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 2974.815 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -905.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.223161 (E_RNA) where: Base-Base interactions energy: -678.506 where: short stacking energy: -249.626 Base-Backbone interact. energy: 0.291 local terms energy: -262.007850 where: bonds (distance) C4'-P energy: -62.713 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 35.134 (S_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: -737.109971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.109971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.991094 (E_RNA) where: Base-Base interactions energy: -552.362 where: short stacking energy: -249.714 Base-Backbone interact. energy: -0.543 local terms energy: -310.086782 where: bonds (distance) C4'-P energy: -66.463 bonds (distance) P-C4' energy: -72.084 flat angles C4'-P-C4' energy: -64.713 flat angles P-C4'-P energy: -48.537 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 125.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -742.086647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.086647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.841860 (E_RNA) where: Base-Base interactions energy: -538.039 where: short stacking energy: -231.521 Base-Backbone interact. energy: 0.215 local terms energy: -238.018154 where: bonds (distance) C4'-P energy: -60.164 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 33.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -870.874540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.874540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.980580 (E_RNA) where: Base-Base interactions energy: -646.017 where: short stacking energy: -263.803 Base-Backbone interact. energy: -2.086 local terms energy: -247.877650 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -43.751 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 25.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -769.729262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.729262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.157995 (E_RNA) where: Base-Base interactions energy: -544.585 where: short stacking energy: -218.531 Base-Backbone interact. energy: 3.533 local terms energy: -256.106503 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -60.311 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 27.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -772.585260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.585260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.266408 (E_RNA) where: Base-Base interactions energy: -519.778 where: short stacking energy: -218.036 Base-Backbone interact. energy: 0.847 local terms energy: -284.335617 where: bonds (distance) C4'-P energy: -56.701 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 30.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -755.937262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.937262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.513881 (E_RNA) where: Base-Base interactions energy: -558.019 where: short stacking energy: -216.652 Base-Backbone interact. energy: 0.471 local terms energy: -242.966001 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -61.190 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 44.577 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -773.118868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.118868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.013969 (E_RNA) where: Base-Base interactions energy: -590.555 where: short stacking energy: -208.012 Base-Backbone interact. energy: -0.555 local terms energy: -218.904112 where: bonds (distance) C4'-P energy: -53.150 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 36.895 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -663.295827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.295827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.501182 (E_RNA) where: Base-Base interactions energy: -497.407 where: short stacking energy: -189.714 Base-Backbone interact. energy: 0.711 local terms energy: -216.805783 where: bonds (distance) C4'-P energy: -54.856 bonds (distance) P-C4' energy: -45.845 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 50.205 (S_DIST_RNA) chem. 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: -864.729679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.729679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.473178 (E_RNA) where: Base-Base interactions energy: -652.160 where: short stacking energy: -246.346 Base-Backbone interact. energy: 6.437 local terms energy: -235.749990 where: bonds (distance) C4'-P energy: -52.019 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 16.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1005.535638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.535638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.871924 (E_RNA) where: Base-Base interactions energy: -730.456 where: short stacking energy: -264.157 Base-Backbone interact. energy: -3.005 local terms energy: -305.411407 where: bonds (distance) C4'-P energy: -77.571 bonds (distance) P-C4' energy: -75.559 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 33.336 (S_DIST_RNA) chem. 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: -913.301761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.301761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.886114 (E_RNA) where: Base-Base interactions energy: -645.234 where: short stacking energy: -262.531 Base-Backbone interact. energy: -0.450 local terms energy: -286.202295 where: bonds (distance) C4'-P energy: -65.804 bonds (distance) P-C4' energy: -57.609 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -48.454 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 18.584 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -858.725043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.725043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.649942 (E_RNA) where: Base-Base interactions energy: -609.835 where: short stacking energy: -242.029 Base-Backbone interact. energy: -2.336 local terms energy: -280.478668 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -57.952 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 33.925 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1013.869713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.869713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.147815 (E_RNA) where: Base-Base interactions energy: -741.251 where: short stacking energy: -285.744 Base-Backbone interact. energy: -3.439 local terms energy: -283.458119 where: bonds (distance) C4'-P energy: -57.124 bonds (distance) P-C4' energy: -62.782 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -56.096 Dist. restrs. and SS energy: 14.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -919.126052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.126052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.262108 (E_RNA) where: Base-Base interactions energy: -671.345 where: short stacking energy: -250.591 Base-Backbone interact. energy: -1.322 local terms energy: -262.595041 where: bonds (distance) C4'-P energy: -56.746 bonds (distance) P-C4' energy: -59.178 flat angles C4'-P-C4' energy: -61.822 flat angles P-C4'-P energy: -44.247 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 16.136 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -900.353361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.353361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.295501 (E_RNA) where: Base-Base interactions energy: -638.941 where: short stacking energy: -254.015 Base-Backbone interact. energy: -1.861 local terms energy: -277.493945 where: bonds (distance) C4'-P energy: -51.564 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -67.596 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 17.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -844.536206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.536206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.141467 (E_RNA) where: Base-Base interactions energy: -626.826 where: short stacking energy: -235.652 Base-Backbone interact. energy: 0.625 local terms energy: -246.940459 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 28.605 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -897.220689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.220689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.526276 (E_RNA) where: Base-Base interactions energy: -667.713 where: short stacking energy: -249.791 Base-Backbone interact. energy: 2.768 local terms energy: -247.580580 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 15.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -882.698399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.698399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.764091 (E_RNA) where: Base-Base interactions energy: -660.058 where: short stacking energy: -232.135 Base-Backbone interact. energy: -1.343 local terms energy: -234.363071 where: bonds (distance) C4'-P energy: -55.665 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 13.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -917.142523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.142523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.974342 (E_RNA) where: Base-Base interactions energy: -680.454 where: short stacking energy: -252.112 Base-Backbone interact. energy: 5.446 local terms energy: -250.966165 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 8.832 (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: 4 Temperature: 0.900000 Total energy: -975.964234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.964234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.387925 (E_RNA) where: Base-Base interactions energy: -728.564 where: short stacking energy: -254.868 Base-Backbone interact. energy: -4.138 local terms energy: -266.686276 where: bonds (distance) C4'-P energy: -65.053 bonds (distance) P-C4' energy: -49.755 flat angles C4'-P-C4' energy: -65.701 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 23.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -978.639788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.639788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.379291 (E_RNA) where: Base-Base interactions energy: -716.182 where: short stacking energy: -281.583 Base-Backbone interact. energy: 0.335 local terms energy: -274.532161 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -54.454 Dist. restrs. and SS energy: 11.740 (S_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: -1055.216175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.216175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.614947 (E_RNA) where: Base-Base interactions energy: -776.627 where: short stacking energy: -292.459 Base-Backbone interact. energy: 0.193 local terms energy: -286.181365 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -65.098 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -60.742 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1020.499341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.499341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.725354 (E_RNA) where: Base-Base interactions energy: -739.741 where: short stacking energy: -294.612 Base-Backbone interact. energy: -1.397 local terms energy: -292.587789 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -67.364 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: 13.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1014.143641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.143641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.451172 (E_RNA) where: Base-Base interactions energy: -740.849 where: short stacking energy: -277.461 Base-Backbone interact. energy: 2.327 local terms energy: -285.928907 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 10.308 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -947.893762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.893762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.417032 (E_RNA) where: Base-Base interactions energy: -706.005 where: short stacking energy: -254.220 Base-Backbone interact. energy: 0.696 local terms energy: -252.108167 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 9.523 (S_DIST_RNA) chem. 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: -931.987214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.987214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.041143 (E_RNA) where: Base-Base interactions energy: -682.705 where: short stacking energy: -248.073 Base-Backbone interact. energy: -1.471 local terms energy: -258.865032 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -54.365 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 11.054 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -869.598565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.598565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.184841 (E_RNA) where: Base-Base interactions energy: -624.447 where: short stacking energy: -229.659 Base-Backbone interact. energy: 4.136 local terms energy: -269.873397 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -67.159 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 20.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -950.758477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.758477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.894067 (E_RNA) where: Base-Base interactions energy: -708.855 where: short stacking energy: -273.266 Base-Backbone interact. energy: 0.472 local terms energy: -251.511147 where: bonds (distance) C4'-P energy: -64.429 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 9.136 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -877.414271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.414271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.168281 (E_RNA) where: Base-Base interactions energy: -652.295 where: short stacking energy: -248.867 Base-Backbone interact. energy: 0.518 local terms energy: -248.391394 where: bonds (distance) C4'-P energy: -64.966 bonds (distance) P-C4' energy: -60.862 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 22.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1033.710857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.710857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.706954 (E_RNA) where: Base-Base interactions energy: -755.637 where: short stacking energy: -273.785 Base-Backbone interact. energy: -0.410 local terms energy: -289.659262 where: bonds (distance) C4'-P energy: -63.836 bonds (distance) P-C4' energy: -68.135 flat angles C4'-P-C4' energy: -65.614 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1093.655888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.655888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.728898 (E_RNA) where: Base-Base interactions energy: -820.584 where: short stacking energy: -315.520 Base-Backbone interact. energy: -2.555 local terms energy: -289.589544 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -59.977 flat angles C4'-P-C4' energy: -67.139 flat angles P-C4'-P energy: -48.560 tors. eta vs tors. theta energy: -58.740 Dist. restrs. and SS energy: 19.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -964.165710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.165710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.479302 (E_RNA) where: Base-Base interactions energy: -711.666 where: short stacking energy: -273.580 Base-Backbone interact. energy: 0.167 local terms energy: -264.980268 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -51.775 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 12.314 (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: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1066.171339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.171339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.487652 (E_RNA) where: Base-Base interactions energy: -776.237 where: short stacking energy: -298.801 Base-Backbone interact. energy: 0.929 local terms energy: -296.179307 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -71.363 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1015.512430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.512430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.905410 (E_RNA) where: Base-Base interactions energy: -749.796 where: short stacking energy: -301.759 Base-Backbone interact. energy: 4.702 local terms energy: -280.811288 where: bonds (distance) C4'-P energy: -68.285 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 10.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -976.900120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.900120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.421423 (E_RNA) where: Base-Base interactions energy: -729.815 where: short stacking energy: -284.233 Base-Backbone interact. energy: 0.765 local terms energy: -254.370720 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -979.852926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.852926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.502209 (E_RNA) where: Base-Base interactions energy: -732.015 where: short stacking energy: -278.567 Base-Backbone interact. energy: 2.065 local terms energy: -259.552156 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -56.063 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -67.023 Dist. restrs. and SS energy: 9.649 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -978.233462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.233462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.293289 (E_RNA) where: Base-Base interactions energy: -730.150 where: short stacking energy: -283.875 Base-Backbone interact. energy: -1.312 local terms energy: -258.831840 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 12.060 (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: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -869.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.923866 (E_RNA) where: Base-Base interactions energy: -639.237 where: short stacking energy: -233.888 Base-Backbone interact. energy: 1.265 local terms energy: -242.951643 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -54.475 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -896.279750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.279750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.975156 (E_RNA) where: Base-Base interactions energy: -682.421 where: short stacking energy: -260.802 Base-Backbone interact. energy: 0.572 local terms energy: -228.126490 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -47.069 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 13.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1106.146650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.146650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.066343 (E_RNA) where: Base-Base interactions energy: -795.705 where: short stacking energy: -299.528 Base-Backbone interact. energy: -4.689 local terms energy: -319.672341 where: bonds (distance) C4'-P energy: -63.920 bonds (distance) P-C4' energy: -66.771 flat angles C4'-P-C4' energy: -73.270 flat angles P-C4'-P energy: -52.530 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 13.920 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1009.505923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.505923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.278161 (E_RNA) where: Base-Base interactions energy: -740.477 where: short stacking energy: -267.314 Base-Backbone interact. energy: 0.660 local terms energy: -283.460946 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 13.772 (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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1109.397209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.397209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.819909 (E_RNA) where: Base-Base interactions energy: -802.377 where: short stacking energy: -300.368 Base-Backbone interact. energy: -1.849 local terms energy: -311.594296 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -67.957 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: 6.423 (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: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -968.241212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.241212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.302673 (E_RNA) where: Base-Base interactions energy: -700.898 where: short stacking energy: -264.066 Base-Backbone interact. energy: -1.003 local terms energy: -282.401833 where: bonds (distance) C4'-P energy: -66.614 bonds (distance) P-C4' energy: -62.547 flat angles C4'-P-C4' energy: -62.779 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -54.718 Dist. restrs. and SS energy: 16.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1058.775460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.775460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.574152 (E_RNA) where: Base-Base interactions energy: -756.395 where: short stacking energy: -291.411 Base-Backbone interact. energy: 1.286 local terms energy: -312.465590 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -68.177 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -73.750 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1010.484091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.484091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.550909 (E_RNA) where: Base-Base interactions energy: -738.466 where: short stacking energy: -282.087 Base-Backbone interact. energy: -2.860 local terms energy: -276.224544 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -60.735 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1012.407615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.407615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.165555 (E_RNA) where: Base-Base interactions energy: -733.822 where: short stacking energy: -282.299 Base-Backbone interact. energy: 3.853 local terms energy: -289.196643 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1012.671814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.671814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.664427 (E_RNA) where: Base-Base interactions energy: -749.538 where: short stacking energy: -286.507 Base-Backbone interact. energy: -1.100 local terms energy: -273.026362 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: 10.993 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -968.441616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.441616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.542179 (E_RNA) where: Base-Base interactions energy: -711.395 where: short stacking energy: -257.856 Base-Backbone interact. energy: -0.669 local terms energy: -265.478212 where: bonds (distance) C4'-P energy: -51.952 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -60.095 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: 9.101 (S_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: 6 Temperature: 1.350000 Total energy: -865.835223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.835223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.228298 (E_RNA) where: Base-Base interactions energy: -641.207 where: short stacking energy: -231.835 Base-Backbone interact. energy: 3.144 local terms energy: -242.164742 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -56.760 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 14.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1126.456246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.456246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.419656 (E_RNA) where: Base-Base interactions energy: -822.029 where: short stacking energy: -327.711 Base-Backbone interact. energy: -3.744 local terms energy: -312.646194 where: bonds (distance) C4'-P energy: -63.352 bonds (distance) P-C4' energy: -67.137 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -46.342 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: 11.963 (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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1138.370248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.370248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.838359 (E_RNA) where: Base-Base interactions energy: -820.426 where: short stacking energy: -323.458 Base-Backbone interact. energy: 1.536 local terms energy: -323.948820 where: bonds (distance) C4'-P energy: -67.255 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -45.933 tors. eta vs tors. theta energy: -73.773 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1012.858891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.858891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.603577 (E_RNA) where: Base-Base interactions energy: -751.582 where: short stacking energy: -261.152 Base-Backbone interact. energy: -0.440 local terms energy: -274.581650 where: bonds (distance) C4'-P energy: -64.022 bonds (distance) P-C4' energy: -58.892 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -40.147 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 13.745 (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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1043.575412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.575412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.994461 (E_RNA) where: Base-Base interactions energy: -762.240 where: short stacking energy: -285.842 Base-Backbone interact. energy: -0.324 local terms energy: -294.430233 where: bonds (distance) C4'-P energy: -64.688 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -68.475 Dist. restrs. and SS energy: 13.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -986.150659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.150659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.159056 (E_RNA) where: Base-Base interactions energy: -721.557 where: short stacking energy: -279.850 Base-Backbone interact. energy: -1.030 local terms energy: -277.571221 where: bonds (distance) C4'-P energy: -69.915 bonds (distance) P-C4' energy: -63.924 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 14.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1059.787525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.787525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.721476 (E_RNA) where: Base-Base interactions energy: -786.354 where: short stacking energy: -301.261 Base-Backbone interact. energy: -1.960 local terms energy: -276.408041 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -77.004 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -999.284420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.284420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.186933 (E_RNA) where: Base-Base interactions energy: -725.956 where: short stacking energy: -277.390 Base-Backbone interact. energy: 0.635 local terms energy: -282.865346 where: bonds (distance) C4'-P energy: -60.147 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -39.834 tors. eta vs tors. theta energy: -55.364 Dist. restrs. and SS energy: 8.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -997.683540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.683540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.933377 (E_RNA) where: Base-Base interactions energy: -718.379 where: short stacking energy: -284.932 Base-Backbone interact. energy: -1.673 local terms energy: -287.882061 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -74.182 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -71.494 Dist. restrs. and SS energy: 10.250 (S_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: 7 Temperature: 1.300000 Total energy: -984.149103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.149103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.894708 (E_RNA) where: Base-Base interactions energy: -707.595 where: short stacking energy: -288.137 Base-Backbone interact. energy: -1.014 local terms energy: -289.285709 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -924.088412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.088412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.052444 (E_RNA) where: Base-Base interactions energy: -682.478 where: short stacking energy: -245.581 Base-Backbone interact. energy: 4.194 local terms energy: -253.768185 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -64.378 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 7.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1180.051255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.051255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.943226 (E_RNA) where: Base-Base interactions energy: -865.049 where: short stacking energy: -345.719 Base-Backbone interact. energy: -3.829 local terms energy: -315.065568 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -61.386 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -81.646 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1113.585089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.585089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.449484 (E_RNA) where: Base-Base interactions energy: -803.163 where: short stacking energy: -300.995 Base-Backbone interact. energy: -3.020 local terms energy: -324.265817 where: bonds (distance) C4'-P energy: -69.950 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -60.953 flat angles P-C4'-P energy: -51.147 tors. eta vs tors. theta energy: -71.059 Dist. restrs. and SS energy: 16.864 (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: 8 Temperature: 1.000000 Total energy: -1095.162579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.162579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.731216 (E_RNA) where: Base-Base interactions energy: -805.676 where: short stacking energy: -304.483 Base-Backbone interact. energy: 0.767 local terms energy: -303.822284 where: bonds (distance) C4'-P energy: -55.459 bonds (distance) P-C4' energy: -70.700 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -41.746 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 13.569 (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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -994.635720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.635720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.970299 (E_RNA) where: Base-Base interactions energy: -719.466 where: short stacking energy: -272.565 Base-Backbone interact. energy: -1.292 local terms energy: -291.212676 where: bonds (distance) C4'-P energy: -65.072 bonds (distance) P-C4' energy: -63.217 flat angles C4'-P-C4' energy: -62.804 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 17.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1111.400149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.400149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.038416 (E_RNA) where: Base-Base interactions energy: -813.180 where: short stacking energy: -306.172 Base-Backbone interact. energy: -1.241 local terms energy: -304.616657 where: bonds (distance) C4'-P energy: -58.739 bonds (distance) P-C4' energy: -55.462 flat angles C4'-P-C4' energy: -67.264 flat angles P-C4'-P energy: -44.367 tors. eta vs tors. theta energy: -78.785 Dist. restrs. and SS energy: 7.638 (S_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: 8 Temperature: 1.150000 Total energy: -972.488123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.488123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.998988 (E_RNA) where: Base-Base interactions energy: -734.845 where: short stacking energy: -280.734 Base-Backbone interact. energy: -2.757 local terms energy: -243.396799 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -55.377 flat angles P-C4'-P energy: -45.809 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 8.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1009.309311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.309311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.405869 (E_RNA) where: Base-Base interactions energy: -751.586 where: short stacking energy: -295.881 Base-Backbone interact. energy: 1.562 local terms energy: -272.381910 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -62.396 Dist. restrs. and SS energy: 13.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1025.039704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.039704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.186902 (E_RNA) where: Base-Base interactions energy: -758.496 where: short stacking energy: -294.380 Base-Backbone interact. energy: -0.839 local terms energy: -270.852696 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -66.728 Dist. restrs. and SS energy: 5.147 (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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -959.191401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.191401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.937271 (E_RNA) where: Base-Base interactions energy: -705.976 where: short stacking energy: -278.406 Base-Backbone interact. energy: 2.038 local terms energy: -271.999214 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -60.459 Dist. restrs. and SS energy: 16.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -916.125892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.125892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.769289 (E_RNA) where: Base-Base interactions energy: -682.250 where: short stacking energy: -245.676 Base-Backbone interact. energy: -2.628 local terms energy: -244.892168 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -63.736 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1204.977103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.977103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.275947 (E_RNA) where: Base-Base interactions energy: -881.553 where: short stacking energy: -337.529 Base-Backbone interact. energy: -1.489 local terms energy: -325.234176 where: bonds (distance) C4'-P energy: -68.734 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -65.631 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -78.039 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1122.865385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.865385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.680045 (E_RNA) where: Base-Base interactions energy: -816.018 where: short stacking energy: -302.056 Base-Backbone interact. energy: -3.054 local terms energy: -317.607593 where: bonds (distance) C4'-P energy: -61.978 bonds (distance) P-C4' energy: -63.584 flat angles C4'-P-C4' energy: -81.233 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: 13.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1087.925712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.925712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.061111 (E_RNA) where: Base-Base interactions energy: -798.348 where: short stacking energy: -307.103 Base-Backbone interact. energy: 0.597 local terms energy: -295.309742 where: bonds (distance) C4'-P energy: -62.774 bonds (distance) P-C4' energy: -53.535 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -43.855 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1150.896207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.896207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.375748 (E_RNA) where: Base-Base interactions energy: -855.415 where: short stacking energy: -341.616 Base-Backbone interact. energy: 2.786 local terms energy: -304.746188 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -51.045 tors. eta vs tors. theta energy: -83.444 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -971.309618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.309618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.164533 (E_RNA) where: Base-Base interactions energy: -706.979 where: short stacking energy: -262.350 Base-Backbone interact. energy: -0.557 local terms energy: -279.628143 where: bonds (distance) C4'-P energy: -72.261 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -42.739 tors. eta vs tors. theta energy: -53.760 Dist. restrs. and SS energy: 15.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1007.308597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.308597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.494570 (E_RNA) where: Base-Base interactions energy: -725.867 where: short stacking energy: -281.033 Base-Backbone interact. energy: 4.213 local terms energy: -296.839941 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -66.399 flat angles P-C4'-P energy: -45.173 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 11.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1018.466301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.466301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.504732 (E_RNA) where: Base-Base interactions energy: -773.126 where: short stacking energy: -283.534 Base-Backbone interact. energy: -1.643 local terms energy: -252.735827 where: bonds (distance) C4'-P energy: -51.491 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -38.378 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1014.914299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.914299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.243694 (E_RNA) where: Base-Base interactions energy: -748.396 where: short stacking energy: -285.496 Base-Backbone interact. energy: -2.396 local terms energy: -275.451685 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -58.318 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -955.513109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.513109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.401520 (E_RNA) where: Base-Base interactions energy: -709.763 where: short stacking energy: -272.391 Base-Backbone interact. energy: 2.930 local terms energy: -263.568003 where: bonds (distance) C4'-P energy: -64.386 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -63.227 Dist. restrs. and SS energy: 14.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -973.379514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.379514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.605854 (E_RNA) where: Base-Base interactions energy: -712.990 where: short stacking energy: -265.053 Base-Backbone interact. energy: 0.412 local terms energy: -267.028250 where: bonds (distance) C4'-P energy: -53.621 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1203.618658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.618658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.556389 (E_RNA) where: Base-Base interactions energy: -888.800 where: short stacking energy: -346.121 Base-Backbone interact. energy: -1.117 local terms energy: -315.638611 where: bonds (distance) C4'-P energy: -60.939 bonds (distance) P-C4' energy: -67.289 flat angles C4'-P-C4' energy: -66.521 flat angles P-C4'-P energy: -43.701 tors. eta vs tors. theta energy: -77.189 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: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1114.830844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.830844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.582321 (E_RNA) where: Base-Base interactions energy: -807.422 where: short stacking energy: -313.159 Base-Backbone interact. energy: 1.469 local terms energy: -322.629265 where: bonds (distance) C4'-P energy: -62.168 bonds (distance) P-C4' energy: -76.029 flat angles C4'-P-C4' energy: -67.692 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 13.751 (S_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: 10 Temperature: 1.000000 Total energy: -1179.649507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.649507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.523610 (E_RNA) where: Base-Base interactions energy: -860.475 where: short stacking energy: -317.801 Base-Backbone interact. energy: 0.141 local terms energy: -324.189944 where: bonds (distance) C4'-P energy: -62.410 bonds (distance) P-C4' energy: -70.009 flat angles C4'-P-C4' energy: -68.353 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -77.861 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1101.489943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.489943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.347563 (E_RNA) where: Base-Base interactions energy: -805.358 where: short stacking energy: -298.281 Base-Backbone interact. energy: -1.394 local terms energy: -300.595493 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -71.099 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1063.047357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.047357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.067038 (E_RNA) where: Base-Base interactions energy: -777.359 where: short stacking energy: -315.025 Base-Backbone interact. energy: -1.282 local terms energy: -294.425902 where: bonds (distance) C4'-P energy: -62.133 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -74.935 Dist. restrs. and SS energy: 10.020 (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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -939.464405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.464405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.606697 (E_RNA) where: Base-Base interactions energy: -687.534 where: short stacking energy: -259.158 Base-Backbone interact. energy: -2.101 local terms energy: -275.971939 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -63.142 flat angles C4'-P-C4' energy: -57.146 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -55.558 Dist. restrs. and SS energy: 26.142 (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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1043.471791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.471791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.495108 (E_RNA) where: Base-Base interactions energy: -758.810 where: short stacking energy: -297.802 Base-Backbone interact. energy: -1.077 local terms energy: -291.607570 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -70.041 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1007.905562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.905562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.474751 (E_RNA) where: Base-Base interactions energy: -751.299 where: short stacking energy: -288.722 Base-Backbone interact. energy: 0.693 local terms energy: -267.868618 where: bonds (distance) C4'-P energy: -61.964 bonds (distance) P-C4' energy: -54.398 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 10.569 (S_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: 10 Temperature: 1.300000 Total energy: -975.799330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.799330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.037409 (E_RNA) where: Base-Base interactions energy: -729.277 where: short stacking energy: -262.941 Base-Backbone interact. energy: -1.827 local terms energy: -254.933744 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -61.648 Dist. restrs. and SS energy: 10.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -936.505728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.505728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.330538 (E_RNA) where: Base-Base interactions energy: -723.487 where: short stacking energy: -262.152 Base-Backbone interact. energy: -0.015 local terms energy: -220.828943 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1257.690594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.690594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.090014 (E_RNA) where: Base-Base interactions energy: -906.833 where: short stacking energy: -360.289 Base-Backbone interact. energy: -0.997 local terms energy: -354.260174 where: bonds (distance) C4'-P energy: -63.625 bonds (distance) P-C4' energy: -69.175 flat angles C4'-P-C4' energy: -82.924 flat angles P-C4'-P energy: -57.194 tors. eta vs tors. theta energy: -81.342 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1222.228041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.228041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.953616 (E_RNA) where: Base-Base interactions energy: -881.896 where: short stacking energy: -341.650 Base-Backbone interact. energy: -2.108 local terms energy: -344.950150 where: bonds (distance) C4'-P energy: -61.439 bonds (distance) P-C4' energy: -61.089 flat angles C4'-P-C4' energy: -71.353 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -93.474 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1094.976588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.976588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.466220 (E_RNA) where: Base-Base interactions energy: -796.895 where: short stacking energy: -301.923 Base-Backbone interact. energy: -2.217 local terms energy: -302.354414 where: bonds (distance) C4'-P energy: -67.124 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -69.555 Dist. restrs. and SS energy: 6.490 (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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1104.001010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.001010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.517822 (E_RNA) where: Base-Base interactions energy: -816.294 where: short stacking energy: -310.711 Base-Backbone interact. energy: -1.131 local terms energy: -295.093017 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -67.484 flat angles C4'-P-C4' energy: -62.668 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 8.517 (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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1117.931479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.931479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.845499 (E_RNA) where: Base-Base interactions energy: -814.685 where: short stacking energy: -310.935 Base-Backbone interact. energy: -1.576 local terms energy: -305.584221 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -67.646 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: 3.914 (S_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: 11 Temperature: 1.150000 Total energy: -1086.984801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.984801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.340388 (E_RNA) where: Base-Base interactions energy: -801.125 where: short stacking energy: -309.285 Base-Backbone interact. energy: 0.182 local terms energy: -290.397383 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -72.341 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -70.902 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -948.947940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.947940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.359337 (E_RNA) where: Base-Base interactions energy: -688.787 where: short stacking energy: -265.142 Base-Backbone interact. energy: -0.439 local terms energy: -274.133828 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -66.436 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -57.270 Dist. restrs. and SS energy: 14.411 (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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1031.327208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.327208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.005165 (E_RNA) where: Base-Base interactions energy: -760.842 where: short stacking energy: -290.682 Base-Backbone interact. energy: 0.760 local terms energy: -277.923106 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: 6.678 (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: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1025.804674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.804674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.284752 (E_RNA) where: Base-Base interactions energy: -753.686 where: short stacking energy: -290.783 Base-Backbone interact. energy: -2.214 local terms energy: -277.385010 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -42.086 tors. eta vs tors. theta energy: -70.686 Dist. restrs. and SS energy: 7.480 (S_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: 11 Temperature: 1.350000 Total energy: -957.439291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.439291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.479691 (E_RNA) where: Base-Base interactions energy: -713.955 where: short stacking energy: -269.795 Base-Backbone interact. energy: -1.612 local terms energy: -254.912836 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 13.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1254.757529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.757529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.927691 (E_RNA) where: Base-Base interactions energy: -897.244 where: short stacking energy: -350.285 Base-Backbone interact. energy: -4.935 local terms energy: -354.748409 where: bonds (distance) C4'-P energy: -74.741 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -88.712 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1218.605346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.605346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.466116 (E_RNA) where: Base-Base interactions energy: -874.421 where: short stacking energy: -350.411 Base-Backbone interact. energy: -3.298 local terms energy: -344.747833 where: bonds (distance) C4'-P energy: -72.320 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -68.374 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -89.303 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1149.346841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.346841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.275898 (E_RNA) where: Base-Base interactions energy: -842.482 where: short stacking energy: -326.622 Base-Backbone interact. energy: -4.143 local terms energy: -310.650836 where: bonds (distance) C4'-P energy: -61.556 bonds (distance) P-C4' energy: -65.144 flat angles C4'-P-C4' energy: -68.595 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: 7.929 (S_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: -1113.745935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.745935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.971003 (E_RNA) where: Base-Base interactions energy: -805.180 where: short stacking energy: -306.040 Base-Backbone interact. energy: -1.604 local terms energy: -311.187307 where: bonds (distance) C4'-P energy: -63.382 bonds (distance) P-C4' energy: -65.022 flat angles C4'-P-C4' energy: -65.248 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1105.777521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.777521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.680285 (E_RNA) where: Base-Base interactions energy: -798.921 where: short stacking energy: -308.885 Base-Backbone interact. energy: -2.054 local terms energy: -308.705248 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -64.901 flat angles C4'-P-C4' energy: -62.964 flat angles P-C4'-P energy: -53.340 tors. eta vs tors. theta energy: -72.649 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1079.665919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.665919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.899047 (E_RNA) where: Base-Base interactions energy: -784.170 where: short stacking energy: -301.078 Base-Backbone interact. energy: -3.320 local terms energy: -297.409352 where: bonds (distance) C4'-P energy: -61.826 bonds (distance) P-C4' energy: -59.930 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -44.949 tors. eta vs tors. theta energy: -66.968 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1066.179785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.179785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.143900 (E_RNA) where: Base-Base interactions energy: -784.486 where: short stacking energy: -300.517 Base-Backbone interact. energy: -1.039 local terms energy: -284.618640 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -47.662 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -908.941244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.941244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.710110 (E_RNA) where: Base-Base interactions energy: -665.366 where: short stacking energy: -242.209 Base-Backbone interact. energy: -1.033 local terms energy: -253.310900 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -61.059 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -41.040 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 10.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -977.747881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.747881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.286577 (E_RNA) where: Base-Base interactions energy: -734.924 where: short stacking energy: -272.526 Base-Backbone interact. energy: 5.532 local terms energy: -257.895440 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 9.539 (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: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1027.831117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.831117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.928486 (E_RNA) where: Base-Base interactions energy: -761.543 where: short stacking energy: -277.041 Base-Backbone interact. energy: -1.643 local terms energy: -265.741941 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -58.116 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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1245.260453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.260453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.203135 (E_RNA) where: Base-Base interactions energy: -911.370 where: short stacking energy: -363.413 Base-Backbone interact. energy: -0.823 local terms energy: -338.010723 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -72.985 flat angles C4'-P-C4' energy: -70.673 flat angles P-C4'-P energy: -51.084 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: 4.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1216.412280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.412280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.024270 (E_RNA) where: Base-Base interactions energy: -872.547 where: short stacking energy: -348.616 Base-Backbone interact. energy: -1.926 local terms energy: -343.550842 where: bonds (distance) C4'-P energy: -73.292 bonds (distance) P-C4' energy: -66.010 flat angles C4'-P-C4' energy: -64.582 flat angles P-C4'-P energy: -43.984 tors. eta vs tors. theta energy: -95.682 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1161.986233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.986233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.257200 (E_RNA) where: Base-Base interactions energy: -856.003 where: short stacking energy: -338.091 Base-Backbone interact. energy: -2.810 local terms energy: -309.444555 where: bonds (distance) C4'-P energy: -50.880 bonds (distance) P-C4' energy: -74.634 flat angles C4'-P-C4' energy: -72.285 flat angles P-C4'-P energy: -42.576 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1104.680930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.680930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.039398 (E_RNA) where: Base-Base interactions energy: -811.494 where: short stacking energy: -318.572 Base-Backbone interact. energy: -0.871 local terms energy: -299.674910 where: bonds (distance) C4'-P energy: -59.055 bonds (distance) P-C4' energy: -71.553 flat angles C4'-P-C4' energy: -58.582 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 7.358 (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: 13 Temperature: 1.100000 Total energy: -1114.282114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.282114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.303306 (E_RNA) where: Base-Base interactions energy: -818.619 where: short stacking energy: -309.327 Base-Backbone interact. energy: -1.989 local terms energy: -296.694612 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -68.510 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -45.831 tors. eta vs tors. theta energy: -70.562 Dist. restrs. and SS energy: 3.021 (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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1089.762253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.762253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.488909 (E_RNA) where: Base-Base interactions energy: -793.707 where: short stacking energy: -312.728 Base-Backbone interact. energy: -0.428 local terms energy: -301.353910 where: bonds (distance) C4'-P energy: -62.513 bonds (distance) P-C4' energy: -57.113 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -77.408 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1062.597396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.597396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.341073 (E_RNA) where: Base-Base interactions energy: -793.421 where: short stacking energy: -290.559 Base-Backbone interact. energy: 0.609 local terms energy: -275.528840 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -52.023 flat angles C4'-P-C4' energy: -71.299 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1030.465122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.465122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.519775 (E_RNA) where: Base-Base interactions energy: -763.923 where: short stacking energy: -273.975 Base-Backbone interact. energy: 1.271 local terms energy: -276.868038 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -59.488 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: 9.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -905.313029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.313029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.662570 (E_RNA) where: Base-Base interactions energy: -681.310 where: short stacking energy: -265.764 Base-Backbone interact. energy: -0.644 local terms energy: -238.708637 where: bonds (distance) C4'-P energy: -54.355 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 15.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1017.839719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.839719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.641125 (E_RNA) where: Base-Base interactions energy: -772.260 where: short stacking energy: -286.445 Base-Backbone interact. energy: 2.437 local terms energy: -248.817791 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -66.962 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: 1, replica: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1261.928756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.928756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.355482 (E_RNA) where: Base-Base interactions energy: -914.781 where: short stacking energy: -355.257 Base-Backbone interact. energy: -3.700 local terms energy: -349.874628 where: bonds (distance) C4'-P energy: -66.355 bonds (distance) P-C4' energy: -63.981 flat angles C4'-P-C4' energy: -81.581 flat angles P-C4'-P energy: -54.153 tors. eta vs tors. theta energy: -83.806 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1215.599072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.599072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.708115 (E_RNA) where: Base-Base interactions energy: -878.539 where: short stacking energy: -344.699 Base-Backbone interact. energy: -1.186 local terms energy: -338.983525 where: bonds (distance) C4'-P energy: -66.019 bonds (distance) P-C4' energy: -60.497 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -52.862 tors. eta vs tors. theta energy: -84.871 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1173.000084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.000084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.845360 (E_RNA) where: Base-Base interactions energy: -858.411 where: short stacking energy: -315.360 Base-Backbone interact. energy: -1.608 local terms energy: -317.826827 where: bonds (distance) C4'-P energy: -66.697 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -47.391 tors. eta vs tors. theta energy: -75.285 Dist. restrs. and SS energy: 4.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1110.369635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.369635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.206372 (E_RNA) where: Base-Base interactions energy: -803.167 where: short stacking energy: -311.075 Base-Backbone interact. energy: -4.852 local terms energy: -310.187124 where: bonds (distance) C4'-P energy: -67.809 bonds (distance) P-C4' energy: -63.905 flat angles C4'-P-C4' energy: -67.657 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: 7.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1120.423927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.423927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.201798 (E_RNA) where: Base-Base interactions energy: -819.746 where: short stacking energy: -319.848 Base-Backbone interact. energy: -2.447 local terms energy: -301.008966 where: bonds (distance) C4'-P energy: -57.453 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1062.039704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.039704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.677339 (E_RNA) where: Base-Base interactions energy: -796.008 where: short stacking energy: -296.189 Base-Backbone interact. energy: -1.311 local terms energy: -268.357537 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -67.424 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -58.776 Dist. restrs. and SS energy: 3.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1067.267470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.267470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.892641 (E_RNA) where: Base-Base interactions energy: -786.881 where: short stacking energy: -303.774 Base-Backbone interact. energy: -0.473 local terms energy: -288.539300 where: bonds (distance) C4'-P energy: -69.989 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1045.063516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.063516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.092063 (E_RNA) where: Base-Base interactions energy: -780.789 where: short stacking energy: -293.885 Base-Backbone interact. energy: 0.336 local terms energy: -269.638854 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -68.464 Dist. restrs. and SS energy: 5.029 (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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1070.662819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.662819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.640932 (E_RNA) where: Base-Base interactions energy: -797.016 where: short stacking energy: -309.763 Base-Backbone interact. energy: 1.862 local terms energy: -277.486354 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -65.015 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -78.955 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: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -922.827782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.827782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.785412 (E_RNA) where: Base-Base interactions energy: -687.251 where: short stacking energy: -265.959 Base-Backbone interact. energy: 6.887 local terms energy: -256.422284 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: 13.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1259.994893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.994893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.467354 (E_RNA) where: Base-Base interactions energy: -923.555 where: short stacking energy: -357.432 Base-Backbone interact. energy: -1.731 local terms energy: -335.181447 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -75.529 flat angles C4'-P-C4' energy: -78.120 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -82.551 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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1217.159736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.159736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.400986 (E_RNA) where: Base-Base interactions energy: -884.842 where: short stacking energy: -343.623 Base-Backbone interact. energy: -1.441 local terms energy: -334.117195 where: bonds (distance) C4'-P energy: -72.400 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -76.868 flat angles P-C4'-P energy: -39.610 tors. eta vs tors. theta energy: -82.001 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1175.766101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.766101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.332116 (E_RNA) where: Base-Base interactions energy: -855.399 where: short stacking energy: -319.129 Base-Backbone interact. energy: -3.789 local terms energy: -321.144641 where: bonds (distance) C4'-P energy: -61.611 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -46.006 tors. eta vs tors. theta energy: -76.716 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1153.819297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.819297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.297047 (E_RNA) where: Base-Base interactions energy: -836.612 where: short stacking energy: -332.438 Base-Backbone interact. energy: -4.366 local terms energy: -318.319113 where: bonds (distance) C4'-P energy: -63.337 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -71.228 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1125.802278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.802278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.683662 (E_RNA) where: Base-Base interactions energy: -825.670 where: short stacking energy: -323.700 Base-Backbone interact. energy: -2.543 local terms energy: -304.470178 where: bonds (distance) C4'-P energy: -56.516 bonds (distance) P-C4' energy: -67.897 flat angles C4'-P-C4' energy: -67.304 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 6.881 (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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1088.771339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.771339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.403985 (E_RNA) where: Base-Base interactions energy: -791.897 where: short stacking energy: -311.429 Base-Backbone interact. energy: 1.037 local terms energy: -301.543806 where: bonds (distance) C4'-P energy: -55.812 bonds (distance) P-C4' energy: -62.019 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -78.518 Dist. restrs. and SS energy: 3.633 (S_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: 15 Temperature: 1.200000 Total energy: -1040.334223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.334223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.612306 (E_RNA) where: Base-Base interactions energy: -778.193 where: short stacking energy: -285.242 Base-Backbone interact. energy: -0.979 local terms energy: -265.440512 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -55.529 flat angles C4'-P-C4' energy: -55.615 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -66.654 Dist. restrs. and SS energy: 4.278 (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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1095.600781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.600781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.214445 (E_RNA) where: Base-Base interactions energy: -806.717 where: short stacking energy: -305.217 Base-Backbone interact. energy: -1.888 local terms energy: -288.610017 where: bonds (distance) C4'-P energy: -57.898 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -73.418 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: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1001.834668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.834668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.173900 (E_RNA) where: Base-Base interactions energy: -750.440 where: short stacking energy: -287.928 Base-Backbone interact. energy: -2.389 local terms energy: -256.345115 where: bonds (distance) C4'-P energy: -53.220 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -870.176044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.176044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.641560 (E_RNA) where: Base-Base interactions energy: -668.792 where: short stacking energy: -267.908 Base-Backbone interact. energy: -1.187 local terms energy: -213.661882 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -59.435 Dist. restrs. and SS energy: 13.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1248.325449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.325449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.418196 (E_RNA) where: Base-Base interactions energy: -903.346 where: short stacking energy: -352.097 Base-Backbone interact. energy: -3.810 local terms energy: -346.262234 where: bonds (distance) C4'-P energy: -64.448 bonds (distance) P-C4' energy: -70.508 flat angles C4'-P-C4' energy: -74.822 flat angles P-C4'-P energy: -52.886 tors. eta vs tors. theta energy: -83.598 Dist. restrs. and SS energy: 5.093 (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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1217.867325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.867325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.514320 (E_RNA) where: Base-Base interactions energy: -880.211 where: short stacking energy: -341.114 Base-Backbone interact. energy: -2.440 local terms energy: -336.863955 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -70.010 flat angles C4'-P-C4' energy: -70.505 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -84.105 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: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1202.917870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.917870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.050234 (E_RNA) where: Base-Base interactions energy: -892.158 where: short stacking energy: -336.231 Base-Backbone interact. energy: -1.811 local terms energy: -312.080764 where: bonds (distance) C4'-P energy: -56.758 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -75.505 flat angles P-C4'-P energy: -51.050 tors. eta vs tors. theta energy: -74.549 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1159.403110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.403110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.291058 (E_RNA) where: Base-Base interactions energy: -859.568 where: short stacking energy: -334.176 Base-Backbone interact. energy: 1.079 local terms energy: -302.801434 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -77.756 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: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1114.037540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.037540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.318072 (E_RNA) where: Base-Base interactions energy: -813.756 where: short stacking energy: -310.366 Base-Backbone interact. energy: -1.389 local terms energy: -302.172571 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -65.793 flat angles C4'-P-C4' energy: -62.989 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -74.475 Dist. restrs. and SS energy: 3.281 (S_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: 16 Temperature: 1.150000 Total energy: -1096.287806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.287806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.471061 (E_RNA) where: Base-Base interactions energy: -797.582 where: short stacking energy: -300.838 Base-Backbone interact. energy: -0.578 local terms energy: -301.310911 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -63.371 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1115.478436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.478436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.429851 (E_RNA) where: Base-Base interactions energy: -815.595 where: short stacking energy: -308.026 Base-Backbone interact. energy: -3.567 local terms energy: -297.267802 where: bonds (distance) C4'-P energy: -51.906 bonds (distance) P-C4' energy: -60.462 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -84.066 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: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1015.121896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.121896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.843637 (E_RNA) where: Base-Base interactions energy: -756.191 where: short stacking energy: -279.929 Base-Backbone interact. energy: -1.851 local terms energy: -268.801185 where: bonds (distance) C4'-P energy: -57.211 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -43.496 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 11.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1008.888499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.888499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.286399 (E_RNA) where: Base-Base interactions energy: -753.893 where: short stacking energy: -281.139 Base-Backbone interact. energy: -2.345 local terms energy: -260.047549 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -70.966 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -920.554852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.554852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.656981 (E_RNA) where: Base-Base interactions energy: -679.520 where: short stacking energy: -246.650 Base-Backbone interact. energy: -0.011 local terms energy: -248.125071 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -62.594 flat angles C4'-P-C4' energy: -41.159 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1270.171215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.171215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.513185 (E_RNA) where: Base-Base interactions energy: -922.939 where: short stacking energy: -357.076 Base-Backbone interact. energy: -2.088 local terms energy: -350.486545 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -66.645 flat angles C4'-P-C4' energy: -70.563 flat angles P-C4'-P energy: -53.441 tors. eta vs tors. theta energy: -86.669 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1201.377306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.377306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.758979 (E_RNA) where: Base-Base interactions energy: -858.363 where: short stacking energy: -343.780 Base-Backbone interact. energy: -4.039 local terms energy: -343.357241 where: bonds (distance) C4'-P energy: -66.843 bonds (distance) P-C4' energy: -75.945 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -46.721 tors. eta vs tors. theta energy: -84.544 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1199.376009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.376009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.631509 (E_RNA) where: Base-Base interactions energy: -879.634 where: short stacking energy: -319.893 Base-Backbone interact. energy: -3.507 local terms energy: -317.490377 where: bonds (distance) C4'-P energy: -55.180 bonds (distance) P-C4' energy: -58.863 flat angles C4'-P-C4' energy: -67.730 flat angles P-C4'-P energy: -53.294 tors. eta vs tors. theta energy: -82.423 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1158.443368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.443368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.891440 (E_RNA) where: Base-Base interactions energy: -839.861 where: short stacking energy: -324.622 Base-Backbone interact. energy: 5.507 local terms energy: -325.537937 where: bonds (distance) C4'-P energy: -63.017 bonds (distance) P-C4' energy: -56.523 flat angles C4'-P-C4' energy: -72.808 flat angles P-C4'-P energy: -53.033 tors. eta vs tors. theta energy: -80.157 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: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1118.272891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.272891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.978715 (E_RNA) where: Base-Base interactions energy: -816.114 where: short stacking energy: -325.160 Base-Backbone interact. energy: -1.497 local terms energy: -303.367735 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -61.762 flat angles C4'-P-C4' energy: -70.396 flat angles P-C4'-P energy: -45.452 tors. eta vs tors. theta energy: -74.843 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1089.840565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.840565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.648720 (E_RNA) where: Base-Base interactions energy: -788.559 where: short stacking energy: -304.084 Base-Backbone interact. energy: -2.445 local terms energy: -302.644455 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -70.761 flat angles P-C4'-P energy: -55.810 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1126.915143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.915143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.865669 (E_RNA) where: Base-Base interactions energy: -840.352 where: short stacking energy: -333.245 Base-Backbone interact. energy: 2.022 local terms energy: -289.535775 where: bonds (distance) C4'-P energy: -68.160 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -74.255 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1070.804477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.804477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.699220 (E_RNA) where: Base-Base interactions energy: -792.761 where: short stacking energy: -313.593 Base-Backbone interact. energy: 1.537 local terms energy: -284.475972 where: bonds (distance) C4'-P energy: -65.550 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -61.761 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 4.895 (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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -994.585310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.585310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.642809 (E_RNA) where: Base-Base interactions energy: -760.955 where: short stacking energy: -297.220 Base-Backbone interact. energy: -3.121 local terms energy: -242.566922 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -58.949 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -938.460117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.460117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.002124 (E_RNA) where: Base-Base interactions energy: -712.530 where: short stacking energy: -266.133 Base-Backbone interact. energy: -1.283 local terms energy: -234.189586 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -56.586 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -56.705 Dist. restrs. and SS energy: 9.542 (S_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: 18 Temperature: 0.900000 Total energy: -1296.017649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.017649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.006915 (E_RNA) where: Base-Base interactions energy: -947.334 where: short stacking energy: -368.171 Base-Backbone interact. energy: -4.189 local terms energy: -346.484608 where: bonds (distance) C4'-P energy: -63.478 bonds (distance) P-C4' energy: -70.153 flat angles C4'-P-C4' energy: -73.266 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -92.014 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1193.387366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.387366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.768186 (E_RNA) where: Base-Base interactions energy: -883.860 where: short stacking energy: -346.481 Base-Backbone interact. energy: -1.011 local terms energy: -312.896820 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -63.879 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -81.896 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1194.424770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.424770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.550519 (E_RNA) where: Base-Base interactions energy: -866.787 where: short stacking energy: -340.268 Base-Backbone interact. energy: -2.463 local terms energy: -327.300532 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -73.621 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -82.137 Dist. restrs. and SS energy: 2.126 (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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1150.573295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.573295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.326723 (E_RNA) where: Base-Base interactions energy: -844.087 where: short stacking energy: -323.848 Base-Backbone interact. energy: -0.070 local terms energy: -311.169913 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -69.828 flat angles C4'-P-C4' energy: -74.422 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -72.596 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1099.617361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.617361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.524728 (E_RNA) where: Base-Base interactions energy: -792.306 where: short stacking energy: -310.429 Base-Backbone interact. energy: -4.327 local terms energy: -308.892623 where: bonds (distance) C4'-P energy: -56.409 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -55.324 tors. eta vs tors. theta energy: -69.199 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1073.767470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.767470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.657428 (E_RNA) where: Base-Base interactions energy: -769.277 where: short stacking energy: -299.466 Base-Backbone interact. energy: 0.330 local terms energy: -309.709770 where: bonds (distance) C4'-P energy: -56.550 bonds (distance) P-C4' energy: -63.044 flat angles C4'-P-C4' energy: -69.384 flat angles P-C4'-P energy: -53.289 tors. eta vs tors. theta energy: -67.442 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1133.406468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.406468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.138336 (E_RNA) where: Base-Base interactions energy: -845.749 where: short stacking energy: -309.846 Base-Backbone interact. energy: -3.960 local terms energy: -284.428940 where: bonds (distance) C4'-P energy: -54.118 bonds (distance) P-C4' energy: -58.624 flat angles C4'-P-C4' energy: -58.538 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -75.216 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1071.440240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.440240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.244258 (E_RNA) where: Base-Base interactions energy: -799.637 where: short stacking energy: -306.542 Base-Backbone interact. energy: -1.629 local terms energy: -271.978535 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -69.204 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: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -972.580437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.580437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.633098 (E_RNA) where: Base-Base interactions energy: -727.258 where: short stacking energy: -274.251 Base-Backbone interact. energy: -1.991 local terms energy: -258.384764 where: bonds (distance) C4'-P energy: -50.123 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -56.713 Dist. restrs. and SS energy: 15.053 (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: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -974.380402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.380402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.824223 (E_RNA) where: Base-Base interactions energy: -723.036 where: short stacking energy: -273.415 Base-Backbone interact. energy: -1.263 local terms energy: -261.526037 where: bonds (distance) C4'-P energy: -60.268 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -55.651 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 11.444 (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: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1275.149897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.149897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.738890 (E_RNA) where: Base-Base interactions energy: -915.763 where: short stacking energy: -361.077 Base-Backbone interact. energy: 1.173 local terms energy: -363.148227 where: bonds (distance) C4'-P energy: -68.456 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -80.161 flat angles P-C4'-P energy: -61.352 tors. eta vs tors. theta energy: -85.790 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1224.282439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.282439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.282107 (E_RNA) where: Base-Base interactions energy: -880.088 where: short stacking energy: -343.464 Base-Backbone interact. energy: -1.923 local terms energy: -345.270400 where: bonds (distance) C4'-P energy: -68.397 bonds (distance) P-C4' energy: -72.803 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -49.345 tors. eta vs tors. theta energy: -82.882 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1139.579423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.579423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.310470 (E_RNA) where: Base-Base interactions energy: -854.372 where: short stacking energy: -324.580 Base-Backbone interact. energy: 1.371 local terms energy: -289.309661 where: bonds (distance) C4'-P energy: -63.484 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -69.111 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1134.076933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.076933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.242710 (E_RNA) where: Base-Base interactions energy: -824.599 where: short stacking energy: -298.871 Base-Backbone interact. energy: -1.674 local terms energy: -313.969247 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -78.528 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1150.424472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.424472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.386152 (E_RNA) where: Base-Base interactions energy: -817.386 where: short stacking energy: -315.528 Base-Backbone interact. energy: -3.006 local terms energy: -332.994259 where: bonds (distance) C4'-P energy: -65.237 bonds (distance) P-C4' energy: -66.881 flat angles C4'-P-C4' energy: -75.571 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -80.168 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1152.207881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.207881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.676956 (E_RNA) where: Base-Base interactions energy: -843.251 where: short stacking energy: -320.016 Base-Backbone interact. energy: -0.065 local terms energy: -309.360616 where: bonds (distance) C4'-P energy: -59.325 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -64.906 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -70.747 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: 19 Temperature: 1.200000 Total energy: -1035.889776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.889776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.121389 (E_RNA) where: Base-Base interactions energy: -763.468 where: short stacking energy: -283.674 Base-Backbone interact. energy: -1.206 local terms energy: -276.447729 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -54.045 flat angles C4'-P-C4' energy: -75.741 flat angles P-C4'-P energy: -44.271 tors. eta vs tors. theta energy: -59.868 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1011.797187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.797187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.263220 (E_RNA) where: Base-Base interactions energy: -763.857 where: short stacking energy: -296.746 Base-Backbone interact. energy: -2.750 local terms energy: -251.656029 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -71.777 Dist. restrs. and SS energy: 6.466 (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: 19 Temperature: 1.300000 Total energy: -1017.863610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.863610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.425497 (E_RNA) where: Base-Base interactions energy: -760.135 where: short stacking energy: -285.687 Base-Backbone interact. energy: -0.669 local terms energy: -260.621209 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -38.244 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -987.712186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.712186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.019993 (E_RNA) where: Base-Base interactions energy: -750.947 where: short stacking energy: -279.642 Base-Backbone interact. energy: 0.974 local terms energy: -245.046607 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 7.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1298.500172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.500172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.455182 (E_RNA) where: Base-Base interactions energy: -944.103 where: short stacking energy: -363.812 Base-Backbone interact. energy: -1.988 local terms energy: -353.363718 where: bonds (distance) C4'-P energy: -69.804 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -51.857 tors. eta vs tors. theta energy: -89.682 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: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1204.566592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.566592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.081559 (E_RNA) where: Base-Base interactions energy: -881.557 where: short stacking energy: -338.820 Base-Backbone interact. energy: 3.289 local terms energy: -328.813620 where: bonds (distance) C4'-P energy: -65.153 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -75.085 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -87.819 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1173.621683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.621683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.929115 (E_RNA) where: Base-Base interactions energy: -876.600 where: short stacking energy: -342.210 Base-Backbone interact. energy: -1.601 local terms energy: -300.728198 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -63.206 flat angles C4'-P-C4' energy: -70.576 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -75.608 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1154.575146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.575146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.210802 (E_RNA) where: Base-Base interactions energy: -864.122 where: short stacking energy: -329.773 Base-Backbone interact. energy: -1.708 local terms energy: -294.380137 where: bonds (distance) C4'-P energy: -56.333 bonds (distance) P-C4' energy: -65.566 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -65.343 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1123.420983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.420983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.856733 (E_RNA) where: Base-Base interactions energy: -804.925 where: short stacking energy: -317.393 Base-Backbone interact. energy: 0.059 local terms energy: -323.991218 where: bonds (distance) C4'-P energy: -62.556 bonds (distance) P-C4' energy: -67.938 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -77.382 Dist. restrs. and SS energy: 5.436 (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: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1142.392863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.392863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.832574 (E_RNA) where: Base-Base interactions energy: -836.679 where: short stacking energy: -309.838 Base-Backbone interact. energy: -0.172 local terms energy: -305.981369 where: bonds (distance) C4'-P energy: -65.548 bonds (distance) P-C4' energy: -58.141 flat angles C4'-P-C4' energy: -65.532 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -72.355 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: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1047.738055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.738055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.381949 (E_RNA) where: Base-Base interactions energy: -810.080 where: short stacking energy: -298.586 Base-Backbone interact. energy: -2.755 local terms energy: -240.546683 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -67.676 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1052.759871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.759871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.413246 (E_RNA) where: Base-Base interactions energy: -773.934 where: short stacking energy: -294.933 Base-Backbone interact. energy: -1.454 local terms energy: -280.025248 where: bonds (distance) C4'-P energy: -58.295 bonds (distance) P-C4' energy: -60.643 flat angles C4'-P-C4' energy: -61.364 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -66.739 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1029.116674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.116674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.127226 (E_RNA) where: Base-Base interactions energy: -776.694 where: short stacking energy: -312.332 Base-Backbone interact. energy: -3.635 local terms energy: -259.798574 where: bonds (distance) C4'-P energy: -57.441 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -72.436 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -964.089247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.089247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.988288 (E_RNA) where: Base-Base interactions energy: -737.627 where: short stacking energy: -263.244 Base-Backbone interact. energy: -1.334 local terms energy: -229.027062 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1301.148146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.148146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.646036 (E_RNA) where: Base-Base interactions energy: -935.189 where: short stacking energy: -368.749 Base-Backbone interact. energy: -0.422 local terms energy: -366.035578 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -72.607 flat angles C4'-P-C4' energy: -78.678 flat angles P-C4'-P energy: -55.562 tors. eta vs tors. theta energy: -93.058 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1221.163439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.163439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.728002 (E_RNA) where: Base-Base interactions energy: -886.071 where: short stacking energy: -336.688 Base-Backbone interact. energy: 0.776 local terms energy: -338.433071 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -73.725 flat angles C4'-P-C4' energy: -71.042 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -83.851 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1219.259381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.259381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.819283 (E_RNA) where: Base-Base interactions energy: -901.955 where: short stacking energy: -340.975 Base-Backbone interact. energy: -3.019 local terms energy: -314.845128 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -65.362 flat angles C4'-P-C4' energy: -70.961 flat angles P-C4'-P energy: -39.502 tors. eta vs tors. theta energy: -75.636 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1146.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.439558 (E_RNA) where: Base-Base interactions energy: -831.339 where: short stacking energy: -320.326 Base-Backbone interact. energy: -3.540 local terms energy: -314.560000 where: bonds (distance) C4'-P energy: -50.250 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -79.687 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -72.937 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1133.894727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.894727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.378947 (E_RNA) where: Base-Base interactions energy: -839.557 where: short stacking energy: -318.449 Base-Backbone interact. energy: -3.230 local terms energy: -294.592736 where: bonds (distance) C4'-P energy: -57.762 bonds (distance) P-C4' energy: -51.824 flat angles C4'-P-C4' energy: -70.017 flat angles P-C4'-P energy: -38.027 tors. eta vs tors. theta energy: -76.963 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1139.989847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.989847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.094752 (E_RNA) where: Base-Base interactions energy: -842.835 where: short stacking energy: -315.146 Base-Backbone interact. energy: 1.933 local terms energy: -300.193238 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -79.693 flat angles P-C4'-P energy: -46.081 tors. eta vs tors. theta energy: -70.582 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1027.666282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.666282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.920084 (E_RNA) where: Base-Base interactions energy: -766.725 where: short stacking energy: -287.958 Base-Backbone interact. energy: 4.413 local terms energy: -274.607257 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -60.484 flat angles C4'-P-C4' energy: -65.793 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1045.393884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.393884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.202519 (E_RNA) where: Base-Base interactions energy: -773.535 where: short stacking energy: -295.310 Base-Backbone interact. energy: -1.661 local terms energy: -274.006282 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -59.372 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1006.790550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.790550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.504786 (E_RNA) where: Base-Base interactions energy: -762.244 where: short stacking energy: -274.333 Base-Backbone interact. energy: 1.124 local terms energy: -249.385016 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -36.287 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1021.783199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.783199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.056710 (E_RNA) where: Base-Base interactions energy: -759.731 where: short stacking energy: -280.204 Base-Backbone interact. energy: -0.465 local terms energy: -267.860819 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1299.491779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.491779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.447996 (E_RNA) where: Base-Base interactions energy: -955.457 where: short stacking energy: -370.903 Base-Backbone interact. energy: 1.755 local terms energy: -346.746161 where: bonds (distance) C4'-P energy: -66.849 bonds (distance) P-C4' energy: -63.076 flat angles C4'-P-C4' energy: -78.652 flat angles P-C4'-P energy: -46.891 tors. eta vs tors. theta energy: -91.278 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1211.077344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.077344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.857514 (E_RNA) where: Base-Base interactions energy: -877.030 where: short stacking energy: -329.856 Base-Backbone interact. energy: -2.661 local terms energy: -333.165905 where: bonds (distance) C4'-P energy: -72.444 bonds (distance) P-C4' energy: -61.526 flat angles C4'-P-C4' energy: -71.747 flat angles P-C4'-P energy: -48.271 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1214.384758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.384758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.478953 (E_RNA) where: Base-Base interactions energy: -894.528 where: short stacking energy: -337.013 Base-Backbone interact. energy: -1.242 local terms energy: -319.709403 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -62.168 flat angles C4'-P-C4' energy: -63.466 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -83.744 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1155.737237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.737237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.708359 (E_RNA) where: Base-Base interactions energy: -861.197 where: short stacking energy: -330.657 Base-Backbone interact. energy: -1.029 local terms energy: -297.482666 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -47.513 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1178.407038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.407038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.150320 (E_RNA) where: Base-Base interactions energy: -851.190 where: short stacking energy: -329.316 Base-Backbone interact. energy: 1.080 local terms energy: -329.040763 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -64.363 flat angles C4'-P-C4' energy: -64.945 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -88.254 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: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1104.294458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.294458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.870098 (E_RNA) where: Base-Base interactions energy: -823.822 where: short stacking energy: -320.026 Base-Backbone interact. energy: -0.372 local terms energy: -285.676267 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -64.640 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -76.902 Dist. restrs. and SS energy: 5.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1038.973783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.973783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.397127 (E_RNA) where: Base-Base interactions energy: -769.056 where: short stacking energy: -280.963 Base-Backbone interact. energy: 5.671 local terms energy: -281.012266 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -59.395 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 5.423 (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: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1033.163022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.163022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.915486 (E_RNA) where: Base-Base interactions energy: -745.508 where: short stacking energy: -303.962 Base-Backbone interact. energy: -0.655 local terms energy: -293.752518 where: bonds (distance) C4'-P energy: -59.392 bonds (distance) P-C4' energy: -66.610 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -994.515470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.515470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.416787 (E_RNA) where: Base-Base interactions energy: -742.065 where: short stacking energy: -294.307 Base-Backbone interact. energy: 2.062 local terms energy: -260.413641 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -62.133 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -62.155 Dist. restrs. and SS energy: 5.901 (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: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1011.762943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.762943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.055757 (E_RNA) where: Base-Base interactions energy: -748.477 where: short stacking energy: -293.651 Base-Backbone interact. energy: -0.883 local terms energy: -269.695894 where: bonds (distance) C4'-P energy: -63.545 bonds (distance) P-C4' energy: -50.563 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -72.904 Dist. restrs. and SS energy: 7.293 (S_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: 23 Temperature: 0.900000 Total energy: -1281.237180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.237180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.030827 (E_RNA) where: Base-Base interactions energy: -932.183 where: short stacking energy: -355.437 Base-Backbone interact. energy: -0.900 local terms energy: -348.947285 where: bonds (distance) C4'-P energy: -71.282 bonds (distance) P-C4' energy: -63.695 flat angles C4'-P-C4' energy: -70.434 flat angles P-C4'-P energy: -54.616 tors. eta vs tors. theta energy: -88.921 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1196.037620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.037620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.556487 (E_RNA) where: Base-Base interactions energy: -872.386 where: short stacking energy: -336.391 Base-Backbone interact. energy: -1.884 local terms energy: -324.286110 where: bonds (distance) C4'-P energy: -56.996 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -72.739 flat angles P-C4'-P energy: -48.789 tors. eta vs tors. theta energy: -80.214 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1234.624519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.624519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.163578 (E_RNA) where: Base-Base interactions energy: -903.437 where: short stacking energy: -348.121 Base-Backbone interact. energy: 0.916 local terms energy: -332.642557 where: bonds (distance) C4'-P energy: -60.219 bonds (distance) P-C4' energy: -68.438 flat angles C4'-P-C4' energy: -68.682 flat angles P-C4'-P energy: -54.037 tors. eta vs tors. theta energy: -81.266 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1202.976726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.976726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.322035 (E_RNA) where: Base-Base interactions energy: -871.029 where: short stacking energy: -334.571 Base-Backbone interact. energy: -3.372 local terms energy: -328.920649 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -61.923 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -55.446 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1115.921596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.921596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.369701 (E_RNA) where: Base-Base interactions energy: -825.162 where: short stacking energy: -299.776 Base-Backbone interact. energy: -2.373 local terms energy: -298.834656 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: 10.448 (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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1080.165103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.165103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.773913 (E_RNA) where: Base-Base interactions energy: -801.205 where: short stacking energy: -293.028 Base-Backbone interact. energy: -2.641 local terms energy: -278.927607 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -67.097 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1051.820368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.820368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.261254 (E_RNA) where: Base-Base interactions energy: -792.873 where: short stacking energy: -295.839 Base-Backbone interact. energy: 0.498 local terms energy: -264.886331 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -46.635 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1039.171396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.171396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.100551 (E_RNA) where: Base-Base interactions energy: -759.013 where: short stacking energy: -277.312 Base-Backbone interact. energy: -0.137 local terms energy: -289.950897 where: bonds (distance) C4'-P energy: -67.697 bonds (distance) P-C4' energy: -70.601 flat angles C4'-P-C4' energy: -61.198 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1009.963645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.963645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.139664 (E_RNA) where: Base-Base interactions energy: -747.021 where: short stacking energy: -279.675 Base-Backbone interact. energy: -1.406 local terms energy: -269.712368 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -65.737 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -960.788899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.788899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.397460 (E_RNA) where: Base-Base interactions energy: -736.536 where: short stacking energy: -275.679 Base-Backbone interact. energy: 4.601 local terms energy: -234.462619 where: bonds (distance) C4'-P energy: -57.867 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -27.752 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 5.609 (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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1290.360370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.360370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.072145 (E_RNA) where: Base-Base interactions energy: -939.204 where: short stacking energy: -360.485 Base-Backbone interact. energy: -0.572 local terms energy: -351.297057 where: bonds (distance) C4'-P energy: -65.354 bonds (distance) P-C4' energy: -75.597 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -92.271 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: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1223.225063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.225063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.940963 (E_RNA) where: Base-Base interactions energy: -885.745 where: short stacking energy: -340.918 Base-Backbone interact. energy: -0.248 local terms energy: -337.947285 where: bonds (distance) C4'-P energy: -68.682 bonds (distance) P-C4' energy: -70.584 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -44.989 tors. eta vs tors. theta energy: -84.707 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1215.138213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.138213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.996385 (E_RNA) where: Base-Base interactions energy: -886.415 where: short stacking energy: -344.147 Base-Backbone interact. energy: -1.149 local terms energy: -328.432245 where: bonds (distance) C4'-P energy: -64.673 bonds (distance) P-C4' energy: -64.582 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -51.970 tors. eta vs tors. theta energy: -75.310 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: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1193.327927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.327927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.063913 (E_RNA) where: Base-Base interactions energy: -868.903 where: short stacking energy: -335.302 Base-Backbone interact. energy: 0.501 local terms energy: -325.661872 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -64.763 flat angles C4'-P-C4' energy: -76.999 flat angles P-C4'-P energy: -42.966 tors. eta vs tors. theta energy: -76.410 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: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1128.341302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.341302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.759098 (E_RNA) where: Base-Base interactions energy: -837.726 where: short stacking energy: -326.191 Base-Backbone interact. energy: -4.789 local terms energy: -292.243708 where: bonds (distance) C4'-P energy: -61.428 bonds (distance) P-C4' energy: -57.720 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: 6.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1077.684015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.684015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.011147 (E_RNA) where: Base-Base interactions energy: -802.205 where: short stacking energy: -299.855 Base-Backbone interact. energy: -2.055 local terms energy: -280.751244 where: bonds (distance) C4'-P energy: -62.464 bonds (distance) P-C4' energy: -61.404 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1090.272270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.272270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.148759 (E_RNA) where: Base-Base interactions energy: -801.927 where: short stacking energy: -298.597 Base-Backbone interact. energy: -0.987 local terms energy: -289.235491 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -64.972 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: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1023.706256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.706256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.636096 (E_RNA) where: Base-Base interactions energy: -761.468 where: short stacking energy: -271.479 Base-Backbone interact. energy: 0.919 local terms energy: -266.086688 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -54.541 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -56.175 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -984.008687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.008687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.297987 (E_RNA) where: Base-Base interactions energy: -754.495 where: short stacking energy: -273.702 Base-Backbone interact. energy: 3.710 local terms energy: -235.513154 where: bonds (distance) C4'-P energy: -58.436 bonds (distance) P-C4' energy: -47.001 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -56.275 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -999.941621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.941621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.214118 (E_RNA) where: Base-Base interactions energy: -751.220 where: short stacking energy: -284.278 Base-Backbone interact. energy: -1.442 local terms energy: -254.552508 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -44.258 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1296.361415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.361415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.015108 (E_RNA) where: Base-Base interactions energy: -956.520 where: short stacking energy: -365.913 Base-Backbone interact. energy: -0.741 local terms energy: -339.753873 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -75.831 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -89.126 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1222.912803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.912803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.908856 (E_RNA) where: Base-Base interactions energy: -867.277 where: short stacking energy: -345.509 Base-Backbone interact. energy: -1.212 local terms energy: -356.420159 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -76.820 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -88.071 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1235.186230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.186230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.434695 (E_RNA) where: Base-Base interactions energy: -906.803 where: short stacking energy: -340.541 Base-Backbone interact. energy: 2.291 local terms energy: -330.923430 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -72.530 flat angles P-C4'-P energy: -52.891 tors. eta vs tors. theta energy: -86.440 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: 25 Temperature: 1.050000 Total energy: -1201.147323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.147323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.071143 (E_RNA) where: Base-Base interactions energy: -859.523 where: short stacking energy: -338.891 Base-Backbone interact. energy: -1.152 local terms energy: -341.396491 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -63.908 flat angles C4'-P-C4' energy: -75.314 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -86.117 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: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1109.975078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.975078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.748539 (E_RNA) where: Base-Base interactions energy: -828.183 where: short stacking energy: -309.985 Base-Backbone interact. energy: 2.409 local terms energy: -291.974588 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -65.788 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: 7.773 (S_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: 25 Temperature: 1.150000 Total energy: -1141.924442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.924442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.948269 (E_RNA) where: Base-Base interactions energy: -839.783 where: short stacking energy: -319.247 Base-Backbone interact. energy: -0.033 local terms energy: -303.132139 where: bonds (distance) C4'-P energy: -54.859 bonds (distance) P-C4' energy: -66.501 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -42.429 tors. eta vs tors. theta energy: -71.422 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1089.086070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.086070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.781007 (E_RNA) where: Base-Base interactions energy: -825.900 where: short stacking energy: -320.242 Base-Backbone interact. energy: -1.110 local terms energy: -265.771346 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -75.583 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1032.538515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.538515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.837883 (E_RNA) where: Base-Base interactions energy: -763.973 where: short stacking energy: -276.806 Base-Backbone interact. energy: -2.845 local terms energy: -271.020071 where: bonds (distance) C4'-P energy: -56.106 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -66.966 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -67.189 Dist. restrs. and SS energy: 5.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1004.770041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.770041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.767720 (E_RNA) where: Base-Base interactions energy: -738.833 where: short stacking energy: -278.964 Base-Backbone interact. energy: 4.003 local terms energy: -276.937162 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -63.012 flat angles C4'-P-C4' energy: -62.371 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -62.359 Dist. restrs. and SS energy: 6.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1019.939222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.939222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.242471 (E_RNA) where: Base-Base interactions energy: -773.629 where: short stacking energy: -305.325 Base-Backbone interact. energy: 10.011 local terms energy: -260.623692 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -78.365 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1326.135395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.135395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.686991 (E_RNA) where: Base-Base interactions energy: -971.767 where: short stacking energy: -365.216 Base-Backbone interact. energy: 1.019 local terms energy: -355.939072 where: bonds (distance) C4'-P energy: -73.375 bonds (distance) P-C4' energy: -71.492 flat angles C4'-P-C4' energy: -72.623 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -93.267 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1195.888935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.888935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.510825 (E_RNA) where: Base-Base interactions energy: -872.917 where: short stacking energy: -327.883 Base-Backbone interact. energy: -1.428 local terms energy: -324.166204 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -72.482 flat angles C4'-P-C4' energy: -66.862 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -77.632 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1218.391047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.391047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.988571 (E_RNA) where: Base-Base interactions energy: -900.941 where: short stacking energy: -351.017 Base-Backbone interact. energy: 0.504 local terms energy: -318.551928 where: bonds (distance) C4'-P energy: -55.871 bonds (distance) P-C4' energy: -66.323 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -86.473 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1182.570376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.570376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.355328 (E_RNA) where: Base-Base interactions energy: -863.332 where: short stacking energy: -332.679 Base-Backbone interact. energy: -0.347 local terms energy: -319.675678 where: bonds (distance) C4'-P energy: -60.689 bonds (distance) P-C4' energy: -60.369 flat angles C4'-P-C4' energy: -72.459 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -81.814 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1135.480800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.480800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.600194 (E_RNA) where: Base-Base interactions energy: -842.656 where: short stacking energy: -317.671 Base-Backbone interact. energy: -2.885 local terms energy: -291.059911 where: bonds (distance) C4'-P energy: -58.384 bonds (distance) P-C4' energy: -63.537 flat angles C4'-P-C4' energy: -64.560 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -68.397 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: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1101.040372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.040372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.060945 (E_RNA) where: Base-Base interactions energy: -806.221 where: short stacking energy: -305.362 Base-Backbone interact. energy: 0.432 local terms energy: -302.272134 where: bonds (distance) C4'-P energy: -67.121 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -41.420 tors. eta vs tors. theta energy: -71.108 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1101.015669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.015669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.757038 (E_RNA) where: Base-Base interactions energy: -809.358 where: short stacking energy: -294.746 Base-Backbone interact. energy: -1.696 local terms energy: -290.702824 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -65.029 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -73.298 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1029.203333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.203333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.755832 (E_RNA) where: Base-Base interactions energy: -752.817 where: short stacking energy: -269.542 Base-Backbone interact. energy: -3.330 local terms energy: -277.608136 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -54.997 flat angles P-C4'-P energy: -45.558 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 4.552 (S_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: 26 Temperature: 1.300000 Total energy: -1008.461509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.461509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.827593 (E_RNA) where: Base-Base interactions energy: -744.246 where: short stacking energy: -273.714 Base-Backbone interact. energy: -2.603 local terms energy: -265.978894 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -52.731 flat angles C4'-P-C4' energy: -56.835 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -65.842 Dist. restrs. and SS energy: 4.366 (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: 26 Temperature: 1.350000 Total energy: -1020.827702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.827702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.247366 (E_RNA) where: Base-Base interactions energy: -762.264 where: short stacking energy: -298.138 Base-Backbone interact. energy: 1.891 local terms energy: -267.874785 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -75.159 Dist. restrs. and SS energy: 7.420 (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: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1301.245885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.245885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.920029 (E_RNA) where: Base-Base interactions energy: -959.293 where: short stacking energy: -367.895 Base-Backbone interact. energy: 0.009 local terms energy: -342.635550 where: bonds (distance) C4'-P energy: -61.426 bonds (distance) P-C4' energy: -69.121 flat angles C4'-P-C4' energy: -72.387 flat angles P-C4'-P energy: -56.471 tors. eta vs tors. theta energy: -83.230 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1257.443115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.443115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.628641 (E_RNA) where: Base-Base interactions energy: -916.942 where: short stacking energy: -346.981 Base-Backbone interact. energy: -1.515 local terms energy: -339.170995 where: bonds (distance) C4'-P energy: -73.117 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: 0.186 (S_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: -1186.680130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.680130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.087169 (E_RNA) where: Base-Base interactions energy: -862.303 where: short stacking energy: -338.810 Base-Backbone interact. energy: 1.519 local terms energy: -328.302871 where: bonds (distance) C4'-P energy: -58.905 bonds (distance) P-C4' energy: -68.865 flat angles C4'-P-C4' energy: -73.252 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -79.639 Dist. restrs. and SS energy: 2.407 (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: 27 Temperature: 1.050000 Total energy: -1184.987228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.987228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.408350 (E_RNA) where: Base-Base interactions energy: -847.785 where: short stacking energy: -329.753 Base-Backbone interact. energy: -0.247 local terms energy: -338.376544 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -76.948 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -82.267 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1164.632499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.632499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.993561 (E_RNA) where: Base-Base interactions energy: -848.336 where: short stacking energy: -335.916 Base-Backbone interact. energy: 0.688 local terms energy: -319.345264 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -53.511 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1135.432418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.432418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.529622 (E_RNA) where: Base-Base interactions energy: -847.804 where: short stacking energy: -323.335 Base-Backbone interact. energy: 3.084 local terms energy: -291.810269 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -47.447 tors. eta vs tors. theta energy: -83.447 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1078.208128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.208128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.992887 (E_RNA) where: Base-Base interactions energy: -808.181 where: short stacking energy: -311.863 Base-Backbone interact. energy: -2.091 local terms energy: -277.721469 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -65.375 flat angles C4'-P-C4' energy: -65.321 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: 9.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1057.966648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.966648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.294226 (E_RNA) where: Base-Base interactions energy: -776.731 where: short stacking energy: -304.307 Base-Backbone interact. energy: -1.370 local terms energy: -287.192528 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -72.433 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -995.361219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.361219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.834206 (E_RNA) where: Base-Base interactions energy: -734.609 where: short stacking energy: -274.892 Base-Backbone interact. energy: -3.330 local terms energy: -263.895873 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -53.536 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1000.764656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.764656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.564634 (E_RNA) where: Base-Base interactions energy: -744.747 where: short stacking energy: -283.461 Base-Backbone interact. energy: -4.115 local terms energy: -257.702819 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1259.639845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.639845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.585152 (E_RNA) where: Base-Base interactions energy: -905.022 where: short stacking energy: -344.525 Base-Backbone interact. energy: -2.806 local terms energy: -353.756893 where: bonds (distance) C4'-P energy: -74.791 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -70.210 flat angles P-C4'-P energy: -57.992 tors. eta vs tors. theta energy: -84.254 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: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1246.032503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.032503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.949088 (E_RNA) where: Base-Base interactions energy: -912.552 where: short stacking energy: -351.881 Base-Backbone interact. energy: -3.040 local terms energy: -331.356812 where: bonds (distance) C4'-P energy: -60.341 bonds (distance) P-C4' energy: -71.734 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -79.790 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: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1219.207805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.207805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.493722 (E_RNA) where: Base-Base interactions energy: -896.727 where: short stacking energy: -341.173 Base-Backbone interact. energy: -2.677 local terms energy: -320.089289 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -69.066 flat angles C4'-P-C4' energy: -71.076 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -82.762 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: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1163.845849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.845849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.281866 (E_RNA) where: Base-Base interactions energy: -850.223 where: short stacking energy: -313.691 Base-Backbone interact. energy: -0.715 local terms energy: -317.344544 where: bonds (distance) C4'-P energy: -62.022 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -71.786 flat angles P-C4'-P energy: -51.142 tors. eta vs tors. theta energy: -77.940 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1163.526137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.526137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.119226 (E_RNA) where: Base-Base interactions energy: -847.496 where: short stacking energy: -323.351 Base-Backbone interact. energy: -4.324 local terms energy: -312.299603 where: bonds (distance) C4'-P energy: -57.784 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -71.421 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -77.500 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1143.630564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.630564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.744781 (E_RNA) where: Base-Base interactions energy: -837.268 where: short stacking energy: -324.235 Base-Backbone interact. energy: -2.497 local terms energy: -305.979747 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -70.841 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1073.245249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.245249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.641102 (E_RNA) where: Base-Base interactions energy: -787.235 where: short stacking energy: -288.492 Base-Backbone interact. energy: -2.649 local terms energy: -286.757254 where: bonds (distance) C4'-P energy: -45.564 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -48.122 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1067.991199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.991199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.975847 (E_RNA) where: Base-Base interactions energy: -785.453 where: short stacking energy: -296.646 Base-Backbone interact. energy: -2.750 local terms energy: -287.773184 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -59.216 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -65.764 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1007.351913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.351913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.834694 (E_RNA) where: Base-Base interactions energy: -765.950 where: short stacking energy: -284.439 Base-Backbone interact. energy: -2.334 local terms energy: -242.550209 where: bonds (distance) C4'-P energy: -53.461 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -989.543139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.543139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.164720 (E_RNA) where: Base-Base interactions energy: -732.137 where: short stacking energy: -285.875 Base-Backbone interact. energy: -0.190 local terms energy: -262.838655 where: bonds (distance) C4'-P energy: -52.380 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -61.358 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1266.285511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.285511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.559571 (E_RNA) where: Base-Base interactions energy: -933.456 where: short stacking energy: -372.920 Base-Backbone interact. energy: -0.604 local terms energy: -333.499234 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -69.213 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -87.219 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1256.951794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.951794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.544923 (E_RNA) where: Base-Base interactions energy: -897.679 where: short stacking energy: -352.864 Base-Backbone interact. energy: -2.119 local terms energy: -357.746748 where: bonds (distance) C4'-P energy: -72.098 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -52.233 tors. eta vs tors. theta energy: -92.435 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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1226.423819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.423819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.988788 (E_RNA) where: Base-Base interactions energy: -906.886 where: short stacking energy: -354.406 Base-Backbone interact. energy: -2.087 local terms energy: -318.015787 where: bonds (distance) C4'-P energy: -55.443 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -77.479 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -83.411 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1149.803181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.803181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.964777 (E_RNA) where: Base-Base interactions energy: -843.195 where: short stacking energy: -327.801 Base-Backbone interact. energy: 0.359 local terms energy: -310.129265 where: bonds (distance) C4'-P energy: -59.816 bonds (distance) P-C4' energy: -59.206 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -49.263 tors. eta vs tors. theta energy: -75.007 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1157.546667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.546667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.409262 (E_RNA) where: Base-Base interactions energy: -867.745 where: short stacking energy: -323.391 Base-Backbone interact. energy: -0.890 local terms energy: -289.773604 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -40.023 tors. eta vs tors. theta energy: -74.778 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1138.963688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.963688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.277381 (E_RNA) where: Base-Base interactions energy: -827.469 where: short stacking energy: -308.028 Base-Backbone interact. energy: -1.918 local terms energy: -310.889775 where: bonds (distance) C4'-P energy: -55.123 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -75.722 flat angles P-C4'-P energy: -48.668 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1057.286531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.286531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.770146 (E_RNA) where: Base-Base interactions energy: -782.136 where: short stacking energy: -300.186 Base-Backbone interact. energy: -3.111 local terms energy: -274.523329 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -69.454 Dist. restrs. and SS energy: 2.484 (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: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1044.659833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.659833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.713785 (E_RNA) where: Base-Base interactions energy: -780.321 where: short stacking energy: -297.445 Base-Backbone interact. energy: -0.319 local terms energy: -269.073833 where: bonds (distance) C4'-P energy: -53.245 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1035.913120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.913120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.016990 (E_RNA) where: Base-Base interactions energy: -758.675 where: short stacking energy: -299.063 Base-Backbone interact. energy: -3.303 local terms energy: -280.039798 where: bonds (distance) C4'-P energy: -58.556 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -65.892 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -71.100 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -999.036671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.036671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.749960 (E_RNA) where: Base-Base interactions energy: -738.024 where: short stacking energy: -281.868 Base-Backbone interact. energy: -2.277 local terms energy: -267.449067 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1296.261794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.261794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.200255 (E_RNA) where: Base-Base interactions energy: -922.841 where: short stacking energy: -360.294 Base-Backbone interact. energy: 0.108 local terms energy: -374.467228 where: bonds (distance) C4'-P energy: -78.465 bonds (distance) P-C4' energy: -76.448 flat angles C4'-P-C4' energy: -72.576 flat angles P-C4'-P energy: -50.448 tors. eta vs tors. theta energy: -96.530 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: 30 Temperature: 0.950000 Total energy: -1272.726906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.726906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.254380 (E_RNA) where: Base-Base interactions energy: -916.927 where: short stacking energy: -347.416 Base-Backbone interact. energy: -2.826 local terms energy: -353.501960 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -66.692 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -48.711 tors. eta vs tors. theta energy: -87.972 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1221.975700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.975700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.382643 (E_RNA) where: Base-Base interactions energy: -885.771 where: short stacking energy: -344.215 Base-Backbone interact. energy: -0.465 local terms energy: -337.146386 where: bonds (distance) C4'-P energy: -69.889 bonds (distance) P-C4' energy: -63.114 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -82.761 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1173.472751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.472751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.502134 (E_RNA) where: Base-Base interactions energy: -863.301 where: short stacking energy: -327.615 Base-Backbone interact. energy: -1.268 local terms energy: -309.933521 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -69.038 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -80.927 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: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1185.603038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.603038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.696008 (E_RNA) where: Base-Base interactions energy: -876.510 where: short stacking energy: -330.698 Base-Backbone interact. energy: 2.360 local terms energy: -312.545929 where: bonds (distance) C4'-P energy: -66.985 bonds (distance) P-C4' energy: -65.866 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -78.828 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: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1162.989552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.989552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.974655 (E_RNA) where: Base-Base interactions energy: -836.761 where: short stacking energy: -315.601 Base-Backbone interact. energy: -1.791 local terms energy: -325.422626 where: bonds (distance) C4'-P energy: -61.901 bonds (distance) P-C4' energy: -69.737 flat angles C4'-P-C4' energy: -78.042 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1084.775353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.775353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.281186 (E_RNA) where: Base-Base interactions energy: -806.895 where: short stacking energy: -296.467 Base-Backbone interact. energy: -1.567 local terms energy: -279.819021 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -54.582 flat angles C4'-P-C4' energy: -67.439 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -74.733 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1068.721770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.721770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.072206 (E_RNA) where: Base-Base interactions energy: -811.769 where: short stacking energy: -318.730 Base-Backbone interact. energy: -0.829 local terms energy: -263.474386 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 7.350 (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: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1044.888718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.888718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.812841 (E_RNA) where: Base-Base interactions energy: -772.723 where: short stacking energy: -305.105 Base-Backbone interact. energy: 5.754 local terms energy: -280.844233 where: bonds (distance) C4'-P energy: -54.366 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -37.716 tors. eta vs tors. theta energy: -68.113 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -974.671777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.671777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.758956 (E_RNA) where: Base-Base interactions energy: -743.595 where: short stacking energy: -270.973 Base-Backbone interact. energy: -2.721 local terms energy: -236.442272 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -53.467 Dist. restrs. and SS energy: 8.087 (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: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1274.245815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.245815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.070602 (E_RNA) where: Base-Base interactions energy: -918.770 where: short stacking energy: -358.442 Base-Backbone interact. energy: -3.408 local terms energy: -353.892381 where: bonds (distance) C4'-P energy: -66.999 bonds (distance) P-C4' energy: -61.745 flat angles C4'-P-C4' energy: -78.622 flat angles P-C4'-P energy: -54.475 tors. eta vs tors. theta energy: -92.052 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: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1263.630150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.630150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.432973 (E_RNA) where: Base-Base interactions energy: -908.188 where: short stacking energy: -361.502 Base-Backbone interact. energy: -2.920 local terms energy: -353.324781 where: bonds (distance) C4'-P energy: -74.350 bonds (distance) P-C4' energy: -63.334 flat angles C4'-P-C4' energy: -73.703 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -94.999 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: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1222.908417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.908417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.445320 (E_RNA) where: Base-Base interactions energy: -891.042 where: short stacking energy: -352.057 Base-Backbone interact. energy: 1.677 local terms energy: -335.080498 where: bonds (distance) C4'-P energy: -66.841 bonds (distance) P-C4' energy: -56.156 flat angles C4'-P-C4' energy: -73.937 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -90.413 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1194.521564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.521564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.087061 (E_RNA) where: Base-Base interactions energy: -870.112 where: short stacking energy: -330.038 Base-Backbone interact. energy: 0.123 local terms energy: -325.098614 where: bonds (distance) C4'-P energy: -62.532 bonds (distance) P-C4' energy: -65.851 flat angles C4'-P-C4' energy: -73.713 flat angles P-C4'-P energy: -46.730 tors. eta vs tors. theta energy: -76.271 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1148.878276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.878276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.525091 (E_RNA) where: Base-Base interactions energy: -850.530 where: short stacking energy: -315.616 Base-Backbone interact. energy: -0.606 local terms energy: -299.388481 where: bonds (distance) C4'-P energy: -56.457 bonds (distance) P-C4' energy: -52.236 flat angles C4'-P-C4' energy: -68.127 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1138.040923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.040923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.013728 (E_RNA) where: Base-Base interactions energy: -826.813 where: short stacking energy: -318.752 Base-Backbone interact. energy: -1.311 local terms energy: -310.889603 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -59.317 flat angles C4'-P-C4' energy: -68.711 flat angles P-C4'-P energy: -49.936 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1066.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.889709 (E_RNA) where: Base-Base interactions energy: -781.484 where: short stacking energy: -301.406 Base-Backbone interact. energy: -5.337 local terms energy: -286.068586 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -61.090 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -64.372 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1053.465873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.465873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.538249 (E_RNA) where: Base-Base interactions energy: -765.196 where: short stacking energy: -299.695 Base-Backbone interact. energy: 4.673 local terms energy: -295.014520 where: bonds (distance) C4'-P energy: -66.316 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -66.733 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1056.388916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.388916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.642103 (E_RNA) where: Base-Base interactions energy: -765.837 where: short stacking energy: -305.360 Base-Backbone interact. energy: -2.859 local terms energy: -293.946568 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -58.729 flat angles P-C4'-P energy: -52.180 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 6.253 (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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -985.974187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.974187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.920944 (E_RNA) where: Base-Base interactions energy: -730.315 where: short stacking energy: -271.906 Base-Backbone interact. energy: -0.174 local terms energy: -263.432219 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1282.785129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.785129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.535949 (E_RNA) where: Base-Base interactions energy: -929.006 where: short stacking energy: -364.724 Base-Backbone interact. energy: -2.280 local terms energy: -352.250797 where: bonds (distance) C4'-P energy: -72.592 bonds (distance) P-C4' energy: -62.135 flat angles C4'-P-C4' energy: -74.562 flat angles P-C4'-P energy: -54.783 tors. eta vs tors. theta energy: -88.178 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: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1251.861854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.861854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.984647 (E_RNA) where: Base-Base interactions energy: -930.185 where: short stacking energy: -346.123 Base-Backbone interact. energy: -2.717 local terms energy: -320.082598 where: bonds (distance) C4'-P energy: -60.651 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -71.944 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -89.935 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1193.771184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.771184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.653173 (E_RNA) where: Base-Base interactions energy: -887.280 where: short stacking energy: -321.577 Base-Backbone interact. energy: 0.458 local terms energy: -307.831561 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -64.615 flat angles P-C4'-P energy: -44.465 tors. eta vs tors. theta energy: -83.432 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: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1192.962621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.962621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.863501 (E_RNA) where: Base-Base interactions energy: -868.259 where: short stacking energy: -339.631 Base-Backbone interact. energy: 0.149 local terms energy: -326.753616 where: bonds (distance) C4'-P energy: -67.615 bonds (distance) P-C4' energy: -60.228 flat angles C4'-P-C4' energy: -73.956 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1184.652396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.652396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.159524 (E_RNA) where: Base-Base interactions energy: -856.480 where: short stacking energy: -322.464 Base-Backbone interact. energy: -1.226 local terms energy: -327.452960 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -71.343 flat angles C4'-P-C4' energy: -63.009 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -83.567 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1092.732433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.050755 (E_RNA) where: Base-Base interactions energy: -802.827 where: short stacking energy: -290.078 Base-Backbone interact. energy: 2.796 local terms energy: -299.019158 where: bonds (distance) C4'-P energy: -68.031 bonds (distance) P-C4' energy: -59.558 flat angles C4'-P-C4' energy: -64.448 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -73.935 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: 7, replica: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1076.219392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.219392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.048170 (E_RNA) where: Base-Base interactions energy: -807.866 where: short stacking energy: -309.514 Base-Backbone interact. energy: 0.763 local terms energy: -271.944933 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -63.346 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -70.275 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1071.305653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.305653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.497298 (E_RNA) where: Base-Base interactions energy: -795.173 where: short stacking energy: -305.136 Base-Backbone interact. energy: 2.840 local terms energy: -284.163919 where: bonds (distance) C4'-P energy: -60.016 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -71.995 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -81.028 Dist. restrs. and SS energy: 5.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1045.126649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.126649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.517116 (E_RNA) where: Base-Base interactions energy: -769.045 where: short stacking energy: -284.271 Base-Backbone interact. energy: 1.247 local terms energy: -281.719835 where: bonds (distance) C4'-P energy: -57.509 bonds (distance) P-C4' energy: -54.383 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -61.866 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -979.363316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.363316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.430791 (E_RNA) where: Base-Base interactions energy: -740.459 where: short stacking energy: -271.753 Base-Backbone interact. energy: -0.038 local terms energy: -247.934471 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -47.995 flat angles C4'-P-C4' energy: -58.436 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1296.190632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.190632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.613554 (E_RNA) where: Base-Base interactions energy: -938.819 where: short stacking energy: -373.019 Base-Backbone interact. energy: -0.892 local terms energy: -356.902677 where: bonds (distance) C4'-P energy: -71.503 bonds (distance) P-C4' energy: -64.816 flat angles C4'-P-C4' energy: -75.796 flat angles P-C4'-P energy: -52.659 tors. eta vs tors. theta energy: -92.129 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: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1235.911873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.911873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.980716 (E_RNA) where: Base-Base interactions energy: -889.898 where: short stacking energy: -353.033 Base-Backbone interact. energy: -5.985 local terms energy: -341.098002 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -51.882 tors. eta vs tors. theta energy: -88.209 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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1191.477061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.477061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.234934 (E_RNA) where: Base-Base interactions energy: -878.847 where: short stacking energy: -333.410 Base-Backbone interact. energy: -1.247 local terms energy: -312.141271 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -65.818 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -52.749 tors. eta vs tors. theta energy: -77.751 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1211.508902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.508902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.639815 (E_RNA) where: Base-Base interactions energy: -871.973 where: short stacking energy: -341.785 Base-Backbone interact. energy: -0.671 local terms energy: -339.995377 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -64.560 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -84.845 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: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1165.230753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.230753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.633288 (E_RNA) where: Base-Base interactions energy: -851.877 where: short stacking energy: -320.267 Base-Backbone interact. energy: -3.087 local terms energy: -311.669203 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -66.446 flat angles C4'-P-C4' energy: -69.183 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -80.533 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: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1106.320682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.320682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.865884 (E_RNA) where: Base-Base interactions energy: -815.641 where: short stacking energy: -310.635 Base-Backbone interact. energy: -1.818 local terms energy: -292.406483 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1095.185358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.185358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.666887 (E_RNA) where: Base-Base interactions energy: -817.171 where: short stacking energy: -327.229 Base-Backbone interact. energy: -2.351 local terms energy: -279.144282 where: bonds (distance) C4'-P energy: -51.820 bonds (distance) P-C4' energy: -56.175 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -79.090 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1046.646474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.646474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.198889 (E_RNA) where: Base-Base interactions energy: -780.384 where: short stacking energy: -296.153 Base-Backbone interact. energy: -0.907 local terms energy: -268.907251 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 3.552 (S_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: 33 Temperature: 1.300000 Total energy: -1000.811934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.811934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.125816 (E_RNA) where: Base-Base interactions energy: -742.794 where: short stacking energy: -287.088 Base-Backbone interact. energy: 0.227 local terms energy: -267.559341 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -59.033 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -73.025 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -973.107950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.107950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.795851 (E_RNA) where: Base-Base interactions energy: -710.714 where: short stacking energy: -254.383 Base-Backbone interact. energy: -1.041 local terms energy: -270.040414 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -67.146 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1263.940407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.940407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.448282 (E_RNA) where: Base-Base interactions energy: -912.296 where: short stacking energy: -359.184 Base-Backbone interact. energy: -2.724 local terms energy: -349.429028 where: bonds (distance) C4'-P energy: -66.807 bonds (distance) P-C4' energy: -65.733 flat angles C4'-P-C4' energy: -78.315 flat angles P-C4'-P energy: -51.316 tors. eta vs tors. theta energy: -87.259 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1245.404555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.404555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.809807 (E_RNA) where: Base-Base interactions energy: -901.518 where: short stacking energy: -346.357 Base-Backbone interact. energy: 0.996 local terms energy: -346.287828 where: bonds (distance) C4'-P energy: -70.102 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -70.361 flat angles P-C4'-P energy: -53.430 tors. eta vs tors. theta energy: -85.320 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1212.518657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.518657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.321842 (E_RNA) where: Base-Base interactions energy: -895.396 where: short stacking energy: -318.791 Base-Backbone interact. energy: 1.026 local terms energy: -318.952404 where: bonds (distance) C4'-P energy: -68.280 bonds (distance) P-C4' energy: -67.445 flat angles C4'-P-C4' energy: -71.305 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -68.149 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1189.527542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.527542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.307686 (E_RNA) where: Base-Base interactions energy: -864.342 where: short stacking energy: -334.416 Base-Backbone interact. energy: -1.087 local terms energy: -324.878617 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -70.020 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -81.800 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: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1170.066147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.066147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.875384 (E_RNA) where: Base-Base interactions energy: -850.225 where: short stacking energy: -335.857 Base-Backbone interact. energy: -3.251 local terms energy: -318.398922 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -78.707 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: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1098.993973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.993973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.034883 (E_RNA) where: Base-Base interactions energy: -797.588 where: short stacking energy: -308.378 Base-Backbone interact. energy: -0.951 local terms energy: -303.495399 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -72.799 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1086.426942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.426942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.684423 (E_RNA) where: Base-Base interactions energy: -800.320 where: short stacking energy: -298.775 Base-Backbone interact. energy: -0.374 local terms energy: -287.990799 where: bonds (distance) C4'-P energy: -55.464 bonds (distance) P-C4' energy: -69.172 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1054.562783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.562783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.811041 (E_RNA) where: Base-Base interactions energy: -791.566 where: short stacking energy: -298.079 Base-Backbone interact. energy: -0.930 local terms energy: -263.315221 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -70.255 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -987.939866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.939866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.533276 (E_RNA) where: Base-Base interactions energy: -749.655 where: short stacking energy: -288.225 Base-Backbone interact. energy: 0.047 local terms energy: -244.924587 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: 6.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -986.344422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.344422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.392375 (E_RNA) where: Base-Base interactions energy: -743.398 where: short stacking energy: -283.693 Base-Backbone interact. energy: 0.174 local terms energy: -248.168365 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1287.665480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.665480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.080148 (E_RNA) where: Base-Base interactions energy: -921.225 where: short stacking energy: -357.563 Base-Backbone interact. energy: -3.372 local terms energy: -363.483471 where: bonds (distance) C4'-P energy: -73.824 bonds (distance) P-C4' energy: -73.295 flat angles C4'-P-C4' energy: -76.215 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -89.601 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1242.279445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.279445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.664530 (E_RNA) where: Base-Base interactions energy: -913.125 where: short stacking energy: -353.358 Base-Backbone interact. energy: -0.418 local terms energy: -329.121830 where: bonds (distance) C4'-P energy: -61.409 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -46.330 tors. eta vs tors. theta energy: -87.482 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1200.774567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.774567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.069119 (E_RNA) where: Base-Base interactions energy: -900.945 where: short stacking energy: -321.271 Base-Backbone interact. energy: -2.758 local terms energy: -297.365689 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -60.524 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: 0.295 (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: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1183.343872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.343872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.968789 (E_RNA) where: Base-Base interactions energy: -865.365 where: short stacking energy: -323.346 Base-Backbone interact. energy: -2.549 local terms energy: -316.054906 where: bonds (distance) C4'-P energy: -57.402 bonds (distance) P-C4' energy: -70.557 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -46.714 tors. eta vs tors. theta energy: -75.016 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1179.082472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.082472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.174417 (E_RNA) where: Base-Base interactions energy: -876.983 where: short stacking energy: -338.584 Base-Backbone interact. energy: -0.764 local terms energy: -302.427730 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -78.740 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: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1105.156877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.156877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.640289 (E_RNA) where: Base-Base interactions energy: -804.466 where: short stacking energy: -313.746 Base-Backbone interact. energy: -0.584 local terms energy: -302.589680 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -58.285 flat angles C4'-P-C4' energy: -65.608 flat angles P-C4'-P energy: -49.585 tors. eta vs tors. theta energy: -73.157 Dist. restrs. and SS energy: 2.483 (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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1110.065000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.065000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.874918 (E_RNA) where: Base-Base interactions energy: -834.395 where: short stacking energy: -339.050 Base-Backbone interact. energy: -2.878 local terms energy: -274.601760 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -55.492 flat angles P-C4'-P energy: -43.018 tors. eta vs tors. theta energy: -78.881 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1064.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.770181 (E_RNA) where: Base-Base interactions energy: -785.427 where: short stacking energy: -305.457 Base-Backbone interact. energy: -2.217 local terms energy: -280.126937 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -62.781 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -981.182815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.182815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.013654 (E_RNA) where: Base-Base interactions energy: -715.781 where: short stacking energy: -272.292 Base-Backbone interact. energy: -2.759 local terms energy: -273.473728 where: bonds (distance) C4'-P energy: -61.951 bonds (distance) P-C4' energy: -64.866 flat angles C4'-P-C4' energy: -60.496 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 10.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -971.638813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.638813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.459677 (E_RNA) where: Base-Base interactions energy: -728.054 where: short stacking energy: -277.216 Base-Backbone interact. energy: -2.026 local terms energy: -249.380553 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1311.729708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.729708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.724881 (E_RNA) where: Base-Base interactions energy: -942.147 where: short stacking energy: -378.604 Base-Backbone interact. energy: -2.632 local terms energy: -367.945500 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -70.100 flat angles C4'-P-C4' energy: -75.686 flat angles P-C4'-P energy: -54.434 tors. eta vs tors. theta energy: -99.333 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: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1268.835315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.835315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.873731 (E_RNA) where: Base-Base interactions energy: -924.985 where: short stacking energy: -358.927 Base-Backbone interact. energy: -2.294 local terms energy: -342.594847 where: bonds (distance) C4'-P energy: -65.616 bonds (distance) P-C4' energy: -64.617 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -91.275 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1229.079859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.079859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.053109 (E_RNA) where: Base-Base interactions energy: -897.931 where: short stacking energy: -330.104 Base-Backbone interact. energy: -0.773 local terms energy: -331.349442 where: bonds (distance) C4'-P energy: -66.131 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -56.030 tors. eta vs tors. theta energy: -76.318 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: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1173.698760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.698760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.367313 (E_RNA) where: Base-Base interactions energy: -862.702 where: short stacking energy: -313.091 Base-Backbone interact. energy: -1.078 local terms energy: -310.587425 where: bonds (distance) C4'-P energy: -61.412 bonds (distance) P-C4' energy: -66.279 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -71.770 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1162.837988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.920395 (E_RNA) where: Base-Base interactions energy: -852.722 where: short stacking energy: -336.666 Base-Backbone interact. energy: -1.368 local terms energy: -309.830504 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -67.662 flat angles P-C4'-P energy: -51.732 tors. eta vs tors. theta energy: -72.317 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: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1115.528041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.528041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.369259 (E_RNA) where: Base-Base interactions energy: -828.956 where: short stacking energy: -307.185 Base-Backbone interact. energy: -2.407 local terms energy: -285.005621 where: bonds (distance) C4'-P energy: -53.423 bonds (distance) P-C4' energy: -63.379 flat angles C4'-P-C4' energy: -59.299 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -65.058 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: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1098.120061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.120061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.051417 (E_RNA) where: Base-Base interactions energy: -804.824 where: short stacking energy: -316.875 Base-Backbone interact. energy: -3.291 local terms energy: -294.936393 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -66.636 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1063.859096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.859096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.165636 (E_RNA) where: Base-Base interactions energy: -780.387 where: short stacking energy: -297.768 Base-Backbone interact. energy: -1.711 local terms energy: -284.067529 where: bonds (distance) C4'-P energy: -52.036 bonds (distance) P-C4' energy: -59.092 flat angles C4'-P-C4' energy: -64.062 flat angles P-C4'-P energy: -39.069 tors. eta vs tors. theta energy: -69.808 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -989.591809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.591809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.093561 (E_RNA) where: Base-Base interactions energy: -737.328 where: short stacking energy: -273.630 Base-Backbone interact. energy: 1.561 local terms energy: -257.326711 where: bonds (distance) C4'-P energy: -53.956 bonds (distance) P-C4' energy: -60.574 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -47.396 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: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -973.603131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.603131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.491195 (E_RNA) where: Base-Base interactions energy: -735.041 where: short stacking energy: -269.565 Base-Backbone interact. energy: -1.418 local terms energy: -245.032027 where: bonds (distance) C4'-P energy: -48.056 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -58.821 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1281.673796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.673796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.060094 (E_RNA) where: Base-Base interactions energy: -947.860 where: short stacking energy: -370.577 Base-Backbone interact. energy: -2.759 local terms energy: -331.441474 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -68.191 flat angles P-C4'-P energy: -53.903 tors. eta vs tors. theta energy: -100.274 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: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1243.254037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.254037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.989117 (E_RNA) where: Base-Base interactions energy: -904.645 where: short stacking energy: -355.242 Base-Backbone interact. energy: -1.514 local terms energy: -338.829718 where: bonds (distance) C4'-P energy: -68.398 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -73.445 flat angles P-C4'-P energy: -48.773 tors. eta vs tors. theta energy: -84.504 Dist. restrs. and SS energy: 1.735 (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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1236.481857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.481857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.265579 (E_RNA) where: Base-Base interactions energy: -898.970 where: short stacking energy: -334.689 Base-Backbone interact. energy: -3.820 local terms energy: -334.475193 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -71.720 flat angles C4'-P-C4' energy: -68.401 flat angles P-C4'-P energy: -47.726 tors. eta vs tors. theta energy: -82.589 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1220.747209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.747209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.886241 (E_RNA) where: Base-Base interactions energy: -879.564 where: short stacking energy: -331.122 Base-Backbone interact. energy: -2.374 local terms energy: -338.948111 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -73.974 flat angles C4'-P-C4' energy: -72.193 flat angles P-C4'-P energy: -50.323 tors. eta vs tors. theta energy: -81.301 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: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1189.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.257711 (E_RNA) where: Base-Base interactions energy: -868.424 where: short stacking energy: -325.250 Base-Backbone interact. energy: -3.973 local terms energy: -317.860680 where: bonds (distance) C4'-P energy: -55.738 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -75.322 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -80.653 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1117.487328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.487328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.860127 (E_RNA) where: Base-Base interactions energy: -824.615 where: short stacking energy: -322.554 Base-Backbone interact. energy: -2.127 local terms energy: -294.118209 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -64.823 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -43.929 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1109.307855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.307855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.303957 (E_RNA) where: Base-Base interactions energy: -808.179 where: short stacking energy: -296.098 Base-Backbone interact. energy: -2.219 local terms energy: -300.905870 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -66.341 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1060.458574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.458574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.263436 (E_RNA) where: Base-Base interactions energy: -774.414 where: short stacking energy: -289.362 Base-Backbone interact. energy: -1.981 local terms energy: -286.867747 where: bonds (distance) C4'-P energy: -63.955 bonds (distance) P-C4' energy: -52.855 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -66.741 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -969.189211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.189211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.362808 (E_RNA) where: Base-Base interactions energy: -711.890 where: short stacking energy: -271.093 Base-Backbone interact. energy: -0.362 local terms energy: -261.110765 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -62.213 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: 4.174 (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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -955.420524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.420524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.149739 (E_RNA) where: Base-Base interactions energy: -701.970 where: short stacking energy: -258.950 Base-Backbone interact. energy: -3.411 local terms energy: -257.769574 where: bonds (distance) C4'-P energy: -54.522 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -69.941 flat angles P-C4'-P energy: -39.441 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1285.024077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.024077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.305608 (E_RNA) where: Base-Base interactions energy: -940.226 where: short stacking energy: -366.373 Base-Backbone interact. energy: -3.268 local terms energy: -341.811825 where: bonds (distance) C4'-P energy: -62.856 bonds (distance) P-C4' energy: -62.178 flat angles C4'-P-C4' energy: -73.452 flat angles P-C4'-P energy: -56.300 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1252.541859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.541859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.969699 (E_RNA) where: Base-Base interactions energy: -900.283 where: short stacking energy: -341.342 Base-Backbone interact. energy: 0.945 local terms energy: -355.631443 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -66.745 flat angles C4'-P-C4' energy: -79.410 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -91.985 Dist. restrs. and SS energy: 2.428 (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: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1243.492900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.492900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.039303 (E_RNA) where: Base-Base interactions energy: -923.581 where: short stacking energy: -349.205 Base-Backbone interact. energy: -3.623 local terms energy: -316.834703 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -65.639 flat angles C4'-P-C4' energy: -78.394 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1192.965367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.965367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.606609 (E_RNA) where: Base-Base interactions energy: -855.214 where: short stacking energy: -320.096 Base-Backbone interact. energy: -2.342 local terms energy: -336.050327 where: bonds (distance) C4'-P energy: -57.623 bonds (distance) P-C4' energy: -66.982 flat angles C4'-P-C4' energy: -75.094 flat angles P-C4'-P energy: -57.427 tors. eta vs tors. theta energy: -78.924 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: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1161.507336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.507336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.420375 (E_RNA) where: Base-Base interactions energy: -847.366 where: short stacking energy: -330.419 Base-Backbone interact. energy: -0.280 local terms energy: -314.774699 where: bonds (distance) C4'-P energy: -69.441 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -76.344 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1121.134957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.134957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.641908 (E_RNA) where: Base-Base interactions energy: -844.003 where: short stacking energy: -328.087 Base-Backbone interact. energy: -1.689 local terms energy: -278.949642 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1078.296024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.296024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.759792 (E_RNA) where: Base-Base interactions energy: -794.566 where: short stacking energy: -303.011 Base-Backbone interact. energy: -1.740 local terms energy: -284.454045 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -79.067 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1082.634773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.634773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.895249 (E_RNA) where: Base-Base interactions energy: -798.699 where: short stacking energy: -299.937 Base-Backbone interact. energy: 1.905 local terms energy: -290.100903 where: bonds (distance) C4'-P energy: -48.137 bonds (distance) P-C4' energy: -57.353 flat angles C4'-P-C4' energy: -73.205 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -69.924 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1011.446517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.446517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.186436 (E_RNA) where: Base-Base interactions energy: -744.275 where: short stacking energy: -278.493 Base-Backbone interact. energy: -0.282 local terms energy: -272.629259 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -59.760 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 5.740 (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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -960.539403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.539403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.699818 (E_RNA) where: Base-Base interactions energy: -727.952 where: short stacking energy: -265.389 Base-Backbone interact. energy: -3.477 local terms energy: -238.270958 where: bonds (distance) C4'-P energy: -52.182 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1283.344222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.344222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.776400 (E_RNA) where: Base-Base interactions energy: -940.741 where: short stacking energy: -366.319 Base-Backbone interact. energy: -0.558 local terms energy: -342.477198 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -68.320 flat angles C4'-P-C4' energy: -70.635 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -85.537 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1276.734912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.734912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.131481 (E_RNA) where: Base-Base interactions energy: -944.483 where: short stacking energy: -340.845 Base-Backbone interact. energy: 2.887 local terms energy: -335.535236 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -67.808 flat angles C4'-P-C4' energy: -72.583 flat angles P-C4'-P energy: -45.947 tors. eta vs tors. theta energy: -81.094 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1231.830082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.830082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.059724 (E_RNA) where: Base-Base interactions energy: -900.149 where: short stacking energy: -349.133 Base-Backbone interact. energy: -0.832 local terms energy: -331.078094 where: bonds (distance) C4'-P energy: -60.327 bonds (distance) P-C4' energy: -66.779 flat angles C4'-P-C4' energy: -70.244 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -87.017 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: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1209.995674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.995674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.418713 (E_RNA) where: Base-Base interactions energy: -871.755 where: short stacking energy: -348.358 Base-Backbone interact. energy: -2.317 local terms energy: -336.346426 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -66.471 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -91.603 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1160.523063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.523063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.669777 (E_RNA) where: Base-Base interactions energy: -865.432 where: short stacking energy: -334.271 Base-Backbone interact. energy: -3.028 local terms energy: -293.209690 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -56.828 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -75.519 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: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1143.934543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.934543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.353943 (E_RNA) where: Base-Base interactions energy: -839.573 where: short stacking energy: -322.953 Base-Backbone interact. energy: -2.095 local terms energy: -308.686637 where: bonds (distance) C4'-P energy: -64.533 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -71.379 flat angles P-C4'-P energy: -45.681 tors. eta vs tors. theta energy: -77.794 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1079.200829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.200829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.460310 (E_RNA) where: Base-Base interactions energy: -785.551 where: short stacking energy: -299.746 Base-Backbone interact. energy: -2.574 local terms energy: -293.334657 where: bonds (distance) C4'-P energy: -62.445 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -75.285 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: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1074.357371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.357371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.079121 (E_RNA) where: Base-Base interactions energy: -789.322 where: short stacking energy: -298.147 Base-Backbone interact. energy: 3.575 local terms energy: -290.331512 where: bonds (distance) C4'-P energy: -55.394 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -77.116 flat angles P-C4'-P energy: -34.944 tors. eta vs tors. theta energy: -66.215 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: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -984.089057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.089057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.531307 (E_RNA) where: Base-Base interactions energy: -739.211 where: short stacking energy: -273.727 Base-Backbone interact. energy: 4.026 local terms energy: -256.347093 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -64.833 Dist. restrs. and SS energy: 7.442 (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: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -935.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.376740 (E_RNA) where: Base-Base interactions energy: -704.007 where: short stacking energy: -258.938 Base-Backbone interact. energy: -1.087 local terms energy: -252.282713 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -55.023 Dist. restrs. and SS energy: 21.658 (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: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1294.223307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.223307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.839837 (E_RNA) where: Base-Base interactions energy: -933.025 where: short stacking energy: -351.543 Base-Backbone interact. energy: -2.564 local terms energy: -359.250281 where: bonds (distance) C4'-P energy: -74.751 bonds (distance) P-C4' energy: -71.623 flat angles C4'-P-C4' energy: -79.331 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -82.636 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: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1280.497369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.890388 (E_RNA) where: Base-Base interactions energy: -963.747 where: short stacking energy: -352.272 Base-Backbone interact. energy: -2.936 local terms energy: -314.207230 where: bonds (distance) C4'-P energy: -58.475 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -62.594 flat angles P-C4'-P energy: -51.434 tors. eta vs tors. theta energy: -82.470 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: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1219.161784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.161784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.933437 (E_RNA) where: Base-Base interactions energy: -897.242 where: short stacking energy: -347.603 Base-Backbone interact. energy: -0.818 local terms energy: -321.873319 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -63.808 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -88.192 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1219.700740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.700740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.118645 (E_RNA) where: Base-Base interactions energy: -901.767 where: short stacking energy: -346.530 Base-Backbone interact. energy: -1.157 local terms energy: -318.195111 where: bonds (distance) C4'-P energy: -65.589 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -71.133 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -78.404 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1177.117959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.117959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.058371 (E_RNA) where: Base-Base interactions energy: -843.378 where: short stacking energy: -339.956 Base-Backbone interact. energy: -1.675 local terms energy: -336.005133 where: bonds (distance) C4'-P energy: -72.087 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -48.657 tors. eta vs tors. theta energy: -86.912 Dist. restrs. and SS energy: 3.940 (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: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1163.789876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.789876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.141696 (E_RNA) where: Base-Base interactions energy: -866.842 where: short stacking energy: -316.960 Base-Backbone interact. energy: -2.694 local terms energy: -295.606171 where: bonds (distance) C4'-P energy: -58.561 bonds (distance) P-C4' energy: -52.991 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -76.593 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: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1091.343319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.343319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.984713 (E_RNA) where: Base-Base interactions energy: -815.294 where: short stacking energy: -310.718 Base-Backbone interact. energy: 4.252 local terms energy: -281.942977 where: bonds (distance) C4'-P energy: -54.479 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -43.544 tors. eta vs tors. theta energy: -82.576 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1058.647451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.647451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.788173 (E_RNA) where: Base-Base interactions energy: -771.154 where: short stacking energy: -299.341 Base-Backbone interact. energy: -1.001 local terms energy: -290.634039 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -74.943 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -996.281324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.281324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.530606 (E_RNA) where: Base-Base interactions energy: -743.917 where: short stacking energy: -272.126 Base-Backbone interact. energy: -2.469 local terms energy: -260.144297 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -62.772 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -62.220 Dist. restrs. and SS energy: 10.249 (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: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -952.872789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.872789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.375792 (E_RNA) where: Base-Base interactions energy: -695.959 where: short stacking energy: -255.207 Base-Backbone interact. energy: 0.499 local terms energy: -265.915411 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -70.205 flat angles C4'-P-C4' energy: -62.899 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -55.314 Dist. restrs. and SS energy: 8.503 (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: 41 Temperature: 0.900000 Total energy: -1289.739846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.739846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.012722 (E_RNA) where: Base-Base interactions energy: -936.027 where: short stacking energy: -362.027 Base-Backbone interact. energy: -1.353 local terms energy: -352.632727 where: bonds (distance) C4'-P energy: -66.893 bonds (distance) P-C4' energy: -72.787 flat angles C4'-P-C4' energy: -75.227 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -96.992 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1248.934513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.934513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.169281 (E_RNA) where: Base-Base interactions energy: -910.364 where: short stacking energy: -362.733 Base-Backbone interact. energy: 1.462 local terms energy: -340.267187 where: bonds (distance) C4'-P energy: -59.666 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -72.693 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -85.536 Dist. restrs. and SS energy: 0.235 (S_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: 41 Temperature: 1.000000 Total energy: -1247.645898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.645898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.352049 (E_RNA) where: Base-Base interactions energy: -918.795 where: short stacking energy: -341.735 Base-Backbone interact. energy: -1.955 local terms energy: -327.601500 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -71.269 flat angles P-C4'-P energy: -51.141 tors. eta vs tors. theta energy: -75.967 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1205.755258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.755258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.396917 (E_RNA) where: Base-Base interactions energy: -888.069 where: short stacking energy: -342.374 Base-Backbone interact. energy: -2.385 local terms energy: -315.943167 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -64.660 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -87.833 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1142.420446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.420446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.616165 (E_RNA) where: Base-Base interactions energy: -829.038 where: short stacking energy: -311.112 Base-Backbone interact. energy: -0.733 local terms energy: -316.845486 where: bonds (distance) C4'-P energy: -54.743 bonds (distance) P-C4' energy: -62.644 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -84.313 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1136.968707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.968707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.690987 (E_RNA) where: Base-Base interactions energy: -840.925 where: short stacking energy: -318.944 Base-Backbone interact. energy: 0.062 local terms energy: -296.827409 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -43.486 tors. eta vs tors. theta energy: -78.493 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: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1076.804130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.804130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.461913 (E_RNA) where: Base-Base interactions energy: -812.473 where: short stacking energy: -316.391 Base-Backbone interact. energy: 0.139 local terms energy: -267.127768 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -49.715 flat angles C4'-P-C4' energy: -63.243 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -74.161 Dist. restrs. and SS energy: 2.658 (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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1035.182874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.182874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.777795 (E_RNA) where: Base-Base interactions energy: -762.224 where: short stacking energy: -283.495 Base-Backbone interact. energy: 0.584 local terms energy: -281.137832 where: bonds (distance) C4'-P energy: -58.564 bonds (distance) P-C4' energy: -54.638 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -67.850 Dist. restrs. and SS energy: 7.595 (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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1060.253889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.253889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.850921 (E_RNA) where: Base-Base interactions energy: -768.707 where: short stacking energy: -283.669 Base-Backbone interact. energy: 0.318 local terms energy: -295.461797 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -63.913 flat angles C4'-P-C4' energy: -62.205 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -940.420395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.420395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.414281 (E_RNA) where: Base-Base interactions energy: -697.224 where: short stacking energy: -250.467 Base-Backbone interact. energy: -0.153 local terms energy: -257.037912 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -53.005 Dist. restrs. and SS energy: 13.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1286.644534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.644534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.776159 (E_RNA) where: Base-Base interactions energy: -923.185 where: short stacking energy: -356.169 Base-Backbone interact. energy: -4.051 local terms energy: -360.540537 where: bonds (distance) C4'-P energy: -68.406 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -81.612 flat angles P-C4'-P energy: -52.562 tors. eta vs tors. theta energy: -91.843 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1248.955390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.955390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.464235 (E_RNA) where: Base-Base interactions energy: -903.852 where: short stacking energy: -352.185 Base-Backbone interact. energy: 0.503 local terms energy: -346.114936 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -70.203 flat angles C4'-P-C4' energy: -76.282 flat angles P-C4'-P energy: -48.911 tors. eta vs tors. theta energy: -85.480 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1228.402783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.402783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.222253 (E_RNA) where: Base-Base interactions energy: -893.316 where: short stacking energy: -340.834 Base-Backbone interact. energy: -5.460 local terms energy: -330.445975 where: bonds (distance) C4'-P energy: -64.737 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -72.780 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -80.090 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1223.319857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.319857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.154385 (E_RNA) where: Base-Base interactions energy: -895.218 where: short stacking energy: -360.080 Base-Backbone interact. energy: -2.277 local terms energy: -326.658983 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -61.564 flat angles C4'-P-C4' energy: -74.087 flat angles P-C4'-P energy: -47.695 tors. eta vs tors. theta energy: -89.666 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: 42 Temperature: 1.100000 Total energy: -1159.494103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.494103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.720081 (E_RNA) where: Base-Base interactions energy: -856.477 where: short stacking energy: -324.659 Base-Backbone interact. energy: -0.190 local terms energy: -304.052318 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -62.912 flat angles C4'-P-C4' energy: -73.765 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -73.326 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1122.243961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.243961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.846613 (E_RNA) where: Base-Base interactions energy: -811.531 where: short stacking energy: -304.655 Base-Backbone interact. energy: -2.021 local terms energy: -310.293876 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -62.031 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -48.507 tors. eta vs tors. theta energy: -84.478 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: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1077.803967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.803967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.042205 (E_RNA) where: Base-Base interactions energy: -802.668 where: short stacking energy: -308.044 Base-Backbone interact. energy: 0.826 local terms energy: -278.199780 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -56.663 flat angles C4'-P-C4' energy: -66.148 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -68.333 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1035.187591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.187591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.374286 (E_RNA) where: Base-Base interactions energy: -756.713 where: short stacking energy: -287.772 Base-Backbone interact. energy: 0.169 local terms energy: -288.829965 where: bonds (distance) C4'-P energy: -57.678 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -73.724 flat angles P-C4'-P energy: -40.159 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 10.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1076.478875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.478875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.035096 (E_RNA) where: Base-Base interactions energy: -804.154 where: short stacking energy: -291.752 Base-Backbone interact. energy: 0.318 local terms energy: -274.199722 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -73.995 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -65.746 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: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -926.450397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.450397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.590597 (E_RNA) where: Base-Base interactions energy: -717.252 where: short stacking energy: -255.741 Base-Backbone interact. energy: -0.917 local terms energy: -221.421068 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -51.287 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 13.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1297.099713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.099713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.315267 (E_RNA) where: Base-Base interactions energy: -927.619 where: short stacking energy: -368.562 Base-Backbone interact. energy: -1.417 local terms energy: -368.279889 where: bonds (distance) C4'-P energy: -66.221 bonds (distance) P-C4' energy: -70.921 flat angles C4'-P-C4' energy: -77.419 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -103.087 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1256.420755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.420755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.747305 (E_RNA) where: Base-Base interactions energy: -897.745 where: short stacking energy: -340.275 Base-Backbone interact. energy: -2.082 local terms energy: -356.920174 where: bonds (distance) C4'-P energy: -69.864 bonds (distance) P-C4' energy: -70.924 flat angles C4'-P-C4' energy: -79.418 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1236.059267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.059267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.277087 (E_RNA) where: Base-Base interactions energy: -925.251 where: short stacking energy: -339.215 Base-Backbone interact. energy: -3.382 local terms energy: -307.644174 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -74.963 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1197.836224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.836224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.583570 (E_RNA) where: Base-Base interactions energy: -888.364 where: short stacking energy: -348.216 Base-Backbone interact. energy: -1.280 local terms energy: -308.939430 where: bonds (distance) C4'-P energy: -58.944 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -46.630 tors. eta vs tors. theta energy: -80.291 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: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1181.553768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.553768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.329058 (E_RNA) where: Base-Base interactions energy: -860.596 where: short stacking energy: -323.020 Base-Backbone interact. energy: -0.498 local terms energy: -321.234802 where: bonds (distance) C4'-P energy: -68.298 bonds (distance) P-C4' energy: -66.299 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -77.655 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: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1144.291297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.291297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.157894 (E_RNA) where: Base-Base interactions energy: -829.288 where: short stacking energy: -327.177 Base-Backbone interact. energy: -1.250 local terms energy: -316.620068 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -63.646 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -74.963 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1077.427366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.427366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.877656 (E_RNA) where: Base-Base interactions energy: -810.994 where: short stacking energy: -306.080 Base-Backbone interact. energy: -1.926 local terms energy: -267.957881 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -65.550 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1074.250140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.250140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.089923 (E_RNA) where: Base-Base interactions energy: -787.699 where: short stacking energy: -295.709 Base-Backbone interact. energy: 1.103 local terms energy: -290.494507 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -58.905 flat angles C4'-P-C4' energy: -60.847 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -78.786 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -993.253716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.253716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.830731 (E_RNA) where: Base-Base interactions energy: -716.363 where: short stacking energy: -276.816 Base-Backbone interact. energy: 1.571 local terms energy: -287.038817 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -66.830 flat angles P-C4'-P energy: -53.348 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 8.577 (S_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: 43 Temperature: 1.350000 Total energy: -941.277607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.277607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.751344 (E_RNA) where: Base-Base interactions energy: -694.389 where: short stacking energy: -278.546 Base-Backbone interact. energy: -1.627 local terms energy: -259.735687 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -40.112 tors. eta vs tors. theta energy: -57.715 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1284.808939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.808939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.475290 (E_RNA) where: Base-Base interactions energy: -923.034 where: short stacking energy: -358.720 Base-Backbone interact. energy: -4.293 local terms energy: -358.148463 where: bonds (distance) C4'-P energy: -60.772 bonds (distance) P-C4' energy: -71.970 flat angles C4'-P-C4' energy: -76.921 flat angles P-C4'-P energy: -52.278 tors. eta vs tors. theta energy: -96.208 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1251.492030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.492030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.183060 (E_RNA) where: Base-Base interactions energy: -912.498 where: short stacking energy: -358.820 Base-Backbone interact. energy: 2.600 local terms energy: -342.284512 where: bonds (distance) C4'-P energy: -62.390 bonds (distance) P-C4' energy: -57.918 flat angles C4'-P-C4' energy: -76.480 flat angles P-C4'-P energy: -56.218 tors. eta vs tors. theta energy: -89.278 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: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1205.518914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.518914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.934658 (E_RNA) where: Base-Base interactions energy: -884.893 where: short stacking energy: -342.496 Base-Backbone interact. energy: 4.560 local terms energy: -325.601631 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -60.080 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -51.915 tors. eta vs tors. theta energy: -83.019 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: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1202.772038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.772038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.337818 (E_RNA) where: Base-Base interactions energy: -889.006 where: short stacking energy: -330.618 Base-Backbone interact. energy: 2.148 local terms energy: -316.479943 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -72.546 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -79.553 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: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1184.601825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.601825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.785789 (E_RNA) where: Base-Base interactions energy: -869.213 where: short stacking energy: -328.490 Base-Backbone interact. energy: 0.051 local terms energy: -316.623705 where: bonds (distance) C4'-P energy: -64.771 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -64.146 flat angles P-C4'-P energy: -54.446 tors. eta vs tors. theta energy: -72.818 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: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1106.213903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.213903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.545612 (E_RNA) where: Base-Base interactions energy: -803.651 where: short stacking energy: -301.892 Base-Backbone interact. energy: -0.913 local terms energy: -306.981032 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -74.354 flat angles P-C4'-P energy: -46.693 tors. eta vs tors. theta energy: -68.933 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1103.637893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.637893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.547355 (E_RNA) where: Base-Base interactions energy: -833.897 where: short stacking energy: -319.943 Base-Backbone interact. energy: 1.681 local terms energy: -273.332064 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -56.305 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -73.872 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: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1061.652900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.652900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.217968 (E_RNA) where: Base-Base interactions energy: -786.511 where: short stacking energy: -284.707 Base-Backbone interact. energy: 1.402 local terms energy: -278.109395 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -70.788 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -64.852 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: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1003.901194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.901194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.952072 (E_RNA) where: Base-Base interactions energy: -733.751 where: short stacking energy: -272.450 Base-Backbone interact. energy: -0.597 local terms energy: -277.604185 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -68.743 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: 8.051 (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: 44 Temperature: 1.350000 Total energy: -911.845621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.845621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.841196 (E_RNA) where: Base-Base interactions energy: -687.996 where: short stacking energy: -252.966 Base-Backbone interact. energy: 1.556 local terms energy: -237.401565 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -38.299 tors. eta vs tors. theta energy: -56.633 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1288.390249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.390249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.875468 (E_RNA) where: Base-Base interactions energy: -934.269 where: short stacking energy: -356.479 Base-Backbone interact. energy: -0.567 local terms energy: -354.039742 where: bonds (distance) C4'-P energy: -71.747 bonds (distance) P-C4' energy: -70.426 flat angles C4'-P-C4' energy: -73.062 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1258.203649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.203649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.579958 (E_RNA) where: Base-Base interactions energy: -900.658 where: short stacking energy: -361.190 Base-Backbone interact. energy: -2.698 local terms energy: -355.224386 where: bonds (distance) C4'-P energy: -70.609 bonds (distance) P-C4' energy: -66.138 flat angles C4'-P-C4' energy: -74.139 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -95.316 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: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1228.077884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.077884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.921449 (E_RNA) where: Base-Base interactions energy: -893.534 where: short stacking energy: -340.348 Base-Backbone interact. energy: -3.611 local terms energy: -332.776975 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -70.564 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -49.118 tors. eta vs tors. theta energy: -80.839 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1216.222360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.222360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.802081 (E_RNA) where: Base-Base interactions energy: -902.713 where: short stacking energy: -337.961 Base-Backbone interact. energy: -2.622 local terms energy: -311.467359 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -68.565 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -80.779 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: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1140.682441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.682441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.198811 (E_RNA) where: Base-Base interactions energy: -831.826 where: short stacking energy: -308.964 Base-Backbone interact. energy: 0.132 local terms energy: -310.504337 where: bonds (distance) C4'-P energy: -55.590 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -74.420 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: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1128.617936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.617936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.528799 (E_RNA) where: Base-Base interactions energy: -827.639 where: short stacking energy: -313.252 Base-Backbone interact. energy: -1.512 local terms energy: -300.377927 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -51.524 tors. eta vs tors. theta energy: -77.552 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: 45 Temperature: 1.200000 Total energy: -1105.274347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.274347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.702596 (E_RNA) where: Base-Base interactions energy: -814.228 where: short stacking energy: -321.262 Base-Backbone interact. energy: -1.516 local terms energy: -293.959157 where: bonds (distance) C4'-P energy: -54.212 bonds (distance) P-C4' energy: -57.915 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: 4.428 (S_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: 45 Temperature: 1.250000 Total energy: -1017.591420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.591420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.387268 (E_RNA) where: Base-Base interactions energy: -734.956 where: short stacking energy: -293.760 Base-Backbone interact. energy: 0.770 local terms energy: -289.201017 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -61.195 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -70.898 Dist. restrs. and SS energy: 5.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1035.847179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.847179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.679176 (E_RNA) where: Base-Base interactions energy: -774.299 where: short stacking energy: -302.139 Base-Backbone interact. energy: 2.099 local terms energy: -271.479559 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -40.557 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: 7.832 (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: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -944.239900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.239900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.115156 (E_RNA) where: Base-Base interactions energy: -707.556 where: short stacking energy: -252.457 Base-Backbone interact. energy: 2.362 local terms energy: -249.921640 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -38.389 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 10.875 (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: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1280.627573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.627573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.960812 (E_RNA) where: Base-Base interactions energy: -927.357 where: short stacking energy: -353.420 Base-Backbone interact. energy: -1.960 local terms energy: -351.644279 where: bonds (distance) C4'-P energy: -64.626 bonds (distance) P-C4' energy: -70.160 flat angles C4'-P-C4' energy: -72.758 flat angles P-C4'-P energy: -57.117 tors. eta vs tors. theta energy: -86.984 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1257.524069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.524069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.612309 (E_RNA) where: Base-Base interactions energy: -934.468 where: short stacking energy: -365.550 Base-Backbone interact. energy: 1.757 local terms energy: -325.901286 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -75.041 flat angles P-C4'-P energy: -46.462 tors. eta vs tors. theta energy: -80.667 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: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1229.341329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.341329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.577232 (E_RNA) where: Base-Base interactions energy: -894.040 where: short stacking energy: -337.389 Base-Backbone interact. energy: -1.995 local terms energy: -333.542130 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -74.299 flat angles P-C4'-P energy: -54.191 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1182.534771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.534771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.610303 (E_RNA) where: Base-Base interactions energy: -857.844 where: short stacking energy: -345.083 Base-Backbone interact. energy: -1.538 local terms energy: -324.228592 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -69.776 flat angles P-C4'-P energy: -56.086 tors. eta vs tors. theta energy: -84.029 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1160.434461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.434461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.844455 (E_RNA) where: Base-Base interactions energy: -863.399 where: short stacking energy: -317.463 Base-Backbone interact. energy: 1.138 local terms energy: -299.583746 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -59.262 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -72.082 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1161.181583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.181583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.731232 (E_RNA) where: Base-Base interactions energy: -853.498 where: short stacking energy: -333.977 Base-Backbone interact. energy: -1.721 local terms energy: -307.512802 where: bonds (distance) C4'-P energy: -55.536 bonds (distance) P-C4' energy: -62.811 flat angles C4'-P-C4' energy: -71.443 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -78.546 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1084.017124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.017124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.814177 (E_RNA) where: Base-Base interactions energy: -795.932 where: short stacking energy: -299.401 Base-Backbone interact. energy: -1.395 local terms energy: -291.487371 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -56.854 flat angles C4'-P-C4' energy: -66.440 flat angles P-C4'-P energy: -45.349 tors. eta vs tors. theta energy: -71.118 Dist. restrs. and SS energy: 4.797 (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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1043.837288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.837288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.857086 (E_RNA) where: Base-Base interactions energy: -766.735 where: short stacking energy: -294.218 Base-Backbone interact. energy: -2.035 local terms energy: -283.086797 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -62.342 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -73.021 Dist. restrs. and SS energy: 8.020 (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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1063.978812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.978812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.031334 (E_RNA) where: Base-Base interactions energy: -783.109 where: short stacking energy: -307.716 Base-Backbone interact. energy: 2.527 local terms energy: -285.449293 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -63.995 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -69.779 Dist. restrs. and SS energy: 2.053 (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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -961.109906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.109906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.013045 (E_RNA) where: Base-Base interactions energy: -718.938 where: short stacking energy: -267.364 Base-Backbone interact. energy: -1.014 local terms energy: -248.060689 where: bonds (distance) C4'-P energy: -50.890 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -64.613 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1277.097750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.097750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.549074 (E_RNA) where: Base-Base interactions energy: -932.424 where: short stacking energy: -366.009 Base-Backbone interact. energy: -1.540 local terms energy: -343.585417 where: bonds (distance) C4'-P energy: -58.693 bonds (distance) P-C4' energy: -67.336 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -87.336 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1277.124540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.124540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.603015 (E_RNA) where: Base-Base interactions energy: -938.793 where: short stacking energy: -351.366 Base-Backbone interact. energy: -2.338 local terms energy: -336.471674 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -71.765 flat angles C4'-P-C4' energy: -66.838 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -84.615 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1229.830833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.830833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.711631 (E_RNA) where: Base-Base interactions energy: -890.110 where: short stacking energy: -354.262 Base-Backbone interact. energy: 6.895 local terms energy: -347.496592 where: bonds (distance) C4'-P energy: -65.544 bonds (distance) P-C4' energy: -62.859 flat angles C4'-P-C4' energy: -70.596 flat angles P-C4'-P energy: -56.557 tors. eta vs tors. theta energy: -91.942 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1169.710316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.710316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.713055 (E_RNA) where: Base-Base interactions energy: -851.935 where: short stacking energy: -329.545 Base-Backbone interact. energy: -2.677 local terms energy: -316.101072 where: bonds (distance) C4'-P energy: -60.090 bonds (distance) P-C4' energy: -67.662 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -42.626 tors. eta vs tors. theta energy: -79.479 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: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1157.330602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.330602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.182839 (E_RNA) where: Base-Base interactions energy: -852.844 where: short stacking energy: -314.130 Base-Backbone interact. energy: -3.301 local terms energy: -302.037362 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -67.974 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: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1151.182968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.182968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.823801 (E_RNA) where: Base-Base interactions energy: -842.585 where: short stacking energy: -320.343 Base-Backbone interact. energy: -0.948 local terms energy: -309.291659 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -63.832 flat angles C4'-P-C4' energy: -67.092 flat angles P-C4'-P energy: -48.970 tors. eta vs tors. theta energy: -74.262 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: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1094.837886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.837886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.658474 (E_RNA) where: Base-Base interactions energy: -817.649 where: short stacking energy: -311.099 Base-Backbone interact. energy: -3.097 local terms energy: -274.913074 where: bonds (distance) C4'-P energy: -60.877 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -69.435 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1061.939020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.939020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.734283 (E_RNA) where: Base-Base interactions energy: -782.615 where: short stacking energy: -297.697 Base-Backbone interact. energy: 0.131 local terms energy: -282.250582 where: bonds (distance) C4'-P energy: -61.380 bonds (distance) P-C4' energy: -62.654 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1013.953022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.953022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.142926 (E_RNA) where: Base-Base interactions energy: -749.443 where: short stacking energy: -293.362 Base-Backbone interact. energy: 2.792 local terms energy: -273.491786 where: bonds (distance) C4'-P energy: -61.090 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -946.927467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.927467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.036712 (E_RNA) where: Base-Base interactions energy: -711.116 where: short stacking energy: -268.496 Base-Backbone interact. energy: -0.106 local terms energy: -243.815250 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1281.069256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.069256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.562971 (E_RNA) where: Base-Base interactions energy: -935.702 where: short stacking energy: -345.547 Base-Backbone interact. energy: -2.857 local terms energy: -343.004282 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -74.111 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -46.820 tors. eta vs tors. theta energy: -80.893 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1249.425641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.425641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.965649 (E_RNA) where: Base-Base interactions energy: -920.647 where: short stacking energy: -361.080 Base-Backbone interact. energy: -0.610 local terms energy: -328.707977 where: bonds (distance) C4'-P energy: -60.597 bonds (distance) P-C4' energy: -62.070 flat angles C4'-P-C4' energy: -73.915 flat angles P-C4'-P energy: -45.268 tors. eta vs tors. theta energy: -86.858 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: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1210.022868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.022868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.081937 (E_RNA) where: Base-Base interactions energy: -881.261 where: short stacking energy: -350.460 Base-Backbone interact. energy: -0.744 local terms energy: -329.076921 where: bonds (distance) C4'-P energy: -57.359 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -91.553 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: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1178.724736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.724736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.413748 (E_RNA) where: Base-Base interactions energy: -864.499 where: short stacking energy: -331.357 Base-Backbone interact. energy: -1.146 local terms energy: -313.768783 where: bonds (distance) C4'-P energy: -59.349 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -73.389 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -76.360 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1193.896654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.896654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.261269 (E_RNA) where: Base-Base interactions energy: -872.204 where: short stacking energy: -337.128 Base-Backbone interact. energy: -3.239 local terms energy: -319.818601 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -62.848 flat angles C4'-P-C4' energy: -73.947 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -72.899 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1132.910326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.910326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.606959 (E_RNA) where: Base-Base interactions energy: -836.344 where: short stacking energy: -314.067 Base-Backbone interact. energy: -0.564 local terms energy: -297.699005 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -71.848 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1097.315971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.315971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.122156 (E_RNA) where: Base-Base interactions energy: -802.247 where: short stacking energy: -310.180 Base-Backbone interact. energy: -3.876 local terms energy: -291.999161 where: bonds (distance) C4'-P energy: -60.479 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -74.290 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1076.565315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.565315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.815935 (E_RNA) where: Base-Base interactions energy: -816.152 where: short stacking energy: -311.715 Base-Backbone interact. energy: -1.119 local terms energy: -260.544733 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -68.734 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -978.974518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.974518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.269465 (E_RNA) where: Base-Base interactions energy: -710.051 where: short stacking energy: -250.730 Base-Backbone interact. energy: -1.060 local terms energy: -272.157878 where: bonds (distance) C4'-P energy: -58.966 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -63.497 Dist. restrs. and SS energy: 4.295 (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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -978.188694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.188694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.425517 (E_RNA) where: Base-Base interactions energy: -725.999 where: short stacking energy: -274.073 Base-Backbone interact. energy: -3.009 local terms energy: -258.417594 where: bonds (distance) C4'-P energy: -51.821 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 9.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1278.586465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.586465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.536563 (E_RNA) where: Base-Base interactions energy: -929.998 where: short stacking energy: -358.756 Base-Backbone interact. energy: -1.853 local terms energy: -347.685129 where: bonds (distance) C4'-P energy: -67.399 bonds (distance) P-C4' energy: -61.676 flat angles C4'-P-C4' energy: -72.683 flat angles P-C4'-P energy: -57.936 tors. eta vs tors. theta energy: -87.990 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: 49 Temperature: 0.950000 Total energy: -1282.061902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.061902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.600663 (E_RNA) where: Base-Base interactions energy: -930.647 where: short stacking energy: -367.027 Base-Backbone interact. energy: -3.135 local terms energy: -348.818979 where: bonds (distance) C4'-P energy: -65.410 bonds (distance) P-C4' energy: -68.745 flat angles C4'-P-C4' energy: -69.703 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -91.724 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1210.380584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.380584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.559154 (E_RNA) where: Base-Base interactions energy: -885.596 where: short stacking energy: -344.178 Base-Backbone interact. energy: 4.975 local terms energy: -330.938795 where: bonds (distance) C4'-P energy: -56.713 bonds (distance) P-C4' energy: -66.436 flat angles C4'-P-C4' energy: -70.543 flat angles P-C4'-P energy: -44.743 tors. eta vs tors. theta energy: -92.503 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: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1194.792637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.792637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.849734 (E_RNA) where: Base-Base interactions energy: -854.441 where: short stacking energy: -334.169 Base-Backbone interact. energy: -2.418 local terms energy: -338.990948 where: bonds (distance) C4'-P energy: -57.904 bonds (distance) P-C4' energy: -73.590 flat angles C4'-P-C4' energy: -78.952 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -80.204 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: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1178.084585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.084585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.467676 (E_RNA) where: Base-Base interactions energy: -845.746 where: short stacking energy: -334.079 Base-Backbone interact. energy: -0.880 local terms energy: -332.841019 where: bonds (distance) C4'-P energy: -70.086 bonds (distance) P-C4' energy: -76.356 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -82.392 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1133.332239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.332239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.079749 (E_RNA) where: Base-Base interactions energy: -813.479 where: short stacking energy: -311.162 Base-Backbone interact. energy: -0.010 local terms energy: -321.590700 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -72.550 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -67.411 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1106.242367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.242367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.492239 (E_RNA) where: Base-Base interactions energy: -845.329 where: short stacking energy: -325.981 Base-Backbone interact. energy: -2.267 local terms energy: -260.895494 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -63.465 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: 2.250 (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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1082.051781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.051781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.746753 (E_RNA) where: Base-Base interactions energy: -809.786 where: short stacking energy: -308.057 Base-Backbone interact. energy: -0.345 local terms energy: -272.615716 where: bonds (distance) C4'-P energy: -49.602 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -70.185 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1000.407137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.407137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.365450 (E_RNA) where: Base-Base interactions energy: -738.679 where: short stacking energy: -266.203 Base-Backbone interact. energy: -1.490 local terms energy: -268.197171 where: bonds (distance) C4'-P energy: -58.534 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -58.657 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -67.363 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -988.166518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.166518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.577538 (E_RNA) where: Base-Base interactions energy: -728.029 where: short stacking energy: -264.839 Base-Backbone interact. energy: 5.417 local terms energy: -274.964944 where: bonds (distance) C4'-P energy: -61.181 bonds (distance) P-C4' energy: -62.414 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1294.182722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.182722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.130301 (E_RNA) where: Base-Base interactions energy: -954.583 where: short stacking energy: -358.715 Base-Backbone interact. energy: -0.112 local terms energy: -340.434437 where: bonds (distance) C4'-P energy: -61.770 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -52.823 tors. eta vs tors. theta energy: -89.496 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1246.145510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.145510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.120728 (E_RNA) where: Base-Base interactions energy: -912.079 where: short stacking energy: -360.235 Base-Backbone interact. energy: -0.371 local terms energy: -334.671147 where: bonds (distance) C4'-P energy: -64.949 bonds (distance) P-C4' energy: -66.240 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -86.444 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: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1240.174717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.174717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.931662 (E_RNA) where: Base-Base interactions energy: -906.953 where: short stacking energy: -354.692 Base-Backbone interact. energy: 5.792 local terms energy: -339.771122 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -70.378 flat angles C4'-P-C4' energy: -73.259 flat angles P-C4'-P energy: -45.741 tors. eta vs tors. theta energy: -89.879 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1194.947564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.947564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.847039 (E_RNA) where: Base-Base interactions energy: -868.368 where: short stacking energy: -331.043 Base-Backbone interact. energy: -3.027 local terms energy: -324.451639 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -70.616 flat angles C4'-P-C4' energy: -74.548 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -82.381 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1188.047107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.047107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.282107 (E_RNA) where: Base-Base interactions energy: -871.152 where: short stacking energy: -335.100 Base-Backbone interact. energy: 0.025 local terms energy: -319.155270 where: bonds (distance) C4'-P energy: -64.567 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -77.344 Dist. restrs. and SS energy: 2.235 (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: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1147.550135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.550135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.041219 (E_RNA) where: Base-Base interactions energy: -845.758 where: short stacking energy: -320.346 Base-Backbone interact. energy: -1.829 local terms energy: -300.454877 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -76.410 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: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1089.902639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.902639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.638222 (E_RNA) where: Base-Base interactions energy: -809.360 where: short stacking energy: -296.095 Base-Backbone interact. energy: -1.149 local terms energy: -280.128907 where: bonds (distance) C4'-P energy: -63.834 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -67.087 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1085.181758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.181758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.226125 (E_RNA) where: Base-Base interactions energy: -783.563 where: short stacking energy: -298.618 Base-Backbone interact. energy: 0.192 local terms energy: -303.854936 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -62.425 flat angles C4'-P-C4' energy: -72.180 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -67.436 Dist. restrs. and SS energy: 2.044 (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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -973.857420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.857420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.712923 (E_RNA) where: Base-Base interactions energy: -720.610 where: short stacking energy: -269.740 Base-Backbone interact. energy: -2.770 local terms energy: -258.332955 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -57.963 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -38.828 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 7.856 (S_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: 50 Temperature: 1.350000 Total energy: -957.471976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.471976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.842937 (E_RNA) where: Base-Base interactions energy: -712.959 where: short stacking energy: -259.502 Base-Backbone interact. energy: -1.449 local terms energy: -254.434685 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -63.398 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1273.399231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.399231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.963072 (E_RNA) where: Base-Base interactions energy: -930.939 where: short stacking energy: -357.346 Base-Backbone interact. energy: 2.192 local terms energy: -345.216210 where: bonds (distance) C4'-P energy: -68.864 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -52.144 tors. eta vs tors. theta energy: -82.874 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1258.879176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.879176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.477879 (E_RNA) where: Base-Base interactions energy: -934.837 where: short stacking energy: -363.566 Base-Backbone interact. energy: -0.720 local terms energy: -323.920583 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -51.755 tors. eta vs tors. theta energy: -88.129 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1230.266600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.266600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.037282 (E_RNA) where: Base-Base interactions energy: -887.972 where: short stacking energy: -336.983 Base-Backbone interact. energy: -3.666 local terms energy: -339.399343 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -74.808 flat angles P-C4'-P energy: -46.843 tors. eta vs tors. theta energy: -90.348 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1186.748809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.748809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.308071 (E_RNA) where: Base-Base interactions energy: -865.871 where: short stacking energy: -337.515 Base-Backbone interact. energy: -2.777 local terms energy: -319.659478 where: bonds (distance) C4'-P energy: -56.595 bonds (distance) P-C4' energy: -64.957 flat angles C4'-P-C4' energy: -68.263 flat angles P-C4'-P energy: -52.164 tors. eta vs tors. theta energy: -77.680 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1168.486492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.486492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.039742 (E_RNA) where: Base-Base interactions energy: -871.761 where: short stacking energy: -344.439 Base-Backbone interact. energy: -1.115 local terms energy: -296.164066 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -72.735 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -80.710 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1126.373603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.373603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.080549 (E_RNA) where: Base-Base interactions energy: -857.725 where: short stacking energy: -317.511 Base-Backbone interact. energy: -1.238 local terms energy: -268.117824 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -68.532 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: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1076.695493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.695493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.222423 (E_RNA) where: Base-Base interactions energy: -784.249 where: short stacking energy: -302.775 Base-Backbone interact. energy: -0.785 local terms energy: -297.188899 where: bonds (distance) C4'-P energy: -61.336 bonds (distance) P-C4' energy: -70.452 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 5.527 (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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1094.378298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.378298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.700613 (E_RNA) where: Base-Base interactions energy: -804.442 where: short stacking energy: -301.682 Base-Backbone interact. energy: -1.982 local terms energy: -289.276465 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -70.482 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -82.008 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -982.587746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.587746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.752982 (E_RNA) where: Base-Base interactions energy: -715.384 where: short stacking energy: -270.448 Base-Backbone interact. energy: -0.003 local terms energy: -277.366111 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -52.990 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 10.165 (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: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -987.646632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.646632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.550970 (E_RNA) where: Base-Base interactions energy: -740.033 where: short stacking energy: -285.359 Base-Backbone interact. energy: 1.358 local terms energy: -261.875287 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -57.051 flat angles P-C4'-P energy: -46.140 tors. eta vs tors. theta energy: -57.530 Dist. restrs. and SS energy: 12.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1279.464318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.464318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.069186 (E_RNA) where: Base-Base interactions energy: -923.067 where: short stacking energy: -348.527 Base-Backbone interact. energy: -1.560 local terms energy: -355.442709 where: bonds (distance) C4'-P energy: -78.365 bonds (distance) P-C4' energy: -66.714 flat angles C4'-P-C4' energy: -77.065 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -83.007 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1245.701257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.701257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.391398 (E_RNA) where: Base-Base interactions energy: -905.172 where: short stacking energy: -360.599 Base-Backbone interact. energy: -1.078 local terms energy: -341.140970 where: bonds (distance) C4'-P energy: -62.881 bonds (distance) P-C4' energy: -68.785 flat angles C4'-P-C4' energy: -72.885 flat angles P-C4'-P energy: -45.119 tors. eta vs tors. theta energy: -91.471 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: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1223.190792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.190792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.032936 (E_RNA) where: Base-Base interactions energy: -905.119 where: short stacking energy: -352.645 Base-Backbone interact. energy: 0.067 local terms energy: -318.981775 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -71.105 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -80.743 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1194.498729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.498729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.975631 (E_RNA) where: Base-Base interactions energy: -870.164 where: short stacking energy: -324.115 Base-Backbone interact. energy: -1.080 local terms energy: -323.731915 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -52.512 tors. eta vs tors. theta energy: -82.601 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1164.293652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.293652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.936027 (E_RNA) where: Base-Base interactions energy: -849.886 where: short stacking energy: -339.829 Base-Backbone interact. energy: -3.580 local terms energy: -312.469784 where: bonds (distance) C4'-P energy: -61.887 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -85.429 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1155.616723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.616723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.321458 (E_RNA) where: Base-Base interactions energy: -848.878 where: short stacking energy: -328.451 Base-Backbone interact. energy: -3.219 local terms energy: -304.224426 where: bonds (distance) C4'-P energy: -59.886 bonds (distance) P-C4' energy: -63.174 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -78.052 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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1115.530029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.530029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.755731 (E_RNA) where: Base-Base interactions energy: -823.915 where: short stacking energy: -319.118 Base-Backbone interact. energy: -1.061 local terms energy: -291.779750 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -82.530 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: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1055.240417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.240417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.788579 (E_RNA) where: Base-Base interactions energy: -780.921 where: short stacking energy: -310.306 Base-Backbone interact. energy: -1.194 local terms energy: -274.673225 where: bonds (distance) C4'-P energy: -57.819 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -61.754 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: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -988.820713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.820713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.858556 (E_RNA) where: Base-Base interactions energy: -719.160 where: short stacking energy: -262.662 Base-Backbone interact. energy: -0.187 local terms energy: -279.511867 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -69.697 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -986.037950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.037950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.649669 (E_RNA) where: Base-Base interactions energy: -722.988 where: short stacking energy: -268.827 Base-Backbone interact. energy: -1.544 local terms energy: -269.117583 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -65.785 flat angles C4'-P-C4' energy: -56.492 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 7.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1301.926869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.926869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.264004 (E_RNA) where: Base-Base interactions energy: -957.491 where: short stacking energy: -358.819 Base-Backbone interact. energy: -1.932 local terms energy: -342.841073 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -63.081 flat angles C4'-P-C4' energy: -74.581 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -86.854 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1223.011302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.011302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.755644 (E_RNA) where: Base-Base interactions energy: -874.501 where: short stacking energy: -343.124 Base-Backbone interact. energy: -3.947 local terms energy: -348.308160 where: bonds (distance) C4'-P energy: -64.787 bonds (distance) P-C4' energy: -60.106 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -54.758 tors. eta vs tors. theta energy: -92.590 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: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1227.481324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.481324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.343288 (E_RNA) where: Base-Base interactions energy: -896.130 where: short stacking energy: -345.932 Base-Backbone interact. energy: -1.326 local terms energy: -330.886559 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -59.211 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -54.115 tors. eta vs tors. theta energy: -89.982 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1172.570070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.570070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.588954 (E_RNA) where: Base-Base interactions energy: -859.346 where: short stacking energy: -321.304 Base-Backbone interact. energy: -0.669 local terms energy: -313.573273 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -68.963 flat angles C4'-P-C4' energy: -60.331 flat angles P-C4'-P energy: -51.743 tors. eta vs tors. theta energy: -72.826 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1190.627285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.627285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.149955 (E_RNA) where: Base-Base interactions energy: -893.742 where: short stacking energy: -345.561 Base-Backbone interact. energy: -1.823 local terms energy: -295.584529 where: bonds (distance) C4'-P energy: -56.667 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -67.267 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -79.365 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: 53 Temperature: 1.150000 Total energy: -1114.375163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.375163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.266788 (E_RNA) where: Base-Base interactions energy: -830.083 where: short stacking energy: -317.516 Base-Backbone interact. energy: 1.178 local terms energy: -286.362450 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -56.680 flat angles C4'-P-C4' energy: -67.823 flat angles P-C4'-P energy: -31.601 tors. eta vs tors. theta energy: -78.963 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1104.462553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.462553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.403919 (E_RNA) where: Base-Base interactions energy: -825.119 where: short stacking energy: -304.521 Base-Backbone interact. energy: -1.829 local terms energy: -279.455697 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -72.870 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: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1051.596536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.596536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.205220 (E_RNA) where: Base-Base interactions energy: -789.427 where: short stacking energy: -302.157 Base-Backbone interact. energy: -3.619 local terms energy: -268.159606 where: bonds (distance) C4'-P energy: -55.406 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -49.236 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 9.609 (S_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: 53 Temperature: 1.300000 Total energy: -1010.387201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.387201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.227410 (E_RNA) where: Base-Base interactions energy: -758.609 where: short stacking energy: -297.561 Base-Backbone interact. energy: -0.159 local terms energy: -259.460340 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -57.013 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 7.840 (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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -937.137661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.137661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.630933 (E_RNA) where: Base-Base interactions energy: -703.619 where: short stacking energy: -262.933 Base-Backbone interact. energy: -1.018 local terms energy: -247.993838 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -56.357 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: 15.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1278.731076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.731076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.075658 (E_RNA) where: Base-Base interactions energy: -943.595 where: short stacking energy: -343.457 Base-Backbone interact. energy: -3.439 local terms energy: -332.041542 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -55.184 tors. eta vs tors. theta energy: -82.224 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1235.546016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.546016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.110994 (E_RNA) where: Base-Base interactions energy: -889.642 where: short stacking energy: -337.948 Base-Backbone interact. energy: 2.164 local terms energy: -348.632681 where: bonds (distance) C4'-P energy: -67.413 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -54.427 tors. eta vs tors. theta energy: -84.578 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: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1242.400314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.400314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.230468 (E_RNA) where: Base-Base interactions energy: -905.694 where: short stacking energy: -351.297 Base-Backbone interact. energy: -0.312 local terms energy: -337.224572 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -65.302 flat angles C4'-P-C4' energy: -75.516 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -90.056 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1164.390293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.390293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.151952 (E_RNA) where: Base-Base interactions energy: -844.828 where: short stacking energy: -333.269 Base-Backbone interact. energy: -2.889 local terms energy: -317.434836 where: bonds (distance) C4'-P energy: -64.534 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -56.678 tors. eta vs tors. theta energy: -78.783 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1185.381227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.381227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.162385 (E_RNA) where: Base-Base interactions energy: -883.140 where: short stacking energy: -330.826 Base-Backbone interact. energy: -0.338 local terms energy: -302.684070 where: bonds (distance) C4'-P energy: -57.925 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -66.351 flat angles P-C4'-P energy: -46.477 tors. eta vs tors. theta energy: -76.085 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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1136.896378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.896378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.015971 (E_RNA) where: Base-Base interactions energy: -823.740 where: short stacking energy: -319.362 Base-Backbone interact. energy: -2.157 local terms energy: -312.118785 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -66.197 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -46.047 tors. eta vs tors. theta energy: -72.680 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1124.244377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.244377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.533685 (E_RNA) where: Base-Base interactions energy: -817.856 where: short stacking energy: -308.924 Base-Backbone interact. energy: -1.347 local terms energy: -306.331158 where: bonds (distance) C4'-P energy: -63.698 bonds (distance) P-C4' energy: -56.945 flat angles C4'-P-C4' energy: -72.377 flat angles P-C4'-P energy: -44.075 tors. eta vs tors. theta energy: -69.237 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1023.122622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.122622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.609472 (E_RNA) where: Base-Base interactions energy: -763.352 where: short stacking energy: -292.354 Base-Backbone interact. energy: -1.185 local terms energy: -264.072772 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -59.881 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: 5.487 (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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -989.796917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.796917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.360117 (E_RNA) where: Base-Base interactions energy: -720.350 where: short stacking energy: -284.118 Base-Backbone interact. energy: -1.535 local terms energy: -275.475341 where: bonds (distance) C4'-P energy: -61.828 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 7.563 (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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -927.460815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.460815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.711623 (E_RNA) where: Base-Base interactions energy: -685.671 where: short stacking energy: -252.311 Base-Backbone interact. energy: 0.560 local terms energy: -251.599731 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 9.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1279.867266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.867266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.374028 (E_RNA) where: Base-Base interactions energy: -951.265 where: short stacking energy: -352.763 Base-Backbone interact. energy: -0.769 local terms energy: -328.340587 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -67.337 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -85.059 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1246.109755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.109755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.986627 (E_RNA) where: Base-Base interactions energy: -896.148 where: short stacking energy: -342.422 Base-Backbone interact. energy: -0.487 local terms energy: -350.351939 where: bonds (distance) C4'-P energy: -68.231 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -49.680 tors. eta vs tors. theta energy: -93.824 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: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1242.209869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.209869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.395603 (E_RNA) where: Base-Base interactions energy: -911.123 where: short stacking energy: -358.243 Base-Backbone interact. energy: 0.835 local terms energy: -333.107862 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -68.754 flat angles P-C4'-P energy: -48.709 tors. eta vs tors. theta energy: -83.402 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: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1189.242445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.242445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.770030 (E_RNA) where: Base-Base interactions energy: -866.022 where: short stacking energy: -330.330 Base-Backbone interact. energy: -2.940 local terms energy: -320.807948 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -62.313 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -72.562 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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1184.030987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.030987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.520377 (E_RNA) where: Base-Base interactions energy: -886.312 where: short stacking energy: -349.140 Base-Backbone interact. energy: -2.000 local terms energy: -296.208181 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -50.941 tors. eta vs tors. theta energy: -76.344 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1120.506750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.506750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.445823 (E_RNA) where: Base-Base interactions energy: -832.855 where: short stacking energy: -310.868 Base-Backbone interact. energy: -0.781 local terms energy: -288.810283 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -71.565 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1131.270390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.270390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.241087 (E_RNA) where: Base-Base interactions energy: -820.092 where: short stacking energy: -316.247 Base-Backbone interact. energy: -0.806 local terms energy: -312.343056 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -73.449 flat angles P-C4'-P energy: -44.988 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: 1.971 (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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1050.963848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.963848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.209974 (E_RNA) where: Base-Base interactions energy: -771.680 where: short stacking energy: -296.743 Base-Backbone interact. energy: -0.432 local terms energy: -281.098205 where: bonds (distance) C4'-P energy: -55.927 bonds (distance) P-C4' energy: -72.456 flat angles C4'-P-C4' energy: -61.784 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1005.410772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.410772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.845170 (E_RNA) where: Base-Base interactions energy: -759.180 where: short stacking energy: -297.978 Base-Backbone interact. energy: -0.491 local terms energy: -250.174696 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -77.641 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -919.435517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.435517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.759037 (E_RNA) where: Base-Base interactions energy: -679.076 where: short stacking energy: -270.681 Base-Backbone interact. energy: -3.332 local terms energy: -247.350573 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -61.698 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: 10.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1277.417864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.417864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.030535 (E_RNA) where: Base-Base interactions energy: -935.739 where: short stacking energy: -340.567 Base-Backbone interact. energy: -0.440 local terms energy: -341.851282 where: bonds (distance) C4'-P energy: -67.440 bonds (distance) P-C4' energy: -65.492 flat angles C4'-P-C4' energy: -75.156 flat angles P-C4'-P energy: -54.103 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1254.565739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.565739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.127541 (E_RNA) where: Base-Base interactions energy: -923.024 where: short stacking energy: -362.584 Base-Backbone interact. energy: 1.823 local terms energy: -333.926416 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -65.874 flat angles C4'-P-C4' energy: -70.588 flat angles P-C4'-P energy: -47.505 tors. eta vs tors. theta energy: -84.468 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1225.922962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.922962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.782661 (E_RNA) where: Base-Base interactions energy: -914.077 where: short stacking energy: -358.931 Base-Backbone interact. energy: -1.003 local terms energy: -311.702390 where: bonds (distance) C4'-P energy: -68.439 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -78.811 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1199.182064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.182064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.932786 (E_RNA) where: Base-Base interactions energy: -870.979 where: short stacking energy: -350.823 Base-Backbone interact. energy: 0.564 local terms energy: -329.518064 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -71.404 flat angles P-C4'-P energy: -41.847 tors. eta vs tors. theta energy: -89.836 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: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1195.394561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.394561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.175338 (E_RNA) where: Base-Base interactions energy: -869.345 where: short stacking energy: -342.031 Base-Backbone interact. energy: -1.245 local terms energy: -325.585514 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -53.182 tors. eta vs tors. theta energy: -84.723 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1124.923899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.923899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.352070 (E_RNA) where: Base-Base interactions energy: -835.121 where: short stacking energy: -315.350 Base-Backbone interact. energy: 0.885 local terms energy: -292.115774 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -59.591 flat angles C4'-P-C4' energy: -59.208 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -72.088 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1126.820729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.820729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.519546 (E_RNA) where: Base-Base interactions energy: -820.748 where: short stacking energy: -311.066 Base-Backbone interact. energy: 1.774 local terms energy: -309.545913 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -79.172 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: 56 Temperature: 1.250000 Total energy: -1028.496829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.496829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.939478 (E_RNA) where: Base-Base interactions energy: -754.062 where: short stacking energy: -297.262 Base-Backbone interact. energy: 1.231 local terms energy: -280.108497 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -59.478 flat angles C4'-P-C4' energy: -67.043 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 4.443 (S_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: 56 Temperature: 1.300000 Total energy: -1029.359423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.359423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.887866 (E_RNA) where: Base-Base interactions energy: -771.879 where: short stacking energy: -289.733 Base-Backbone interact. energy: 0.850 local terms energy: -263.858735 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -66.360 flat angles P-C4'-P energy: -42.417 tors. eta vs tors. theta energy: -66.063 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -905.260402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.260402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.208982 (E_RNA) where: Base-Base interactions energy: -687.815 where: short stacking energy: -260.425 Base-Backbone interact. energy: 1.138 local terms energy: -229.531413 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 10.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1296.797693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.797693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.508040 (E_RNA) where: Base-Base interactions energy: -946.559 where: short stacking energy: -355.923 Base-Backbone interact. energy: -1.951 local terms energy: -348.997359 where: bonds (distance) C4'-P energy: -68.118 bonds (distance) P-C4' energy: -71.692 flat angles C4'-P-C4' energy: -78.253 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -84.684 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1226.430911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.430911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.433706 (E_RNA) where: Base-Base interactions energy: -905.229 where: short stacking energy: -344.405 Base-Backbone interact. energy: 1.077 local terms energy: -323.282071 where: bonds (distance) C4'-P energy: -60.696 bonds (distance) P-C4' energy: -59.318 flat angles C4'-P-C4' energy: -72.874 flat angles P-C4'-P energy: -47.347 tors. eta vs tors. theta energy: -83.047 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1236.710008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.710008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.925699 (E_RNA) where: Base-Base interactions energy: -889.757 where: short stacking energy: -344.553 Base-Backbone interact. energy: -1.676 local terms energy: -346.492329 where: bonds (distance) C4'-P energy: -69.167 bonds (distance) P-C4' energy: -77.082 flat angles C4'-P-C4' energy: -70.653 flat angles P-C4'-P energy: -45.736 tors. eta vs tors. theta energy: -83.854 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1194.602653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.602653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.253742 (E_RNA) where: Base-Base interactions energy: -866.795 where: short stacking energy: -332.939 Base-Backbone interact. energy: -2.227 local terms energy: -326.231837 where: bonds (distance) C4'-P energy: -55.709 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -50.881 tors. eta vs tors. theta energy: -89.084 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: 57 Temperature: 1.100000 Total energy: -1169.160442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.160442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.791650 (E_RNA) where: Base-Base interactions energy: -860.377 where: short stacking energy: -342.379 Base-Backbone interact. energy: -2.930 local terms energy: -307.484700 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -64.990 flat angles P-C4'-P energy: -43.733 tors. eta vs tors. theta energy: -82.380 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: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1141.961022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.961022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.297565 (E_RNA) where: Base-Base interactions energy: -839.133 where: short stacking energy: -328.315 Base-Backbone interact. energy: -1.414 local terms energy: -302.750579 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -63.959 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -48.981 tors. eta vs tors. theta energy: -67.535 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1125.384188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.384188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.899036 (E_RNA) where: Base-Base interactions energy: -817.534 where: short stacking energy: -322.814 Base-Backbone interact. energy: -2.173 local terms energy: -308.192084 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -66.526 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -46.335 tors. eta vs tors. theta energy: -78.067 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1043.548495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.548495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.357381 (E_RNA) where: Base-Base interactions energy: -772.575 where: short stacking energy: -294.081 Base-Backbone interact. energy: -1.251 local terms energy: -270.531720 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -52.870 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: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1014.811877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.811877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.717121 (E_RNA) where: Base-Base interactions energy: -758.087 where: short stacking energy: -296.720 Base-Backbone interact. energy: -2.705 local terms energy: -256.924757 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -946.898379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.898379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.763341 (E_RNA) where: Base-Base interactions energy: -707.899 where: short stacking energy: -246.619 Base-Backbone interact. energy: -3.893 local terms energy: -241.970787 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -54.532 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1279.947004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.947004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.269069 (E_RNA) where: Base-Base interactions energy: -938.070 where: short stacking energy: -359.714 Base-Backbone interact. energy: 2.200 local terms energy: -344.399144 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -92.900 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1258.002488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.002488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.581704 (E_RNA) where: Base-Base interactions energy: -930.247 where: short stacking energy: -343.667 Base-Backbone interact. energy: 0.550 local terms energy: -328.884500 where: bonds (distance) C4'-P energy: -63.607 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -51.825 tors. eta vs tors. theta energy: -77.694 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1219.345311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.345311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.239245 (E_RNA) where: Base-Base interactions energy: -888.734 where: short stacking energy: -347.547 Base-Backbone interact. energy: 0.692 local terms energy: -332.197114 where: bonds (distance) C4'-P energy: -55.154 bonds (distance) P-C4' energy: -67.558 flat angles C4'-P-C4' energy: -66.413 flat angles P-C4'-P energy: -49.051 tors. eta vs tors. theta energy: -94.021 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: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1203.992185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.992185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.272403 (E_RNA) where: Base-Base interactions energy: -880.586 where: short stacking energy: -338.860 Base-Backbone interact. energy: -0.863 local terms energy: -322.823732 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -73.754 flat angles P-C4'-P energy: -50.059 tors. eta vs tors. theta energy: -81.195 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1156.952436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.952436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.106510 (E_RNA) where: Base-Base interactions energy: -854.671 where: short stacking energy: -316.918 Base-Backbone interact. energy: -1.888 local terms energy: -301.547767 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -78.635 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: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1131.713387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.713387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.945111 (E_RNA) where: Base-Base interactions energy: -834.233 where: short stacking energy: -325.144 Base-Backbone interact. energy: -3.293 local terms energy: -301.418976 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -63.649 flat angles C4'-P-C4' energy: -70.065 flat angles P-C4'-P energy: -41.166 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: 7.232 (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: 58 Temperature: 1.200000 Total energy: -1127.085888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.085888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.435406 (E_RNA) where: Base-Base interactions energy: -838.282 where: short stacking energy: -313.890 Base-Backbone interact. energy: 5.806 local terms energy: -295.959781 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -63.298 flat angles C4'-P-C4' energy: -66.121 flat angles P-C4'-P energy: -42.925 tors. eta vs tors. theta energy: -76.424 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: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1048.571442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.571442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.529127 (E_RNA) where: Base-Base interactions energy: -765.996 where: short stacking energy: -294.495 Base-Backbone interact. energy: -1.982 local terms energy: -284.551261 where: bonds (distance) C4'-P energy: -62.324 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -63.109 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1007.229686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.229686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.519650 (E_RNA) where: Base-Base interactions energy: -740.347 where: short stacking energy: -283.619 Base-Backbone interact. energy: 0.125 local terms energy: -272.297739 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -66.171 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -941.351254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.351254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.133177 (E_RNA) where: Base-Base interactions energy: -686.635 where: short stacking energy: -258.861 Base-Backbone interact. energy: -1.908 local terms energy: -259.590355 where: bonds (distance) C4'-P energy: -55.103 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 6.782 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1288.157008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.157008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.303385 (E_RNA) where: Base-Base interactions energy: -931.996 where: short stacking energy: -364.212 Base-Backbone interact. energy: -0.395 local terms energy: -355.912991 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -67.751 flat angles C4'-P-C4' energy: -75.642 flat angles P-C4'-P energy: -64.215 tors. eta vs tors. theta energy: -86.320 Dist. restrs. and SS energy: 0.146 (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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1263.753554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.753554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.636442 (E_RNA) where: Base-Base interactions energy: -934.158 where: short stacking energy: -359.614 Base-Backbone interact. energy: -4.300 local terms energy: -326.179019 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -44.215 tors. eta vs tors. theta energy: -88.774 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1229.372567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.372567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.527654 (E_RNA) where: Base-Base interactions energy: -890.170 where: short stacking energy: -351.924 Base-Backbone interact. energy: -1.925 local terms energy: -338.432738 where: bonds (distance) C4'-P energy: -62.313 bonds (distance) P-C4' energy: -72.697 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -45.601 tors. eta vs tors. theta energy: -87.638 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: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1224.984521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.984521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.376346 (E_RNA) where: Base-Base interactions energy: -906.519 where: short stacking energy: -334.667 Base-Backbone interact. energy: -3.509 local terms energy: -315.348569 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -47.197 tors. eta vs tors. theta energy: -84.394 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: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1191.132202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.132202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.169979 (E_RNA) where: Base-Base interactions energy: -868.462 where: short stacking energy: -337.880 Base-Backbone interact. energy: -2.352 local terms energy: -321.355528 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -77.478 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: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1183.075204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.075204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.727192 (E_RNA) where: Base-Base interactions energy: -864.633 where: short stacking energy: -343.692 Base-Backbone interact. energy: -2.706 local terms energy: -316.388439 where: bonds (distance) C4'-P energy: -61.431 bonds (distance) P-C4' energy: -56.207 flat angles C4'-P-C4' energy: -75.363 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -84.928 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1143.237602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.237602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.541686 (E_RNA) where: Base-Base interactions energy: -846.604 where: short stacking energy: -321.578 Base-Backbone interact. energy: -0.470 local terms energy: -298.468337 where: bonds (distance) C4'-P energy: -63.950 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -89.935 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1080.936455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.936455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.284934 (E_RNA) where: Base-Base interactions energy: -802.907 where: short stacking energy: -306.503 Base-Backbone interact. energy: -0.715 local terms energy: -279.662606 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -67.015 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -67.905 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: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -996.633014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.633014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.047738 (E_RNA) where: Base-Base interactions energy: -749.094 where: short stacking energy: -270.214 Base-Backbone interact. energy: 1.229 local terms energy: -252.182344 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -952.838156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.838156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.917295 (E_RNA) where: Base-Base interactions energy: -722.399 where: short stacking energy: -278.341 Base-Backbone interact. energy: -2.411 local terms energy: -236.107134 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -37.850 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -59.149 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1275.258251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.258251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.543887 (E_RNA) where: Base-Base interactions energy: -914.206 where: short stacking energy: -342.937 Base-Backbone interact. energy: 1.038 local terms energy: -362.376396 where: bonds (distance) C4'-P energy: -70.518 bonds (distance) P-C4' energy: -78.988 flat angles C4'-P-C4' energy: -71.529 flat angles P-C4'-P energy: -51.795 tors. eta vs tors. theta energy: -89.546 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1266.625011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.625011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.269097 (E_RNA) where: Base-Base interactions energy: -931.055 where: short stacking energy: -374.381 Base-Backbone interact. energy: 0.270 local terms energy: -336.484387 where: bonds (distance) C4'-P energy: -72.408 bonds (distance) P-C4' energy: -64.838 flat angles C4'-P-C4' energy: -64.201 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -92.067 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1238.297419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.297419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.074782 (E_RNA) where: Base-Base interactions energy: -910.506 where: short stacking energy: -356.749 Base-Backbone interact. energy: 2.875 local terms energy: -331.444129 where: bonds (distance) C4'-P energy: -60.373 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -54.088 tors. eta vs tors. theta energy: -84.808 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1197.186994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.186994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.277246 (E_RNA) where: Base-Base interactions energy: -875.806 where: short stacking energy: -350.906 Base-Backbone interact. energy: -1.624 local terms energy: -321.847858 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -69.219 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -57.043 tors. eta vs tors. theta energy: -78.885 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1176.741913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.741913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.825299 (E_RNA) where: Base-Base interactions energy: -863.817 where: short stacking energy: -325.866 Base-Backbone interact. energy: -3.271 local terms energy: -311.737363 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -61.680 flat angles C4'-P-C4' energy: -73.570 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: 2.083 (S_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: 60 Temperature: 1.150000 Total energy: -1151.425061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.425061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.336315 (E_RNA) where: Base-Base interactions energy: -850.166 where: short stacking energy: -335.019 Base-Backbone interact. energy: -0.493 local terms energy: -301.677759 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -63.504 flat angles C4'-P-C4' energy: -62.367 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -82.599 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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1144.269970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.269970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.996293 (E_RNA) where: Base-Base interactions energy: -852.252 where: short stacking energy: -322.278 Base-Backbone interact. energy: -2.484 local terms energy: -291.260588 where: bonds (distance) C4'-P energy: -48.937 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -62.063 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -84.312 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1074.312482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.312482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.601021 (E_RNA) where: Base-Base interactions energy: -814.879 where: short stacking energy: -320.502 Base-Backbone interact. energy: -0.034 local terms energy: -262.687255 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -65.373 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -74.578 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -994.239365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.239365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.001550 (E_RNA) where: Base-Base interactions energy: -720.446 where: short stacking energy: -262.494 Base-Backbone interact. energy: 4.300 local terms energy: -286.855515 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -59.472 flat angles C4'-P-C4' energy: -61.706 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: 8.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1011.930026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.930026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.902328 (E_RNA) where: Base-Base interactions energy: -768.890 where: short stacking energy: -291.031 Base-Backbone interact. energy: 2.307 local terms energy: -247.319901 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -61.710 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: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1287.987483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.987483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.632031 (E_RNA) where: Base-Base interactions energy: -943.397 where: short stacking energy: -357.786 Base-Backbone interact. energy: -0.757 local terms energy: -344.477184 where: bonds (distance) C4'-P energy: -71.025 bonds (distance) P-C4' energy: -71.193 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -89.448 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: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1256.030762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.309127 (E_RNA) where: Base-Base interactions energy: -924.404 where: short stacking energy: -366.361 Base-Backbone interact. energy: 0.804 local terms energy: -332.708445 where: bonds (distance) C4'-P energy: -69.697 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1237.354035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.354035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.431103 (E_RNA) where: Base-Base interactions energy: -892.592 where: short stacking energy: -348.247 Base-Backbone interact. energy: -0.118 local terms energy: -345.721516 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -68.922 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -95.657 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: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1208.511497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.511497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.208341 (E_RNA) where: Base-Base interactions energy: -892.103 where: short stacking energy: -351.934 Base-Backbone interact. energy: -1.594 local terms energy: -315.511678 where: bonds (distance) C4'-P energy: -51.793 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -55.070 tors. eta vs tors. theta energy: -79.449 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: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1185.501578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.501578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.095486 (E_RNA) where: Base-Base interactions energy: -872.899 where: short stacking energy: -318.178 Base-Backbone interact. energy: -0.223 local terms energy: -312.973947 where: bonds (distance) C4'-P energy: -66.763 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -76.100 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: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1133.716743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.716743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.860347 (E_RNA) where: Base-Base interactions energy: -831.815 where: short stacking energy: -321.728 Base-Backbone interact. energy: -1.957 local terms energy: -301.088588 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -67.030 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -83.402 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1117.617101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.617101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.034870 (E_RNA) where: Base-Base interactions energy: -819.504 where: short stacking energy: -308.162 Base-Backbone interact. energy: -0.738 local terms energy: -298.793813 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -66.990 flat angles C4'-P-C4' energy: -70.734 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -72.984 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1052.455819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.455819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.719701 (E_RNA) where: Base-Base interactions energy: -778.404 where: short stacking energy: -283.386 Base-Backbone interact. energy: 3.205 local terms energy: -278.520336 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -65.088 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -40.894 tors. eta vs tors. theta energy: -58.964 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -993.850763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.850763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.524382 (E_RNA) where: Base-Base interactions energy: -745.306 where: short stacking energy: -280.933 Base-Backbone interact. energy: 2.958 local terms energy: -262.176401 where: bonds (distance) C4'-P energy: -53.378 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1011.381933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.381933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.268644 (E_RNA) where: Base-Base interactions energy: -744.564 where: short stacking energy: -271.013 Base-Backbone interact. energy: 6.130 local terms energy: -275.835073 where: bonds (distance) C4'-P energy: -62.166 bonds (distance) P-C4' energy: -63.580 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -63.922 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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1279.012680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.012680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.293643 (E_RNA) where: Base-Base interactions energy: -939.393 where: short stacking energy: -356.002 Base-Backbone interact. energy: -2.607 local terms energy: -337.293177 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -66.451 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -85.518 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1246.096021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.096021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.028037 (E_RNA) where: Base-Base interactions energy: -921.483 where: short stacking energy: -358.522 Base-Backbone interact. energy: -2.006 local terms energy: -323.539145 where: bonds (distance) C4'-P energy: -72.333 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -72.987 flat angles P-C4'-P energy: -38.403 tors. eta vs tors. theta energy: -86.164 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1228.565207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.565207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.051726 (E_RNA) where: Base-Base interactions energy: -897.338 where: short stacking energy: -345.093 Base-Backbone interact. energy: -1.283 local terms energy: -330.430961 where: bonds (distance) C4'-P energy: -58.658 bonds (distance) P-C4' energy: -55.338 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -96.266 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: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1196.872560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.872560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.292650 (E_RNA) where: Base-Base interactions energy: -896.417 where: short stacking energy: -345.805 Base-Backbone interact. energy: -1.858 local terms energy: -300.017415 where: bonds (distance) C4'-P energy: -57.858 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -70.376 flat angles P-C4'-P energy: -39.246 tors. eta vs tors. theta energy: -78.073 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: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1193.534493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.534493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.207413 (E_RNA) where: Base-Base interactions energy: -889.456 where: short stacking energy: -330.593 Base-Backbone interact. energy: -2.296 local terms energy: -302.455877 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -56.622 flat angles C4'-P-C4' energy: -70.452 flat angles P-C4'-P energy: -40.255 tors. eta vs tors. theta energy: -77.097 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: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1152.045133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.045133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.966485 (E_RNA) where: Base-Base interactions energy: -840.373 where: short stacking energy: -324.832 Base-Backbone interact. energy: -1.824 local terms energy: -311.769479 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -53.677 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -45.795 tors. eta vs tors. theta energy: -80.676 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1148.997266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.997266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.494422 (E_RNA) where: Base-Base interactions energy: -828.596 where: short stacking energy: -303.397 Base-Backbone interact. energy: -1.749 local terms energy: -319.149506 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -58.226 flat angles C4'-P-C4' energy: -80.645 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -73.935 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: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1064.949097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.949097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.971511 (E_RNA) where: Base-Base interactions energy: -779.946 where: short stacking energy: -299.795 Base-Backbone interact. energy: 5.822 local terms energy: -292.847540 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -62.402 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1052.993543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.993543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.776586 (E_RNA) where: Base-Base interactions energy: -792.825 where: short stacking energy: -312.782 Base-Backbone interact. energy: -2.309 local terms energy: -259.642426 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -64.813 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -65.439 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: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -934.360928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.360928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.749781 (E_RNA) where: Base-Base interactions energy: -683.575 where: short stacking energy: -255.637 Base-Backbone interact. energy: -3.177 local terms energy: -257.997667 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -37.535 tors. eta vs tors. theta energy: -55.641 Dist. restrs. and SS energy: 10.389 (S_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: 63 Temperature: 0.900000 Total energy: -1283.557856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.557856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.246945 (E_RNA) where: Base-Base interactions energy: -937.898 where: short stacking energy: -352.365 Base-Backbone interact. energy: -0.264 local terms energy: -346.084757 where: bonds (distance) C4'-P energy: -65.994 bonds (distance) P-C4' energy: -68.295 flat angles C4'-P-C4' energy: -71.699 flat angles P-C4'-P energy: -49.580 tors. eta vs tors. theta energy: -90.517 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1280.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.884478 (E_RNA) where: Base-Base interactions energy: -923.729 where: short stacking energy: -359.296 Base-Backbone interact. energy: 0.055 local terms energy: -357.210848 where: bonds (distance) C4'-P energy: -62.981 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -75.711 flat angles P-C4'-P energy: -53.464 tors. eta vs tors. theta energy: -96.084 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: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1235.120825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.120825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.753834 (E_RNA) where: Base-Base interactions energy: -889.195 where: short stacking energy: -341.339 Base-Backbone interact. energy: 0.553 local terms energy: -347.111922 where: bonds (distance) C4'-P energy: -69.056 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -74.618 flat angles P-C4'-P energy: -50.389 tors. eta vs tors. theta energy: -82.815 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: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1222.743665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.743665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.538545 (E_RNA) where: Base-Base interactions energy: -887.589 where: short stacking energy: -344.620 Base-Backbone interact. energy: -2.804 local terms energy: -333.145752 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -60.182 flat angles C4'-P-C4' energy: -73.973 flat angles P-C4'-P energy: -51.331 tors. eta vs tors. theta energy: -87.349 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: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1173.233504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.233504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.757623 (E_RNA) where: Base-Base interactions energy: -861.928 where: short stacking energy: -320.675 Base-Backbone interact. energy: -0.934 local terms energy: -311.896119 where: bonds (distance) C4'-P energy: -68.903 bonds (distance) P-C4' energy: -60.948 flat angles C4'-P-C4' energy: -55.100 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -72.168 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: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1149.882816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.882816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.538980 (E_RNA) where: Base-Base interactions energy: -842.024 where: short stacking energy: -316.063 Base-Backbone interact. energy: -0.673 local terms energy: -307.842187 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -64.599 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -84.008 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1119.413411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.413411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.391857 (E_RNA) where: Base-Base interactions energy: -830.673 where: short stacking energy: -325.505 Base-Backbone interact. energy: -0.398 local terms energy: -295.320440 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -66.667 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -71.543 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1039.912993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.912993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.368481 (E_RNA) where: Base-Base interactions energy: -764.938 where: short stacking energy: -290.501 Base-Backbone interact. energy: -0.977 local terms energy: -279.453602 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -63.555 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -69.802 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1015.518208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.518208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.756727 (E_RNA) where: Base-Base interactions energy: -763.567 where: short stacking energy: -283.265 Base-Backbone interact. energy: 1.092 local terms energy: -257.281011 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -965.841830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.841830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.084178 (E_RNA) where: Base-Base interactions energy: -708.732 where: short stacking energy: -260.505 Base-Backbone interact. energy: -3.662 local terms energy: -264.689893 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -60.579 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -40.582 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 11.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1288.968577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.968577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.706007 (E_RNA) where: Base-Base interactions energy: -949.481 where: short stacking energy: -364.817 Base-Backbone interact. energy: -2.762 local terms energy: -337.462477 where: bonds (distance) C4'-P energy: -66.185 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -67.615 flat angles P-C4'-P energy: -51.411 tors. eta vs tors. theta energy: -83.661 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: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1265.930657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.930657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.290450 (E_RNA) where: Base-Base interactions energy: -916.219 where: short stacking energy: -365.619 Base-Backbone interact. energy: -1.851 local terms energy: -348.221218 where: bonds (distance) C4'-P energy: -63.811 bonds (distance) P-C4' energy: -66.222 flat angles C4'-P-C4' energy: -72.432 flat angles P-C4'-P energy: -49.220 tors. eta vs tors. theta energy: -96.535 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1230.153318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.153318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.940318 (E_RNA) where: Base-Base interactions energy: -895.648 where: short stacking energy: -354.150 Base-Backbone interact. energy: -2.759 local terms energy: -332.533027 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -64.843 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -94.706 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1218.080236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.080236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.442714 (E_RNA) where: Base-Base interactions energy: -897.189 where: short stacking energy: -335.127 Base-Backbone interact. energy: 1.207 local terms energy: -322.460504 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -65.391 flat angles C4'-P-C4' energy: -76.166 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -79.647 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1188.820000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.820000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.140305 (E_RNA) where: Base-Base interactions energy: -867.165 where: short stacking energy: -338.107 Base-Backbone interact. energy: -3.287 local terms energy: -318.688280 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -64.057 flat angles C4'-P-C4' energy: -70.995 flat angles P-C4'-P energy: -49.616 tors. eta vs tors. theta energy: -82.262 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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1144.095634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.095634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.891167 (E_RNA) where: Base-Base interactions energy: -855.972 where: short stacking energy: -299.673 Base-Backbone interact. energy: -1.404 local terms energy: -287.515858 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -69.112 flat angles P-C4'-P energy: -45.242 tors. eta vs tors. theta energy: -73.758 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1134.371113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.371113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.244767 (E_RNA) where: Base-Base interactions energy: -829.086 where: short stacking energy: -318.959 Base-Backbone interact. energy: -1.344 local terms energy: -304.815032 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -57.342 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -89.177 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1041.090010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.090010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.421473 (E_RNA) where: Base-Base interactions energy: -778.195 where: short stacking energy: -292.446 Base-Backbone interact. energy: 1.793 local terms energy: -271.019642 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -51.806 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -76.629 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -996.473657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.473657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.568995 (E_RNA) where: Base-Base interactions energy: -750.914 where: short stacking energy: -280.135 Base-Backbone interact. energy: 1.884 local terms energy: -256.539135 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1006.059863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.059863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.905888 (E_RNA) where: Base-Base interactions energy: -755.474 where: short stacking energy: -289.398 Base-Backbone interact. energy: -0.928 local terms energy: -257.503467 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -67.476 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1272.940418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.940418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.243884 (E_RNA) where: Base-Base interactions energy: -936.937 where: short stacking energy: -356.692 Base-Backbone interact. energy: -1.493 local terms energy: -334.813821 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -67.529 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1259.204515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.204515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.943335 (E_RNA) where: Base-Base interactions energy: -902.006 where: short stacking energy: -339.713 Base-Backbone interact. energy: -1.903 local terms energy: -356.034683 where: bonds (distance) C4'-P energy: -72.794 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -71.157 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -87.907 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: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1238.457450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.457450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.408105 (E_RNA) where: Base-Base interactions energy: -891.380 where: short stacking energy: -360.520 Base-Backbone interact. energy: -2.388 local terms energy: -345.640951 where: bonds (distance) C4'-P energy: -63.344 bonds (distance) P-C4' energy: -62.915 flat angles C4'-P-C4' energy: -75.646 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -93.565 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1190.161024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.161024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.642491 (E_RNA) where: Base-Base interactions energy: -879.120 where: short stacking energy: -336.925 Base-Backbone interact. energy: -2.578 local terms energy: -308.944522 where: bonds (distance) C4'-P energy: -59.545 bonds (distance) P-C4' energy: -75.190 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -77.649 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1194.122708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.122708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.075240 (E_RNA) where: Base-Base interactions energy: -891.648 where: short stacking energy: -342.884 Base-Backbone interact. energy: 5.050 local terms energy: -308.477619 where: bonds (distance) C4'-P energy: -61.768 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -67.142 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -81.980 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1155.563976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.563976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.945388 (E_RNA) where: Base-Base interactions energy: -823.575 where: short stacking energy: -329.430 Base-Backbone interact. energy: -3.290 local terms energy: -330.079719 where: bonds (distance) C4'-P energy: -65.863 bonds (distance) P-C4' energy: -56.711 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -54.739 tors. eta vs tors. theta energy: -88.690 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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1107.630453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.630453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.116889 (E_RNA) where: Base-Base interactions energy: -814.697 where: short stacking energy: -299.703 Base-Backbone interact. energy: 0.112 local terms energy: -293.532205 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -48.068 tors. eta vs tors. theta energy: -66.205 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1055.729837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.729837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.607500 (E_RNA) where: Base-Base interactions energy: -772.633 where: short stacking energy: -294.480 Base-Backbone interact. energy: 0.437 local terms energy: -286.411024 where: bonds (distance) C4'-P energy: -55.404 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1033.977987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.977987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.434820 (E_RNA) where: Base-Base interactions energy: -760.460 where: short stacking energy: -290.472 Base-Backbone interact. energy: -1.504 local terms energy: -277.470996 where: bonds (distance) C4'-P energy: -55.661 bonds (distance) P-C4' energy: -54.544 flat angles C4'-P-C4' energy: -60.181 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1014.794548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.794548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.232817 (E_RNA) where: Base-Base interactions energy: -752.567 where: short stacking energy: -280.952 Base-Backbone interact. energy: -1.803 local terms energy: -263.863545 where: bonds (distance) C4'-P energy: -58.285 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -61.626 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -64.741 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1285.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.997424 (E_RNA) where: Base-Base interactions energy: -949.070 where: short stacking energy: -355.157 Base-Backbone interact. energy: -6.235 local terms energy: -330.692804 where: bonds (distance) C4'-P energy: -56.887 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -67.066 flat angles P-C4'-P energy: -49.548 tors. eta vs tors. theta energy: -88.347 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1288.948970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.948970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.520551 (E_RNA) where: Base-Base interactions energy: -933.219 where: short stacking energy: -363.417 Base-Backbone interact. energy: -1.582 local terms energy: -354.719920 where: bonds (distance) C4'-P energy: -66.881 bonds (distance) P-C4' energy: -72.043 flat angles C4'-P-C4' energy: -74.052 flat angles P-C4'-P energy: -49.694 tors. eta vs tors. theta energy: -92.049 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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1235.509638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.509638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.937665 (E_RNA) where: Base-Base interactions energy: -893.851 where: short stacking energy: -335.087 Base-Backbone interact. energy: -0.987 local terms energy: -341.100386 where: bonds (distance) C4'-P energy: -70.938 bonds (distance) P-C4' energy: -71.742 flat angles C4'-P-C4' energy: -69.860 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -87.223 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1205.550245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.550245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.391717 (E_RNA) where: Base-Base interactions energy: -877.621 where: short stacking energy: -335.541 Base-Backbone interact. energy: -4.758 local terms energy: -324.012038 where: bonds (distance) C4'-P energy: -65.977 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -66.318 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -87.237 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: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1187.346797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.346797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.080005 (E_RNA) where: Base-Base interactions energy: -876.755 where: short stacking energy: -325.657 Base-Backbone interact. energy: 1.836 local terms energy: -314.160920 where: bonds (distance) C4'-P energy: -56.087 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -71.916 flat angles P-C4'-P energy: -49.333 tors. eta vs tors. theta energy: -73.012 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1150.890931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.890931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.914390 (E_RNA) where: Base-Base interactions energy: -846.612 where: short stacking energy: -331.716 Base-Backbone interact. energy: -2.202 local terms energy: -303.099951 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -69.670 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -84.012 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: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1112.778988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.778988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.028612 (E_RNA) where: Base-Base interactions energy: -841.363 where: short stacking energy: -318.330 Base-Backbone interact. energy: 1.065 local terms energy: -275.731173 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -72.240 Dist. restrs. and SS energy: 3.250 (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: 66 Temperature: 1.250000 Total energy: -1096.536079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.536079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.915835 (E_RNA) where: Base-Base interactions energy: -809.499 where: short stacking energy: -300.757 Base-Backbone interact. energy: 1.119 local terms energy: -289.536589 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -66.307 flat angles C4'-P-C4' energy: -61.224 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -63.528 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: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1038.686388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.686388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.392132 (E_RNA) where: Base-Base interactions energy: -756.193 where: short stacking energy: -279.644 Base-Backbone interact. energy: -2.691 local terms energy: -283.508049 where: bonds (distance) C4'-P energy: -62.825 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -67.797 Dist. restrs. and SS energy: 3.706 (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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -971.871419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.871419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.548627 (E_RNA) where: Base-Base interactions energy: -728.571 where: short stacking energy: -264.514 Base-Backbone interact. energy: -2.949 local terms energy: -247.028673 where: bonds (distance) C4'-P energy: -51.759 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -54.729 Dist. restrs. and SS energy: 6.677 (S_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: 67 Temperature: 0.900000 Total energy: -1286.698405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.698405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.076885 (E_RNA) where: Base-Base interactions energy: -931.363 where: short stacking energy: -356.703 Base-Backbone interact. energy: -1.217 local terms energy: -355.496878 where: bonds (distance) C4'-P energy: -66.975 bonds (distance) P-C4' energy: -71.274 flat angles C4'-P-C4' energy: -79.509 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -85.585 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: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1269.854608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.854608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.454524 (E_RNA) where: Base-Base interactions energy: -911.912 where: short stacking energy: -359.916 Base-Backbone interact. energy: -1.282 local terms energy: -357.260793 where: bonds (distance) C4'-P energy: -68.343 bonds (distance) P-C4' energy: -62.339 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -57.121 tors. eta vs tors. theta energy: -91.721 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1239.207071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.207071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.374227 (E_RNA) where: Base-Base interactions energy: -895.303 where: short stacking energy: -361.762 Base-Backbone interact. energy: -2.494 local terms energy: -342.577500 where: bonds (distance) C4'-P energy: -61.166 bonds (distance) P-C4' energy: -66.357 flat angles C4'-P-C4' energy: -71.222 flat angles P-C4'-P energy: -53.994 tors. eta vs tors. theta energy: -89.838 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: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1207.248562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.248562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.092622 (E_RNA) where: Base-Base interactions energy: -893.131 where: short stacking energy: -336.441 Base-Backbone interact. energy: 1.379 local terms energy: -316.339781 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -70.190 flat angles P-C4'-P energy: -50.972 tors. eta vs tors. theta energy: -84.934 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1186.394297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.394297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.923271 (E_RNA) where: Base-Base interactions energy: -852.828 where: short stacking energy: -330.464 Base-Backbone interact. energy: -2.584 local terms energy: -331.510621 where: bonds (distance) C4'-P energy: -63.687 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -68.937 flat angles P-C4'-P energy: -44.112 tors. eta vs tors. theta energy: -83.412 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1151.985909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.985909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.176467 (E_RNA) where: Base-Base interactions energy: -838.200 where: short stacking energy: -316.841 Base-Backbone interact. energy: -0.715 local terms energy: -316.262220 where: bonds (distance) C4'-P energy: -53.838 bonds (distance) P-C4' energy: -57.960 flat angles C4'-P-C4' energy: -69.718 flat angles P-C4'-P energy: -51.636 tors. eta vs tors. theta energy: -83.110 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1107.581673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.581673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.583496 (E_RNA) where: Base-Base interactions energy: -822.648 where: short stacking energy: -319.826 Base-Backbone interact. energy: 14.381 local terms energy: -301.316368 where: bonds (distance) C4'-P energy: -63.252 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -71.050 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1076.201070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.201070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.997980 (E_RNA) where: Base-Base interactions energy: -794.468 where: short stacking energy: -304.229 Base-Backbone interact. energy: -1.852 local terms energy: -280.678170 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -41.299 tors. eta vs tors. theta energy: -76.663 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: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1014.278363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.278363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.315744 (E_RNA) where: Base-Base interactions energy: -743.789 where: short stacking energy: -284.647 Base-Backbone interact. energy: 6.770 local terms energy: -282.295993 where: bonds (distance) C4'-P energy: -65.205 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -966.134879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.134879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.413859 (E_RNA) where: Base-Base interactions energy: -721.140 where: short stacking energy: -258.225 Base-Backbone interact. energy: -3.814 local terms energy: -248.460515 where: bonds (distance) C4'-P energy: -49.553 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -58.256 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1298.338647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.338647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.021415 (E_RNA) where: Base-Base interactions energy: -956.954 where: short stacking energy: -366.750 Base-Backbone interact. energy: 0.277 local terms energy: -342.343773 where: bonds (distance) C4'-P energy: -64.815 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -72.194 flat angles P-C4'-P energy: -49.890 tors. eta vs tors. theta energy: -88.778 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1262.610541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.610541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.830290 (E_RNA) where: Base-Base interactions energy: -927.215 where: short stacking energy: -359.600 Base-Backbone interact. energy: 1.056 local terms energy: -336.671216 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -62.543 flat angles C4'-P-C4' energy: -70.814 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -92.311 Dist. restrs. and SS energy: 0.220 (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: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1244.906285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.906285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.812302 (E_RNA) where: Base-Base interactions energy: -912.930 where: short stacking energy: -362.339 Base-Backbone interact. energy: 0.730 local terms energy: -333.612849 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -66.479 flat angles C4'-P-C4' energy: -77.865 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -85.792 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: 4, replica: 1 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1192.643842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.643842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.450758 (E_RNA) where: Base-Base interactions energy: -864.561 where: short stacking energy: -331.605 Base-Backbone interact. energy: -1.836 local terms energy: -327.053946 where: bonds (distance) C4'-P energy: -58.242 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -72.315 flat angles P-C4'-P energy: -58.990 tors. eta vs tors. theta energy: -76.543 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: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1205.659179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.659179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.644581 (E_RNA) where: Base-Base interactions energy: -870.874 where: short stacking energy: -329.371 Base-Backbone interact. energy: -2.583 local terms energy: -333.188155 where: bonds (distance) C4'-P energy: -63.294 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -48.466 tors. eta vs tors. theta energy: -88.557 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: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1158.575589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.575589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.780076 (E_RNA) where: Base-Base interactions energy: -844.084 where: short stacking energy: -338.856 Base-Backbone interact. energy: -1.058 local terms energy: -315.637805 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -72.780 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -84.523 Dist. restrs. and SS energy: 2.204 (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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1110.408042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.408042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.747614 (E_RNA) where: Base-Base interactions energy: -819.284 where: short stacking energy: -310.428 Base-Backbone interact. energy: -0.952 local terms energy: -291.511165 where: bonds (distance) C4'-P energy: -60.787 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -67.960 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: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1063.924084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.924084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.495854 (E_RNA) where: Base-Base interactions energy: -786.674 where: short stacking energy: -290.192 Base-Backbone interact. energy: -2.867 local terms energy: -276.954794 where: bonds (distance) C4'-P energy: -54.216 bonds (distance) P-C4' energy: -56.882 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1033.094819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.094819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.206850 (E_RNA) where: Base-Base interactions energy: -789.545 where: short stacking energy: -297.236 Base-Backbone interact. energy: -0.490 local terms energy: -246.172067 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -63.681 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -998.381117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.381117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.535027 (E_RNA) where: Base-Base interactions energy: -737.004 where: short stacking energy: -254.708 Base-Backbone interact. energy: -2.788 local terms energy: -263.743361 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -66.371 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: 5.154 (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: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1311.932833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.932833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.994994 (E_RNA) where: Base-Base interactions energy: -955.816 where: short stacking energy: -375.860 Base-Backbone interact. energy: -3.680 local terms energy: -353.499189 where: bonds (distance) C4'-P energy: -70.848 bonds (distance) P-C4' energy: -62.694 flat angles C4'-P-C4' energy: -74.816 flat angles P-C4'-P energy: -52.303 tors. eta vs tors. theta energy: -92.838 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: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1254.044101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.044101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.544955 (E_RNA) where: Base-Base interactions energy: -913.892 where: short stacking energy: -356.572 Base-Backbone interact. energy: 0.548 local terms energy: -341.200463 where: bonds (distance) C4'-P energy: -65.113 bonds (distance) P-C4' energy: -69.285 flat angles C4'-P-C4' energy: -74.012 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -82.929 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1256.630579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.630579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.933387 (E_RNA) where: Base-Base interactions energy: -925.282 where: short stacking energy: -349.876 Base-Backbone interact. energy: -0.912 local terms energy: -330.738971 where: bonds (distance) C4'-P energy: -65.762 bonds (distance) P-C4' energy: -64.597 flat angles C4'-P-C4' energy: -74.773 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -83.362 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: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1232.967968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.967968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.944555 (E_RNA) where: Base-Base interactions energy: -905.389 where: short stacking energy: -355.928 Base-Backbone interact. energy: 3.782 local terms energy: -332.337053 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -66.964 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -96.373 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1206.904418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.904418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.550838 (E_RNA) where: Base-Base interactions energy: -895.000 where: short stacking energy: -334.321 Base-Backbone interact. energy: 2.334 local terms energy: -314.885266 where: bonds (distance) C4'-P energy: -60.722 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -63.283 flat angles P-C4'-P energy: -44.003 tors. eta vs tors. theta energy: -86.343 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1134.198771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.198771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.387731 (E_RNA) where: Base-Base interactions energy: -834.896 where: short stacking energy: -322.254 Base-Backbone interact. energy: -0.531 local terms energy: -299.960255 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -67.490 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -46.924 tors. eta vs tors. theta energy: -71.476 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1124.749012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.749012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.823289 (E_RNA) where: Base-Base interactions energy: -831.070 where: short stacking energy: -339.288 Base-Backbone interact. energy: -1.363 local terms energy: -299.390763 where: bonds (distance) C4'-P energy: -53.654 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -73.320 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1083.336375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.336375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.588778 (E_RNA) where: Base-Base interactions energy: -788.663 where: short stacking energy: -309.431 Base-Backbone interact. energy: 1.133 local terms energy: -298.058397 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -70.190 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -69.278 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: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1005.596881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.596881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.972876 (E_RNA) where: Base-Base interactions energy: -766.746 where: short stacking energy: -291.279 Base-Backbone interact. energy: 1.749 local terms energy: -244.975833 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -71.541 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1024.548895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.548895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.440600 (E_RNA) where: Base-Base interactions energy: -768.454 where: short stacking energy: -279.445 Base-Backbone interact. energy: 0.118 local terms energy: -264.104088 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -61.869 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 7.892 (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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1300.634581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.634581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.070842 (E_RNA) where: Base-Base interactions energy: -965.712 where: short stacking energy: -369.053 Base-Backbone interact. energy: -2.038 local terms energy: -333.320662 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -72.218 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -45.893 tors. eta vs tors. theta energy: -89.428 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1252.788855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.788855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.377881 (E_RNA) where: Base-Base interactions energy: -911.317 where: short stacking energy: -352.125 Base-Backbone interact. energy: 2.784 local terms energy: -344.844614 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -65.074 flat angles C4'-P-C4' energy: -78.366 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1241.759334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.759334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.963652 (E_RNA) where: Base-Base interactions energy: -903.085 where: short stacking energy: -356.774 Base-Backbone interact. energy: -2.600 local terms energy: -337.278048 where: bonds (distance) C4'-P energy: -60.919 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -51.274 tors. eta vs tors. theta energy: -96.708 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: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1233.689277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.689277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.599453 (E_RNA) where: Base-Base interactions energy: -901.660 where: short stacking energy: -352.083 Base-Backbone interact. energy: 0.533 local terms energy: -333.473006 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -63.036 flat angles C4'-P-C4' energy: -70.317 flat angles P-C4'-P energy: -56.585 tors. eta vs tors. theta energy: -89.446 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1206.660574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.660574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.250680 (E_RNA) where: Base-Base interactions energy: -887.880 where: short stacking energy: -335.367 Base-Backbone interact. energy: -1.039 local terms energy: -318.331798 where: bonds (distance) C4'-P energy: -64.383 bonds (distance) P-C4' energy: -51.780 flat angles C4'-P-C4' energy: -68.193 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -86.731 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1131.269783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.269783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.742144 (E_RNA) where: Base-Base interactions energy: -839.213 where: short stacking energy: -321.507 Base-Backbone interact. energy: 1.716 local terms energy: -295.245935 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -60.494 flat angles C4'-P-C4' energy: -72.631 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -73.827 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1121.672778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.672778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.058512 (E_RNA) where: Base-Base interactions energy: -838.294 where: short stacking energy: -313.240 Base-Backbone interact. energy: 0.487 local terms energy: -285.251597 where: bonds (distance) C4'-P energy: -53.265 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -41.215 tors. eta vs tors. theta energy: -76.611 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: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1070.992068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.992068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.362063 (E_RNA) where: Base-Base interactions energy: -801.132 where: short stacking energy: -311.515 Base-Backbone interact. energy: 1.247 local terms energy: -273.476652 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -71.154 Dist. restrs. and SS energy: 2.370 (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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1019.155150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.155150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.474043 (E_RNA) where: Base-Base interactions energy: -745.921 where: short stacking energy: -287.306 Base-Backbone interact. energy: 0.135 local terms energy: -279.688828 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -63.106 flat angles C4'-P-C4' energy: -70.874 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -975.052229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.052229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.174774 (E_RNA) where: Base-Base interactions energy: -736.796 where: short stacking energy: -277.611 Base-Backbone interact. energy: 1.968 local terms energy: -242.346864 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -59.002 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1304.279700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.279700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.809528 (E_RNA) where: Base-Base interactions energy: -961.725 where: short stacking energy: -365.093 Base-Backbone interact. energy: -3.757 local terms energy: -339.327418 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -72.413 flat angles C4'-P-C4' energy: -73.703 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -90.454 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1270.592033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.592033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.581294 (E_RNA) where: Base-Base interactions energy: -939.987 where: short stacking energy: -365.907 Base-Backbone interact. energy: -2.039 local terms energy: -329.555533 where: bonds (distance) C4'-P energy: -63.909 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -88.992 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1218.173425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.173425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.168630 (E_RNA) where: Base-Base interactions energy: -893.042 where: short stacking energy: -348.247 Base-Backbone interact. energy: -1.497 local terms energy: -324.629617 where: bonds (distance) C4'-P energy: -63.004 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -66.191 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -77.052 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1220.289802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.289802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.962471 (E_RNA) where: Base-Base interactions energy: -898.850 where: short stacking energy: -335.129 Base-Backbone interact. energy: -1.952 local terms energy: -320.160739 where: bonds (distance) C4'-P energy: -62.188 bonds (distance) P-C4' energy: -59.692 flat angles C4'-P-C4' energy: -68.463 flat angles P-C4'-P energy: -45.649 tors. eta vs tors. theta energy: -84.168 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: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1213.644950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.644950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.964501 (E_RNA) where: Base-Base interactions energy: -887.426 where: short stacking energy: -345.680 Base-Backbone interact. energy: 3.578 local terms energy: -331.116020 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -76.397 flat angles P-C4'-P energy: -53.220 tors. eta vs tors. theta energy: -79.967 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: 71 Temperature: 1.150000 Total energy: -1144.831518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.831518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.363178 (E_RNA) where: Base-Base interactions energy: -838.976 where: short stacking energy: -321.205 Base-Backbone interact. energy: -0.421 local terms energy: -306.966005 where: bonds (distance) C4'-P energy: -64.825 bonds (distance) P-C4' energy: -59.766 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -87.724 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1141.600868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.600868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.317697 (E_RNA) where: Base-Base interactions energy: -837.578 where: short stacking energy: -333.310 Base-Backbone interact. energy: -1.284 local terms energy: -304.455149 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -70.198 flat angles P-C4'-P energy: -41.143 tors. eta vs tors. theta energy: -83.729 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: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1055.517346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.517346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.145379 (E_RNA) where: Base-Base interactions energy: -795.919 where: short stacking energy: -294.126 Base-Backbone interact. energy: -1.582 local terms energy: -261.644556 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1039.522973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.522973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.070114 (E_RNA) where: Base-Base interactions energy: -782.012 where: short stacking energy: -280.603 Base-Backbone interact. energy: 0.763 local terms energy: -262.820358 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -61.448 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -980.216247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.216247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.375685 (E_RNA) where: Base-Base interactions energy: -723.863 where: short stacking energy: -283.822 Base-Backbone interact. energy: -1.660 local terms energy: -262.852676 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -54.706 flat angles C4'-P-C4' energy: -57.686 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1294.228690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.228690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.972925 (E_RNA) where: Base-Base interactions energy: -922.718 where: short stacking energy: -374.141 Base-Backbone interact. energy: -2.281 local terms energy: -369.973631 where: bonds (distance) C4'-P energy: -67.847 bonds (distance) P-C4' energy: -77.030 flat angles C4'-P-C4' energy: -74.483 flat angles P-C4'-P energy: -55.770 tors. eta vs tors. theta energy: -94.844 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1268.051460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.051460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.197846 (E_RNA) where: Base-Base interactions energy: -930.408 where: short stacking energy: -347.508 Base-Backbone interact. energy: -0.968 local terms energy: -336.821895 where: bonds (distance) C4'-P energy: -69.240 bonds (distance) P-C4' energy: -68.901 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -48.377 tors. eta vs tors. theta energy: -80.789 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1254.033773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.033773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.662663 (E_RNA) where: Base-Base interactions energy: -930.214 where: short stacking energy: -355.343 Base-Backbone interact. energy: 0.376 local terms energy: -324.825332 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -68.241 flat angles C4'-P-C4' energy: -66.341 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -83.045 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1218.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.400442 (E_RNA) where: Base-Base interactions energy: -884.981 where: short stacking energy: -337.349 Base-Backbone interact. energy: 2.319 local terms energy: -336.738230 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -68.087 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -84.594 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: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1188.383222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.383222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.057185 (E_RNA) where: Base-Base interactions energy: -886.416 where: short stacking energy: -334.913 Base-Backbone interact. energy: 0.511 local terms energy: -303.151800 where: bonds (distance) C4'-P energy: -56.000 bonds (distance) P-C4' energy: -56.288 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -74.786 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1120.664742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.664742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.853849 (E_RNA) where: Base-Base interactions energy: -810.570 where: short stacking energy: -312.681 Base-Backbone interact. energy: 1.210 local terms energy: -314.494545 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -66.216 flat angles C4'-P-C4' energy: -73.870 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: 3.189 (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: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1101.675211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.675211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.692277 (E_RNA) where: Base-Base interactions energy: -809.053 where: short stacking energy: -312.901 Base-Backbone interact. energy: -0.386 local terms energy: -298.252960 where: bonds (distance) C4'-P energy: -60.755 bonds (distance) P-C4' energy: -54.214 flat angles C4'-P-C4' energy: -67.921 flat angles P-C4'-P energy: -38.229 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1083.950399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.950399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.628663 (E_RNA) where: Base-Base interactions energy: -803.908 where: short stacking energy: -308.603 Base-Backbone interact. energy: -3.492 local terms energy: -282.229233 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -65.181 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1010.441948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.441948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.182851 (E_RNA) where: Base-Base interactions energy: -775.568 where: short stacking energy: -281.811 Base-Backbone interact. energy: 1.802 local terms energy: -241.416611 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -984.711934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.711934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.803276 (E_RNA) where: Base-Base interactions energy: -735.337 where: short stacking energy: -263.644 Base-Backbone interact. energy: -2.025 local terms energy: -256.441629 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 9.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1305.654907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.654907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.088400 (E_RNA) where: Base-Base interactions energy: -932.206 where: short stacking energy: -374.173 Base-Backbone interact. energy: -2.076 local terms energy: -371.806373 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -78.369 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -95.387 Dist. restrs. and SS energy: 0.433 (S_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: 73 Temperature: 0.950000 Total energy: -1269.241307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.241307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.579605 (E_RNA) where: Base-Base interactions energy: -918.488 where: short stacking energy: -361.793 Base-Backbone interact. energy: -2.586 local terms energy: -348.505114 where: bonds (distance) C4'-P energy: -72.193 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -74.862 flat angles P-C4'-P energy: -50.369 tors. eta vs tors. theta energy: -84.969 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1254.690744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.690744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.408603 (E_RNA) where: Base-Base interactions energy: -912.661 where: short stacking energy: -352.406 Base-Backbone interact. energy: -2.226 local terms energy: -340.521537 where: bonds (distance) C4'-P energy: -63.403 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -68.899 flat angles P-C4'-P energy: -53.543 tors. eta vs tors. theta energy: -89.281 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: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1204.380905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.380905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.049676 (E_RNA) where: Base-Base interactions energy: -889.932 where: short stacking energy: -347.848 Base-Backbone interact. energy: 0.518 local terms energy: -315.636302 where: bonds (distance) C4'-P energy: -60.898 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -78.037 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1196.307568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.307568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.443484 (E_RNA) where: Base-Base interactions energy: -899.066 where: short stacking energy: -326.873 Base-Backbone interact. energy: 2.674 local terms energy: -301.051841 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -75.892 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1111.211689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.211689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.926204 (E_RNA) where: Base-Base interactions energy: -816.813 where: short stacking energy: -319.307 Base-Backbone interact. energy: -3.698 local terms energy: -292.415193 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -60.984 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -87.942 Dist. restrs. and SS energy: 1.715 (S_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: 73 Temperature: 1.200000 Total energy: -1111.938021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.938021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.229080 (E_RNA) where: Base-Base interactions energy: -818.594 where: short stacking energy: -333.404 Base-Backbone interact. energy: -2.042 local terms energy: -292.592605 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -62.061 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -85.922 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1074.673391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.673391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.456285 (E_RNA) where: Base-Base interactions energy: -781.586 where: short stacking energy: -290.573 Base-Backbone interact. energy: -0.543 local terms energy: -294.327756 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -72.984 flat angles C4'-P-C4' energy: -60.206 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -72.936 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: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1016.127077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.127077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.867405 (E_RNA) where: Base-Base interactions energy: -750.259 where: short stacking energy: -278.577 Base-Backbone interact. energy: 0.251 local terms energy: -268.859948 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -977.467291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.467291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.205388 (E_RNA) where: Base-Base interactions energy: -739.266 where: short stacking energy: -266.408 Base-Backbone interact. energy: -1.486 local terms energy: -249.453507 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -59.076 flat angles P-C4'-P energy: -43.273 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1280.804697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.804697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.375549 (E_RNA) where: Base-Base interactions energy: -939.988 where: short stacking energy: -364.587 Base-Backbone interact. energy: 2.951 local terms energy: -344.339028 where: bonds (distance) C4'-P energy: -62.949 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -89.305 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1276.998866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.998866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.336610 (E_RNA) where: Base-Base interactions energy: -934.554 where: short stacking energy: -356.801 Base-Backbone interact. energy: 1.800 local terms energy: -344.581809 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -66.046 flat angles P-C4'-P energy: -55.119 tors. eta vs tors. theta energy: -91.075 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1264.874386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.874386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.186051 (E_RNA) where: Base-Base interactions energy: -922.211 where: short stacking energy: -359.770 Base-Backbone interact. energy: -2.362 local terms energy: -340.613381 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -68.419 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -87.098 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1216.866056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.866056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.371551 (E_RNA) where: Base-Base interactions energy: -873.462 where: short stacking energy: -339.782 Base-Backbone interact. energy: -2.013 local terms energy: -341.896037 where: bonds (distance) C4'-P energy: -68.266 bonds (distance) P-C4' energy: -63.629 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -82.320 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: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1154.915141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.915141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.574909 (E_RNA) where: Base-Base interactions energy: -853.641 where: short stacking energy: -320.226 Base-Backbone interact. energy: -2.823 local terms energy: -300.111282 where: bonds (distance) C4'-P energy: -67.387 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -74.099 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1173.606050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.606050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.424832 (E_RNA) where: Base-Base interactions energy: -861.476 where: short stacking energy: -320.945 Base-Backbone interact. energy: 0.985 local terms energy: -313.933608 where: bonds (distance) C4'-P energy: -61.504 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -86.131 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: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1116.490019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.490019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.316298 (E_RNA) where: Base-Base interactions energy: -826.046 where: short stacking energy: -312.659 Base-Backbone interact. energy: 2.671 local terms energy: -293.940694 where: bonds (distance) C4'-P energy: -63.278 bonds (distance) P-C4' energy: -58.945 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -75.743 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1071.742631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.742631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.357366 (E_RNA) where: Base-Base interactions energy: -787.850 where: short stacking energy: -307.570 Base-Backbone interact. energy: -1.049 local terms energy: -287.458694 where: bonds (distance) C4'-P energy: -52.005 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -73.501 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 4.615 (S_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: 74 Temperature: 1.300000 Total energy: -993.257780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.257780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.499066 (E_RNA) where: Base-Base interactions energy: -710.992 where: short stacking energy: -276.006 Base-Backbone interact. energy: -1.867 local terms energy: -290.639424 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -71.247 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -977.487527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.487527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.263495 (E_RNA) where: Base-Base interactions energy: -752.306 where: short stacking energy: -265.164 Base-Backbone interact. energy: 0.417 local terms energy: -228.374969 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -56.453 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1296.328189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.328189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.050259 (E_RNA) where: Base-Base interactions energy: -951.285 where: short stacking energy: -365.898 Base-Backbone interact. energy: 0.286 local terms energy: -346.051251 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -58.570 flat angles C4'-P-C4' energy: -78.514 flat angles P-C4'-P energy: -47.195 tors. eta vs tors. theta energy: -90.766 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1270.002761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.002761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.393538 (E_RNA) where: Base-Base interactions energy: -913.795 where: short stacking energy: -357.390 Base-Backbone interact. energy: -0.261 local terms energy: -356.336991 where: bonds (distance) C4'-P energy: -65.766 bonds (distance) P-C4' energy: -66.803 flat angles C4'-P-C4' energy: -74.609 flat angles P-C4'-P energy: -55.326 tors. eta vs tors. theta energy: -93.833 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1238.824805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.824805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.302433 (E_RNA) where: Base-Base interactions energy: -913.342 where: short stacking energy: -356.299 Base-Backbone interact. energy: -2.248 local terms energy: -323.712587 where: bonds (distance) C4'-P energy: -61.188 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -45.808 tors. eta vs tors. theta energy: -80.705 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: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1215.541691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.541691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.996891 (E_RNA) where: Base-Base interactions energy: -892.760 where: short stacking energy: -338.215 Base-Backbone interact. energy: -3.662 local terms energy: -319.575359 where: bonds (distance) C4'-P energy: -63.785 bonds (distance) P-C4' energy: -60.787 flat angles C4'-P-C4' energy: -72.515 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -83.656 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1164.671401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.671401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.384367 (E_RNA) where: Base-Base interactions energy: -864.481 where: short stacking energy: -326.201 Base-Backbone interact. energy: -3.379 local terms energy: -297.524879 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -67.761 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -77.148 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: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1147.559769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.559769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.393958 (E_RNA) where: Base-Base interactions energy: -846.498 where: short stacking energy: -326.342 Base-Backbone interact. energy: 0.201 local terms energy: -302.096985 where: bonds (distance) C4'-P energy: -56.016 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -66.193 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -83.000 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: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1104.268354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.268354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.545541 (E_RNA) where: Base-Base interactions energy: -815.424 where: short stacking energy: -307.588 Base-Backbone interact. energy: 3.673 local terms energy: -293.794873 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -66.097 flat angles P-C4'-P energy: -51.740 tors. eta vs tors. theta energy: -70.121 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1070.354479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.354479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.131731 (E_RNA) where: Base-Base interactions energy: -772.845 where: short stacking energy: -286.697 Base-Backbone interact. energy: -2.824 local terms energy: -298.463106 where: bonds (distance) C4'-P energy: -58.553 bonds (distance) P-C4' energy: -64.425 flat angles C4'-P-C4' energy: -65.308 flat angles P-C4'-P energy: -45.699 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: 3.777 (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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1021.820903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.820903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.113750 (E_RNA) where: Base-Base interactions energy: -764.062 where: short stacking energy: -274.472 Base-Backbone interact. energy: 3.249 local terms energy: -264.300270 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -56.693 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -41.640 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 3.293 (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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -973.184042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.184042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.917975 (E_RNA) where: Base-Base interactions energy: -730.623 where: short stacking energy: -276.052 Base-Backbone interact. energy: 3.159 local terms energy: -253.453973 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -57.760 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -63.257 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1287.455422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.455422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.958567 (E_RNA) where: Base-Base interactions energy: -936.492 where: short stacking energy: -366.763 Base-Backbone interact. energy: -1.550 local terms energy: -349.916596 where: bonds (distance) C4'-P energy: -60.427 bonds (distance) P-C4' energy: -69.811 flat angles C4'-P-C4' energy: -77.736 flat angles P-C4'-P energy: -50.396 tors. eta vs tors. theta energy: -91.546 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1259.119389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.119389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.338658 (E_RNA) where: Base-Base interactions energy: -912.502 where: short stacking energy: -358.563 Base-Backbone interact. energy: 1.888 local terms energy: -349.725015 where: bonds (distance) C4'-P energy: -61.883 bonds (distance) P-C4' energy: -65.854 flat angles C4'-P-C4' energy: -74.230 flat angles P-C4'-P energy: -56.195 tors. eta vs tors. theta energy: -91.563 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: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1229.777437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.777437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.265251 (E_RNA) where: Base-Base interactions energy: -917.099 where: short stacking energy: -345.649 Base-Backbone interact. energy: -1.969 local terms energy: -311.197424 where: bonds (distance) C4'-P energy: -59.285 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -41.155 tors. eta vs tors. theta energy: -80.518 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: 76 Temperature: 1.050000 Total energy: -1236.541674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.541674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.336139 (E_RNA) where: Base-Base interactions energy: -910.714 where: short stacking energy: -351.297 Base-Backbone interact. energy: -0.716 local terms energy: -325.905980 where: bonds (distance) C4'-P energy: -62.632 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -54.086 tors. eta vs tors. theta energy: -82.471 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1162.598314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.598314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.054754 (E_RNA) where: Base-Base interactions energy: -852.647 where: short stacking energy: -331.968 Base-Backbone interact. energy: -1.009 local terms energy: -310.398529 where: bonds (distance) C4'-P energy: -56.656 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -62.598 flat angles P-C4'-P energy: -49.206 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1147.183510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.183510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.769032 (E_RNA) where: Base-Base interactions energy: -832.746 where: short stacking energy: -325.573 Base-Backbone interact. energy: 0.333 local terms energy: -315.356441 where: bonds (distance) C4'-P energy: -58.899 bonds (distance) P-C4' energy: -63.467 flat angles C4'-P-C4' energy: -68.817 flat angles P-C4'-P energy: -41.606 tors. eta vs tors. theta energy: -82.568 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1109.585921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.585921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.977535 (E_RNA) where: Base-Base interactions energy: -807.993 where: short stacking energy: -311.346 Base-Backbone interact. energy: -1.349 local terms energy: -305.635885 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -64.229 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -78.171 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1095.985628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.985628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.640177 (E_RNA) where: Base-Base interactions energy: -804.702 where: short stacking energy: -310.345 Base-Backbone interact. energy: 0.284 local terms energy: -293.221924 where: bonds (distance) C4'-P energy: -58.703 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -47.510 tors. eta vs tors. theta energy: -64.658 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -998.929116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.929116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.179552 (E_RNA) where: Base-Base interactions energy: -740.416 where: short stacking energy: -281.529 Base-Backbone interact. energy: 1.813 local terms energy: -264.576733 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -957.962893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.962893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.127967 (E_RNA) where: Base-Base interactions energy: -720.671 where: short stacking energy: -260.922 Base-Backbone interact. energy: -0.309 local terms energy: -242.148624 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1294.951229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.951229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.544273 (E_RNA) where: Base-Base interactions energy: -937.692 where: short stacking energy: -371.989 Base-Backbone interact. energy: 0.892 local terms energy: -358.744445 where: bonds (distance) C4'-P energy: -67.072 bonds (distance) P-C4' energy: -68.738 flat angles C4'-P-C4' energy: -82.041 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -87.134 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: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1279.554197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.554197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.080689 (E_RNA) where: Base-Base interactions energy: -938.088 where: short stacking energy: -382.785 Base-Backbone interact. energy: -1.078 local terms energy: -340.915135 where: bonds (distance) C4'-P energy: -57.420 bonds (distance) P-C4' energy: -61.001 flat angles C4'-P-C4' energy: -73.808 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -96.130 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1280.936475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.936475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.095172 (E_RNA) where: Base-Base interactions energy: -941.526 where: short stacking energy: -353.801 Base-Backbone interact. energy: -0.865 local terms energy: -338.704027 where: bonds (distance) C4'-P energy: -54.788 bonds (distance) P-C4' energy: -68.293 flat angles C4'-P-C4' energy: -72.708 flat angles P-C4'-P energy: -53.154 tors. eta vs tors. theta energy: -89.762 Dist. restrs. and SS energy: 0.159 (S_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: 77 Temperature: 1.050000 Total energy: -1210.929129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.929129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.518652 (E_RNA) where: Base-Base interactions energy: -889.007 where: short stacking energy: -319.815 Base-Backbone interact. energy: -4.576 local terms energy: -317.935509 where: bonds (distance) C4'-P energy: -69.241 bonds (distance) P-C4' energy: -63.963 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -49.042 tors. eta vs tors. theta energy: -77.601 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1186.549774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.549774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.710435 (E_RNA) where: Base-Base interactions energy: -870.965 where: short stacking energy: -341.897 Base-Backbone interact. energy: 0.069 local terms energy: -316.814298 where: bonds (distance) C4'-P energy: -64.862 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -43.809 tors. eta vs tors. theta energy: -82.994 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1152.355916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.355916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.390636 (E_RNA) where: Base-Base interactions energy: -843.098 where: short stacking energy: -330.511 Base-Backbone interact. energy: -1.069 local terms energy: -309.222939 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -68.589 flat angles C4'-P-C4' energy: -75.759 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -76.483 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1108.345007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.345007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.117980 (E_RNA) where: Base-Base interactions energy: -815.145 where: short stacking energy: -326.858 Base-Backbone interact. energy: -2.925 local terms energy: -294.047959 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -57.731 flat angles C4'-P-C4' energy: -67.338 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1076.556262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.556262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.095822 (E_RNA) where: Base-Base interactions energy: -821.125 where: short stacking energy: -310.488 Base-Backbone interact. energy: -1.478 local terms energy: -255.492493 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -58.118 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -64.985 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: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1030.472823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.472823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.974199 (E_RNA) where: Base-Base interactions energy: -750.591 where: short stacking energy: -296.405 Base-Backbone interact. energy: 0.487 local terms energy: -284.870417 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -63.032 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -46.828 tors. eta vs tors. theta energy: -68.000 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1003.873490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.873490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.045665 (E_RNA) where: Base-Base interactions energy: -751.939 where: short stacking energy: -281.540 Base-Backbone interact. energy: 1.868 local terms energy: -262.974776 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -52.971 flat angles C4'-P-C4' energy: -60.350 flat angles P-C4'-P energy: -34.942 tors. eta vs tors. theta energy: -64.586 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1296.597183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.597183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.834202 (E_RNA) where: Base-Base interactions energy: -929.585 where: short stacking energy: -376.204 Base-Backbone interact. energy: -0.751 local terms energy: -366.498217 where: bonds (distance) C4'-P energy: -65.451 bonds (distance) P-C4' energy: -74.823 flat angles C4'-P-C4' energy: -77.261 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -97.012 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1255.273625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.273625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.015095 (E_RNA) where: Base-Base interactions energy: -911.513 where: short stacking energy: -353.476 Base-Backbone interact. energy: 0.460 local terms energy: -344.961860 where: bonds (distance) C4'-P energy: -71.051 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -71.019 flat angles P-C4'-P energy: -41.564 tors. eta vs tors. theta energy: -95.197 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: 78 Temperature: 1.000000 Total energy: -1238.296945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.296945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.167226 (E_RNA) where: Base-Base interactions energy: -903.919 where: short stacking energy: -336.882 Base-Backbone interact. energy: -1.824 local terms energy: -333.423374 where: bonds (distance) C4'-P energy: -66.057 bonds (distance) P-C4' energy: -64.634 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -87.731 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: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1210.140741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.140741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.006462 (E_RNA) where: Base-Base interactions energy: -870.737 where: short stacking energy: -331.860 Base-Backbone interact. energy: -2.222 local terms energy: -338.047649 where: bonds (distance) C4'-P energy: -61.152 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -78.513 flat angles P-C4'-P energy: -44.646 tors. eta vs tors. theta energy: -87.210 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1173.810377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.810377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.033669 (E_RNA) where: Base-Base interactions energy: -874.112 where: short stacking energy: -327.046 Base-Backbone interact. energy: 1.972 local terms energy: -302.892994 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -64.707 flat angles P-C4'-P energy: -47.463 tors. eta vs tors. theta energy: -80.944 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1129.267006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.267006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.869219 (E_RNA) where: Base-Base interactions energy: -835.041 where: short stacking energy: -318.076 Base-Backbone interact. energy: -0.485 local terms energy: -294.342589 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -44.862 tors. eta vs tors. theta energy: -79.661 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1105.326376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.326376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.948168 (E_RNA) where: Base-Base interactions energy: -806.705 where: short stacking energy: -303.393 Base-Backbone interact. energy: -1.139 local terms energy: -299.104914 where: bonds (distance) C4'-P energy: -64.121 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -72.238 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: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1095.762802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.762802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.174899 (E_RNA) where: Base-Base interactions energy: -809.415 where: short stacking energy: -294.902 Base-Backbone interact. energy: -0.746 local terms energy: -287.014041 where: bonds (distance) C4'-P energy: -57.589 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -74.063 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -63.790 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1011.442748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.442748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.351655 (E_RNA) where: Base-Base interactions energy: -755.033 where: short stacking energy: -273.648 Base-Backbone interact. energy: -1.933 local terms energy: -267.386376 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -61.734 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -69.683 Dist. restrs. and SS energy: 12.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -987.076379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.076379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.991030 (E_RNA) where: Base-Base interactions energy: -731.087 where: short stacking energy: -271.195 Base-Backbone interact. energy: -0.561 local terms energy: -261.342866 where: bonds (distance) C4'-P energy: -58.252 bonds (distance) P-C4' energy: -57.445 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1297.069445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.069445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.992333 (E_RNA) where: Base-Base interactions energy: -946.542 where: short stacking energy: -361.336 Base-Backbone interact. energy: -1.565 local terms energy: -349.884802 where: bonds (distance) C4'-P energy: -69.177 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -79.715 flat angles P-C4'-P energy: -44.190 tors. eta vs tors. theta energy: -90.987 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: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1245.537055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.537055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.942987 (E_RNA) where: Base-Base interactions energy: -920.042 where: short stacking energy: -364.081 Base-Backbone interact. energy: 5.233 local terms energy: -331.133483 where: bonds (distance) C4'-P energy: -66.394 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -70.419 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -90.186 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: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1257.554539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.554539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.904369 (E_RNA) where: Base-Base interactions energy: -904.796 where: short stacking energy: -347.002 Base-Backbone interact. energy: -3.494 local terms energy: -349.614360 where: bonds (distance) C4'-P energy: -63.708 bonds (distance) P-C4' energy: -75.281 flat angles C4'-P-C4' energy: -73.808 flat angles P-C4'-P energy: -51.715 tors. eta vs tors. theta energy: -85.103 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1208.554155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.554155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.306513 (E_RNA) where: Base-Base interactions energy: -891.590 where: short stacking energy: -332.623 Base-Backbone interact. energy: -1.416 local terms energy: -316.300470 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -60.841 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -82.019 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: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1176.950111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.950111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.910375 (E_RNA) where: Base-Base interactions energy: -870.048 where: short stacking energy: -334.039 Base-Backbone interact. energy: 1.322 local terms energy: -309.184647 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -66.914 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -44.895 tors. eta vs tors. theta energy: -81.317 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: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1110.671715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.671715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.850729 (E_RNA) where: Base-Base interactions energy: -845.957 where: short stacking energy: -308.824 Base-Backbone interact. energy: -1.450 local terms energy: -268.444066 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1093.576492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.576492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.659313 (E_RNA) where: Base-Base interactions energy: -811.760 where: short stacking energy: -305.379 Base-Backbone interact. energy: -0.486 local terms energy: -282.412499 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -69.751 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1061.774799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.774799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.852334 (E_RNA) where: Base-Base interactions energy: -783.873 where: short stacking energy: -291.076 Base-Backbone interact. energy: 1.754 local terms energy: -281.733025 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -63.837 Dist. restrs. and SS energy: 2.078 (S_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: 79 Temperature: 1.300000 Total energy: -1033.287820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.287820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.564546 (E_RNA) where: Base-Base interactions energy: -773.165 where: short stacking energy: -279.953 Base-Backbone interact. energy: -0.401 local terms energy: -261.997885 where: bonds (distance) C4'-P energy: -62.690 bonds (distance) P-C4' energy: -67.349 flat angles C4'-P-C4' energy: -51.009 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -52.562 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -982.758449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.758449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.550856 (E_RNA) where: Base-Base interactions energy: -742.730 where: short stacking energy: -283.113 Base-Backbone interact. energy: -1.625 local terms energy: -247.195899 where: bonds (distance) C4'-P energy: -51.720 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1296.360316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.360316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.001035 (E_RNA) where: Base-Base interactions energy: -940.319 where: short stacking energy: -365.438 Base-Backbone interact. energy: -3.305 local terms energy: -353.377228 where: bonds (distance) C4'-P energy: -69.975 bonds (distance) P-C4' energy: -69.376 flat angles C4'-P-C4' energy: -74.611 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -89.400 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1269.012475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.012475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.396442 (E_RNA) where: Base-Base interactions energy: -923.239 where: short stacking energy: -374.526 Base-Backbone interact. energy: -2.211 local terms energy: -343.946580 where: bonds (distance) C4'-P energy: -65.232 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -75.256 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -94.250 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: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1222.336332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.336332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.919175 (E_RNA) where: Base-Base interactions energy: -898.010 where: short stacking energy: -330.599 Base-Backbone interact. energy: 0.747 local terms energy: -325.656380 where: bonds (distance) C4'-P energy: -68.381 bonds (distance) P-C4' energy: -71.118 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -80.182 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: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1195.974117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.974117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.417852 (E_RNA) where: Base-Base interactions energy: -874.373 where: short stacking energy: -320.115 Base-Backbone interact. energy: -1.865 local terms energy: -320.179821 where: bonds (distance) C4'-P energy: -55.120 bonds (distance) P-C4' energy: -58.922 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -82.560 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: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1157.654382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.285669 (E_RNA) where: Base-Base interactions energy: -849.097 where: short stacking energy: -325.752 Base-Backbone interact. energy: -1.723 local terms energy: -308.465701 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -64.243 flat angles C4'-P-C4' energy: -69.658 flat angles P-C4'-P energy: -39.452 tors. eta vs tors. theta energy: -80.465 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: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1190.348012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.348012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.139561 (E_RNA) where: Base-Base interactions energy: -865.672 where: short stacking energy: -338.109 Base-Backbone interact. energy: -1.407 local terms energy: -324.060855 where: bonds (distance) C4'-P energy: -57.650 bonds (distance) P-C4' energy: -65.531 flat angles C4'-P-C4' energy: -65.749 flat angles P-C4'-P energy: -49.330 tors. eta vs tors. theta energy: -85.801 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1093.130436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.130436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.397362 (E_RNA) where: Base-Base interactions energy: -804.955 where: short stacking energy: -296.110 Base-Backbone interact. energy: -1.708 local terms energy: -288.734079 where: bonds (distance) C4'-P energy: -51.037 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -64.148 flat angles P-C4'-P energy: -52.419 tors. eta vs tors. theta energy: -68.018 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1096.239380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.239380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.550628 (E_RNA) where: Base-Base interactions energy: -804.532 where: short stacking energy: -302.395 Base-Backbone interact. energy: -0.644 local terms energy: -293.374867 where: bonds (distance) C4'-P energy: -60.460 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -44.428 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -984.986244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.986244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.887989 (E_RNA) where: Base-Base interactions energy: -716.896 where: short stacking energy: -272.671 Base-Backbone interact. energy: 3.036 local terms energy: -279.027771 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -61.002 Dist. restrs. and SS energy: 7.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -974.327537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.327537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.835720 (E_RNA) where: Base-Base interactions energy: -726.663 where: short stacking energy: -270.812 Base-Backbone interact. energy: -0.354 local terms energy: -254.819369 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -59.368 Dist. restrs. and SS energy: 7.508 (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: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1301.314042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.314042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.449945 (E_RNA) where: Base-Base interactions energy: -942.091 where: short stacking energy: -358.461 Base-Backbone interact. energy: -1.829 local terms energy: -357.529537 where: bonds (distance) C4'-P energy: -68.486 bonds (distance) P-C4' energy: -66.866 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -56.761 tors. eta vs tors. theta energy: -90.909 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1255.628374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.628374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.256206 (E_RNA) where: Base-Base interactions energy: -918.312 where: short stacking energy: -346.597 Base-Backbone interact. energy: -4.099 local terms energy: -333.845138 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -68.580 flat angles C4'-P-C4' energy: -69.217 flat angles P-C4'-P energy: -54.365 tors. eta vs tors. theta energy: -81.174 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1223.722118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.722118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.294222 (E_RNA) where: Base-Base interactions energy: -895.727 where: short stacking energy: -351.778 Base-Backbone interact. energy: -1.496 local terms energy: -327.070802 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -68.041 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -87.269 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1197.297648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.297648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.702686 (E_RNA) where: Base-Base interactions energy: -899.285 where: short stacking energy: -342.187 Base-Backbone interact. energy: -4.213 local terms energy: -295.205237 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -59.302 flat angles C4'-P-C4' energy: -63.524 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -79.457 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1165.044291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.044291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.658392 (E_RNA) where: Base-Base interactions energy: -859.979 where: short stacking energy: -318.618 Base-Backbone interact. energy: -1.846 local terms energy: -304.833689 where: bonds (distance) C4'-P energy: -59.975 bonds (distance) P-C4' energy: -63.386 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -81.896 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: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1170.375051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.375051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.970246 (E_RNA) where: Base-Base interactions energy: -851.282 where: short stacking energy: -322.893 Base-Backbone interact. energy: 0.816 local terms energy: -320.504030 where: bonds (distance) C4'-P energy: -60.677 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -71.795 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -78.148 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: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1084.352955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.352955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.562392 (E_RNA) where: Base-Base interactions energy: -807.709 where: short stacking energy: -299.433 Base-Backbone interact. energy: -2.232 local terms energy: -277.621805 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -63.775 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 3.209 (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: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1083.524555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.524555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.435870 (E_RNA) where: Base-Base interactions energy: -785.362 where: short stacking energy: -294.032 Base-Backbone interact. energy: -2.694 local terms energy: -297.379996 where: bonds (distance) C4'-P energy: -54.569 bonds (distance) P-C4' energy: -76.189 flat angles C4'-P-C4' energy: -60.273 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -66.875 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -957.962922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.962922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.458604 (E_RNA) where: Base-Base interactions energy: -706.512 where: short stacking energy: -259.633 Base-Backbone interact. energy: -0.178 local terms energy: -255.768661 where: bonds (distance) C4'-P energy: -56.666 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -986.924313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.924313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.740285 (E_RNA) where: Base-Base interactions energy: -746.302 where: short stacking energy: -279.936 Base-Backbone interact. energy: -0.580 local terms energy: -245.859137 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1294.983569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.983569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.336879 (E_RNA) where: Base-Base interactions energy: -944.902 where: short stacking energy: -365.728 Base-Backbone interact. energy: -1.752 local terms energy: -348.683318 where: bonds (distance) C4'-P energy: -68.862 bonds (distance) P-C4' energy: -63.404 flat angles C4'-P-C4' energy: -73.931 flat angles P-C4'-P energy: -47.123 tors. eta vs tors. theta energy: -95.363 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: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1260.917485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.917485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.724036 (E_RNA) where: Base-Base interactions energy: -908.650 where: short stacking energy: -345.159 Base-Backbone interact. energy: -4.084 local terms energy: -348.990484 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -78.395 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -50.592 tors. eta vs tors. theta energy: -85.923 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: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1224.744942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.744942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.612382 (E_RNA) where: Base-Base interactions energy: -890.491 where: short stacking energy: -347.564 Base-Backbone interact. energy: 0.843 local terms energy: -335.963982 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -71.223 flat angles C4'-P-C4' energy: -73.541 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -85.719 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1200.914582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.914582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.632778 (E_RNA) where: Base-Base interactions energy: -885.003 where: short stacking energy: -342.211 Base-Backbone interact. energy: -1.483 local terms energy: -315.146549 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -67.146 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -82.933 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1206.157704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.157704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.818858 (E_RNA) where: Base-Base interactions energy: -883.411 where: short stacking energy: -343.585 Base-Backbone interact. energy: -1.109 local terms energy: -322.299109 where: bonds (distance) C4'-P energy: -60.992 bonds (distance) P-C4' energy: -56.857 flat angles C4'-P-C4' energy: -70.533 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -88.193 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1128.266798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.266798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.751302 (E_RNA) where: Base-Base interactions energy: -838.219 where: short stacking energy: -322.469 Base-Backbone interact. energy: 8.859 local terms energy: -299.391034 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -78.435 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1103.935810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.935810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.759560 (E_RNA) where: Base-Base interactions energy: -818.090 where: short stacking energy: -313.953 Base-Backbone interact. energy: -2.073 local terms energy: -285.596484 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -38.423 tors. eta vs tors. theta energy: -73.076 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: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1063.818110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.818110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.874321 (E_RNA) where: Base-Base interactions energy: -787.126 where: short stacking energy: -280.562 Base-Backbone interact. energy: -1.735 local terms energy: -277.013417 where: bonds (distance) C4'-P energy: -60.129 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -65.582 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -61.630 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1016.179316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.179316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.491890 (E_RNA) where: Base-Base interactions energy: -744.412 where: short stacking energy: -289.549 Base-Backbone interact. energy: -1.625 local terms energy: -278.455294 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -976.657550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.657550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.859957 (E_RNA) where: Base-Base interactions energy: -714.826 where: short stacking energy: -279.096 Base-Backbone interact. energy: -0.985 local terms energy: -268.048715 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1286.162176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.162176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.591679 (E_RNA) where: Base-Base interactions energy: -919.887 where: short stacking energy: -368.198 Base-Backbone interact. energy: -4.923 local terms energy: -361.781578 where: bonds (distance) C4'-P energy: -70.592 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -68.750 flat angles P-C4'-P energy: -60.354 tors. eta vs tors. theta energy: -92.648 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1244.685246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.685246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.131745 (E_RNA) where: Base-Base interactions energy: -915.837 where: short stacking energy: -358.211 Base-Backbone interact. energy: -1.810 local terms energy: -327.485236 where: bonds (distance) C4'-P energy: -59.391 bonds (distance) P-C4' energy: -68.247 flat angles C4'-P-C4' energy: -66.849 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -85.630 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1234.971665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.971665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.634595 (E_RNA) where: Base-Base interactions energy: -907.700 where: short stacking energy: -347.527 Base-Backbone interact. energy: -0.616 local terms energy: -327.318666 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -69.881 flat angles C4'-P-C4' energy: -67.390 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -77.007 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: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1217.449774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.449774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.880229 (E_RNA) where: Base-Base interactions energy: -893.367 where: short stacking energy: -345.631 Base-Backbone interact. energy: 2.617 local terms energy: -327.130530 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -67.584 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -87.478 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1178.449933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.449933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.384905 (E_RNA) where: Base-Base interactions energy: -869.629 where: short stacking energy: -324.730 Base-Backbone interact. energy: -1.778 local terms energy: -307.977494 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -63.441 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -78.492 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1133.738871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.738871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.958875 (E_RNA) where: Base-Base interactions energy: -820.114 where: short stacking energy: -313.764 Base-Backbone interact. energy: 1.391 local terms energy: -316.235836 where: bonds (distance) C4'-P energy: -61.757 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -84.633 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: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1096.724719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.724719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.001952 (E_RNA) where: Base-Base interactions energy: -808.991 where: short stacking energy: -294.400 Base-Backbone interact. energy: 0.417 local terms energy: -289.428138 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -65.144 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -75.013 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1041.810015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.810015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.952487 (E_RNA) where: Base-Base interactions energy: -788.202 where: short stacking energy: -289.580 Base-Backbone interact. energy: -3.523 local terms energy: -257.228362 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -72.856 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: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1004.013227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.013227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.731640 (E_RNA) where: Base-Base interactions energy: -735.561 where: short stacking energy: -273.535 Base-Backbone interact. energy: 1.104 local terms energy: -272.274629 where: bonds (distance) C4'-P energy: -60.427 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -36.163 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -964.569724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.569724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.387309 (E_RNA) where: Base-Base interactions energy: -716.200 where: short stacking energy: -261.003 Base-Backbone interact. energy: 2.361 local terms energy: -258.547584 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -60.115 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: 7.818 (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: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1314.143774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.143774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.425574 (E_RNA) where: Base-Base interactions energy: -939.636 where: short stacking energy: -378.579 Base-Backbone interact. energy: -2.686 local terms energy: -372.103452 where: bonds (distance) C4'-P energy: -64.212 bonds (distance) P-C4' energy: -76.760 flat angles C4'-P-C4' energy: -86.226 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -96.412 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1240.241928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.241928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.671117 (E_RNA) where: Base-Base interactions energy: -895.929 where: short stacking energy: -349.968 Base-Backbone interact. energy: -0.623 local terms energy: -345.119210 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -69.707 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -80.489 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1225.007705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.007705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.548812 (E_RNA) where: Base-Base interactions energy: -889.009 where: short stacking energy: -346.719 Base-Backbone interact. energy: -1.913 local terms energy: -334.626724 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -67.540 flat angles C4'-P-C4' energy: -74.486 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -81.087 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1223.367389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.367389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.467559 (E_RNA) where: Base-Base interactions energy: -874.548 where: short stacking energy: -336.126 Base-Backbone interact. energy: -0.829 local terms energy: -349.090679 where: bonds (distance) C4'-P energy: -64.224 bonds (distance) P-C4' energy: -67.237 flat angles C4'-P-C4' energy: -76.156 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -87.333 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: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1170.991442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.991442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.394807 (E_RNA) where: Base-Base interactions energy: -862.150 where: short stacking energy: -337.592 Base-Backbone interact. energy: -1.263 local terms energy: -308.982073 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -67.230 flat angles C4'-P-C4' energy: -75.618 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -73.850 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1163.668600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.668600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.014288 (E_RNA) where: Base-Base interactions energy: -854.714 where: short stacking energy: -325.579 Base-Backbone interact. energy: -1.104 local terms energy: -309.196115 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -73.089 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -76.762 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: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1092.559919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.559919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.962471 (E_RNA) where: Base-Base interactions energy: -813.878 where: short stacking energy: -297.953 Base-Backbone interact. energy: -1.624 local terms energy: -277.461292 where: bonds (distance) C4'-P energy: -57.476 bonds (distance) P-C4' energy: -64.976 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -64.522 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: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1038.957869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.957869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.735381 (E_RNA) where: Base-Base interactions energy: -744.274 where: short stacking energy: -286.108 Base-Backbone interact. energy: -2.869 local terms energy: -298.592324 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -72.386 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -944.614453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.614453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.723924 (E_RNA) where: Base-Base interactions energy: -713.206 where: short stacking energy: -267.801 Base-Backbone interact. energy: -0.282 local terms energy: -240.236062 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -63.236 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 9.109 (S_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: 84 Temperature: 1.350000 Total energy: -1007.608723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.608723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.578771 (E_RNA) where: Base-Base interactions energy: -750.349 where: short stacking energy: -294.267 Base-Backbone interact. energy: 0.146 local terms energy: -264.376088 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -68.676 Dist. restrs. and SS energy: 6.970 (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: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1295.467107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.467107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.915386 (E_RNA) where: Base-Base interactions energy: -926.551 where: short stacking energy: -353.311 Base-Backbone interact. energy: -2.030 local terms energy: -367.334010 where: bonds (distance) C4'-P energy: -74.089 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -81.352 flat angles P-C4'-P energy: -58.046 tors. eta vs tors. theta energy: -87.958 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: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1243.917639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.917639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.547252 (E_RNA) where: Base-Base interactions energy: -900.533 where: short stacking energy: -354.568 Base-Backbone interact. energy: -1.348 local terms energy: -342.666912 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -61.037 flat angles C4'-P-C4' energy: -73.224 flat angles P-C4'-P energy: -48.607 tors. eta vs tors. theta energy: -92.832 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1211.668877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.668877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.244334 (E_RNA) where: Base-Base interactions energy: -870.858 where: short stacking energy: -341.732 Base-Backbone interact. energy: -0.657 local terms energy: -340.729955 where: bonds (distance) C4'-P energy: -71.416 bonds (distance) P-C4' energy: -69.394 flat angles C4'-P-C4' energy: -73.539 flat angles P-C4'-P energy: -45.854 tors. eta vs tors. theta energy: -80.527 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1234.912065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.912065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.255345 (E_RNA) where: Base-Base interactions energy: -906.297 where: short stacking energy: -348.557 Base-Backbone interact. energy: -0.840 local terms energy: -329.118733 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -76.110 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -83.032 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: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1191.690374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.690374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.069755 (E_RNA) where: Base-Base interactions energy: -870.089 where: short stacking energy: -354.106 Base-Backbone interact. energy: -2.424 local terms energy: -320.556577 where: bonds (distance) C4'-P energy: -60.188 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -70.951 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -89.810 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1125.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.164635 (E_RNA) where: Base-Base interactions energy: -833.758 where: short stacking energy: -317.143 Base-Backbone interact. energy: 1.727 local terms energy: -294.133629 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -67.689 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -67.699 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1122.702712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.702712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.733029 (E_RNA) where: Base-Base interactions energy: -830.738 where: short stacking energy: -301.820 Base-Backbone interact. energy: -1.655 local terms energy: -292.340668 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -64.082 flat angles P-C4'-P energy: -44.756 tors. eta vs tors. theta energy: -67.046 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1047.271475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.271475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.637622 (E_RNA) where: Base-Base interactions energy: -793.853 where: short stacking energy: -305.662 Base-Backbone interact. energy: -0.135 local terms energy: -255.649558 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -42.727 tors. eta vs tors. theta energy: -74.194 Dist. restrs. and SS energy: 2.366 (S_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: 85 Temperature: 1.300000 Total energy: -973.328107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.328107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.065112 (E_RNA) where: Base-Base interactions energy: -726.436 where: short stacking energy: -276.594 Base-Backbone interact. energy: 1.463 local terms energy: -257.092320 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 8.737 (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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1006.149968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.149968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.268212 (E_RNA) where: Base-Base interactions energy: -752.458 where: short stacking energy: -284.979 Base-Backbone interact. energy: 0.026 local terms energy: -261.836048 where: bonds (distance) C4'-P energy: -56.574 bonds (distance) P-C4' energy: -46.502 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1276.157619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.157619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.811692 (E_RNA) where: Base-Base interactions energy: -925.463 where: short stacking energy: -364.983 Base-Backbone interact. energy: -1.699 local terms energy: -349.649809 where: bonds (distance) C4'-P energy: -72.859 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -70.981 flat angles P-C4'-P energy: -48.778 tors. eta vs tors. theta energy: -94.447 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1270.547802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.547802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.375209 (E_RNA) where: Base-Base interactions energy: -917.544 where: short stacking energy: -364.149 Base-Backbone interact. energy: -3.095 local terms energy: -350.736856 where: bonds (distance) C4'-P energy: -70.057 bonds (distance) P-C4' energy: -64.029 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -97.837 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1247.750363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.750363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.435221 (E_RNA) where: Base-Base interactions energy: -932.737 where: short stacking energy: -367.394 Base-Backbone interact. energy: -3.535 local terms energy: -312.163839 where: bonds (distance) C4'-P energy: -61.772 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -87.130 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: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1213.756698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.756698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.565525 (E_RNA) where: Base-Base interactions energy: -882.166 where: short stacking energy: -345.555 Base-Backbone interact. energy: -1.202 local terms energy: -331.197444 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -65.993 flat angles P-C4'-P energy: -49.037 tors. eta vs tors. theta energy: -84.268 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1189.027629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.027629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.946495 (E_RNA) where: Base-Base interactions energy: -855.202 where: short stacking energy: -326.054 Base-Backbone interact. energy: -1.050 local terms energy: -333.694313 where: bonds (distance) C4'-P energy: -60.030 bonds (distance) P-C4' energy: -66.071 flat angles C4'-P-C4' energy: -71.997 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -88.510 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: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1123.485998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.485998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.043732 (E_RNA) where: Base-Base interactions energy: -827.960 where: short stacking energy: -309.962 Base-Backbone interact. energy: -3.098 local terms energy: -293.985719 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -62.140 flat angles C4'-P-C4' energy: -63.909 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -72.760 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1086.693121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.693121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.954527 (E_RNA) where: Base-Base interactions energy: -762.863 where: short stacking energy: -302.608 Base-Backbone interact. energy: -1.303 local terms energy: -329.788965 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -69.513 flat angles C4'-P-C4' energy: -78.051 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -75.704 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1033.596891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.596891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.514497 (E_RNA) where: Base-Base interactions energy: -755.180 where: short stacking energy: -283.600 Base-Backbone interact. energy: -2.085 local terms energy: -283.249910 where: bonds (distance) C4'-P energy: -61.366 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -72.530 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1009.554879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.554879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.230782 (E_RNA) where: Base-Base interactions energy: -741.357 where: short stacking energy: -289.010 Base-Backbone interact. energy: -1.471 local terms energy: -276.402605 where: bonds (distance) C4'-P energy: -59.045 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -63.265 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 9.676 (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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -992.196513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.196513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.714351 (E_RNA) where: Base-Base interactions energy: -738.983 where: short stacking energy: -271.801 Base-Backbone interact. energy: -1.644 local terms energy: -257.087704 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1289.013283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.013283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.656717 (E_RNA) where: Base-Base interactions energy: -931.972 where: short stacking energy: -368.670 Base-Backbone interact. energy: -3.602 local terms energy: -354.082778 where: bonds (distance) C4'-P energy: -64.938 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -74.987 flat angles P-C4'-P energy: -60.005 tors. eta vs tors. theta energy: -90.417 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: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1259.264172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.264172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.698379 (E_RNA) where: Base-Base interactions energy: -927.641 where: short stacking energy: -352.900 Base-Backbone interact. energy: -0.368 local terms energy: -331.689115 where: bonds (distance) C4'-P energy: -71.735 bonds (distance) P-C4' energy: -63.772 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -75.140 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1230.024723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.024723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.791236 (E_RNA) where: Base-Base interactions energy: -897.832 where: short stacking energy: -344.692 Base-Backbone interact. energy: -1.861 local terms energy: -331.098665 where: bonds (distance) C4'-P energy: -65.153 bonds (distance) P-C4' energy: -68.754 flat angles C4'-P-C4' energy: -72.870 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -78.656 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1201.350582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.350582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.192190 (E_RNA) where: Base-Base interactions energy: -893.604 where: short stacking energy: -355.524 Base-Backbone interact. energy: -0.407 local terms energy: -308.181218 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -60.051 flat angles C4'-P-C4' energy: -66.749 flat angles P-C4'-P energy: -42.145 tors. eta vs tors. theta energy: -84.541 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: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1212.609555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.609555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.095666 (E_RNA) where: Base-Base interactions energy: -894.429 where: short stacking energy: -345.214 Base-Backbone interact. energy: -3.060 local terms energy: -315.606586 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -95.288 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: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1127.940635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.940635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.107593 (E_RNA) where: Base-Base interactions energy: -835.806 where: short stacking energy: -319.814 Base-Backbone interact. energy: -1.673 local terms energy: -291.628395 where: bonds (distance) C4'-P energy: -59.834 bonds (distance) P-C4' energy: -61.280 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -70.909 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: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1109.573004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.573004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.492494 (E_RNA) where: Base-Base interactions energy: -824.200 where: short stacking energy: -319.857 Base-Backbone interact. energy: -1.762 local terms energy: -286.530319 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -64.589 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -74.636 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1048.896462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.896462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.915666 (E_RNA) where: Base-Base interactions energy: -781.760 where: short stacking energy: -290.285 Base-Backbone interact. energy: -1.726 local terms energy: -271.430514 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -65.748 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -66.025 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1003.813435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.813435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.282055 (E_RNA) where: Base-Base interactions energy: -734.498 where: short stacking energy: -264.261 Base-Backbone interact. energy: -1.557 local terms energy: -279.227204 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 11.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -978.299103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.299103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.079165 (E_RNA) where: Base-Base interactions energy: -754.729 where: short stacking energy: -287.265 Base-Backbone interact. energy: -1.417 local terms energy: -228.933231 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1284.901424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.901424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.575259 (E_RNA) where: Base-Base interactions energy: -928.170 where: short stacking energy: -371.581 Base-Backbone interact. energy: -1.985 local terms energy: -355.419540 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -59.073 tors. eta vs tors. theta energy: -93.831 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1258.494967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.494967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.487308 (E_RNA) where: Base-Base interactions energy: -918.706 where: short stacking energy: -349.150 Base-Backbone interact. energy: -4.516 local terms energy: -336.265064 where: bonds (distance) C4'-P energy: -77.093 bonds (distance) P-C4' energy: -59.824 flat angles C4'-P-C4' energy: -77.354 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -78.778 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: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1232.380225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.380225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.123960 (E_RNA) where: Base-Base interactions energy: -893.798 where: short stacking energy: -344.568 Base-Backbone interact. energy: -2.096 local terms energy: -337.230283 where: bonds (distance) C4'-P energy: -66.935 bonds (distance) P-C4' energy: -62.228 flat angles C4'-P-C4' energy: -73.716 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -87.132 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: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1187.891267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.891267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.915324 (E_RNA) where: Base-Base interactions energy: -882.155 where: short stacking energy: -336.144 Base-Backbone interact. energy: -0.867 local terms energy: -305.893341 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -48.848 tors. eta vs tors. theta energy: -74.740 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: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1175.692888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.692888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.894641 (E_RNA) where: Base-Base interactions energy: -849.288 where: short stacking energy: -332.044 Base-Backbone interact. energy: -1.244 local terms energy: -326.363468 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -68.259 flat angles C4'-P-C4' energy: -75.672 flat angles P-C4'-P energy: -51.647 tors. eta vs tors. theta energy: -78.161 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: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1128.323534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.323534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.906998 (E_RNA) where: Base-Base interactions energy: -840.213 where: short stacking energy: -316.026 Base-Backbone interact. energy: 3.168 local terms energy: -292.861878 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -49.840 tors. eta vs tors. theta energy: -70.650 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1113.258438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.258438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.800077 (E_RNA) where: Base-Base interactions energy: -828.039 where: short stacking energy: -305.476 Base-Backbone interact. energy: 0.386 local terms energy: -289.146472 where: bonds (distance) C4'-P energy: -63.298 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -60.244 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1035.097222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.097222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.326774 (E_RNA) where: Base-Base interactions energy: -780.577 where: short stacking energy: -288.634 Base-Backbone interact. energy: -1.192 local terms energy: -258.557201 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1010.127245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.127245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.902665 (E_RNA) where: Base-Base interactions energy: -764.476 where: short stacking energy: -294.881 Base-Backbone interact. energy: 4.231 local terms energy: -262.658092 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -53.990 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -68.736 Dist. restrs. and SS energy: 12.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -981.325056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.325056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.193934 (E_RNA) where: Base-Base interactions energy: -735.233 where: short stacking energy: -280.689 Base-Backbone interact. energy: -2.344 local terms energy: -249.617059 where: bonds (distance) C4'-P energy: -52.295 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -59.741 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1287.203370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.203370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.733772 (E_RNA) where: Base-Base interactions energy: -932.221 where: short stacking energy: -367.425 Base-Backbone interact. energy: -0.616 local terms energy: -354.896770 where: bonds (distance) C4'-P energy: -63.384 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -79.748 flat angles P-C4'-P energy: -61.062 tors. eta vs tors. theta energy: -92.254 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1263.655955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.655955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.872095 (E_RNA) where: Base-Base interactions energy: -923.788 where: short stacking energy: -358.492 Base-Backbone interact. energy: -1.124 local terms energy: -338.960475 where: bonds (distance) C4'-P energy: -59.579 bonds (distance) P-C4' energy: -68.838 flat angles C4'-P-C4' energy: -72.181 flat angles P-C4'-P energy: -50.253 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1245.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.212185 (E_RNA) where: Base-Base interactions energy: -919.207 where: short stacking energy: -341.600 Base-Backbone interact. energy: -3.040 local terms energy: -323.965431 where: bonds (distance) C4'-P energy: -57.783 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -89.370 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1185.311007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.311007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.788766 (E_RNA) where: Base-Base interactions energy: -877.138 where: short stacking energy: -329.988 Base-Backbone interact. energy: -2.734 local terms energy: -305.917238 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -83.227 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1181.026842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.026842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.783740 (E_RNA) where: Base-Base interactions energy: -862.786 where: short stacking energy: -331.007 Base-Backbone interact. energy: -1.395 local terms energy: -317.602754 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -63.401 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -85.517 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1124.997744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.997744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.189397 (E_RNA) where: Base-Base interactions energy: -832.553 where: short stacking energy: -329.137 Base-Backbone interact. energy: 0.850 local terms energy: -295.486905 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -62.401 flat angles C4'-P-C4' energy: -60.336 flat angles P-C4'-P energy: -42.436 tors. eta vs tors. theta energy: -76.765 Dist. restrs. and SS energy: 2.192 (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: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1110.883468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.883468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.081867 (E_RNA) where: Base-Base interactions energy: -824.135 where: short stacking energy: -323.320 Base-Backbone interact. energy: -0.246 local terms energy: -287.700065 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -58.664 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -58.891 tors. eta vs tors. theta energy: -68.609 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1067.407076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.407076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.654003 (E_RNA) where: Base-Base interactions energy: -781.329 where: short stacking energy: -318.775 Base-Backbone interact. energy: -0.270 local terms energy: -289.055033 where: bonds (distance) C4'-P energy: -54.573 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -66.437 flat angles P-C4'-P energy: -46.496 tors. eta vs tors. theta energy: -65.001 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1010.504952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.504952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.494582 (E_RNA) where: Base-Base interactions energy: -759.028 where: short stacking energy: -273.503 Base-Backbone interact. energy: -0.330 local terms energy: -256.136750 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -58.675 Dist. restrs. and SS energy: 4.990 (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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -979.716179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.716179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.261756 (E_RNA) where: Base-Base interactions energy: -711.097 where: short stacking energy: -264.232 Base-Backbone interact. energy: 4.431 local terms energy: -282.595543 where: bonds (distance) C4'-P energy: -59.535 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -58.201 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 9.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1289.120002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.120002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.773616 (E_RNA) where: Base-Base interactions energy: -943.799 where: short stacking energy: -359.521 Base-Backbone interact. energy: -0.541 local terms energy: -345.433028 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -72.387 flat angles C4'-P-C4' energy: -72.572 flat angles P-C4'-P energy: -56.257 tors. eta vs tors. theta energy: -86.515 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1260.144584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.144584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.999872 (E_RNA) where: Base-Base interactions energy: -919.142 where: short stacking energy: -351.342 Base-Backbone interact. energy: -4.259 local terms energy: -337.598783 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -71.732 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -88.153 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: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1244.742112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.742112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.375802 (E_RNA) where: Base-Base interactions energy: -904.169 where: short stacking energy: -363.713 Base-Backbone interact. energy: -4.192 local terms energy: -337.014830 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -64.513 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -49.437 tors. eta vs tors. theta energy: -88.490 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: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1198.432669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.432669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.964119 (E_RNA) where: Base-Base interactions energy: -875.290 where: short stacking energy: -333.949 Base-Backbone interact. energy: -1.551 local terms energy: -322.123767 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -73.667 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -79.681 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1193.477380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.477380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.917370 (E_RNA) where: Base-Base interactions energy: -877.005 where: short stacking energy: -336.982 Base-Backbone interact. energy: -1.133 local terms energy: -316.778937 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -73.460 flat angles P-C4'-P energy: -45.661 tors. eta vs tors. theta energy: -83.886 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: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1114.675068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.675068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.066194 (E_RNA) where: Base-Base interactions energy: -810.656 where: short stacking energy: -311.385 Base-Backbone interact. energy: -3.744 local terms energy: -304.666286 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -75.340 flat angles P-C4'-P energy: -55.512 tors. eta vs tors. theta energy: -74.106 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1119.267279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.267279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.075915 (E_RNA) where: Base-Base interactions energy: -837.014 where: short stacking energy: -323.901 Base-Backbone interact. energy: 2.408 local terms energy: -285.469995 where: bonds (distance) C4'-P energy: -65.194 bonds (distance) P-C4' energy: -61.578 flat angles C4'-P-C4' energy: -55.550 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -82.493 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1070.334927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.334927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.394833 (E_RNA) where: Base-Base interactions energy: -789.325 where: short stacking energy: -286.406 Base-Backbone interact. energy: -0.145 local terms energy: -283.925787 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -62.441 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -71.460 Dist. restrs. and SS energy: 3.060 (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: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -985.375204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.375204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.979644 (E_RNA) where: Base-Base interactions energy: -735.701 where: short stacking energy: -274.275 Base-Backbone interact. energy: -0.874 local terms energy: -258.405403 where: bonds (distance) C4'-P energy: -51.807 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -57.462 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 9.604 (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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -972.061312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.061312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.310651 (E_RNA) where: Base-Base interactions energy: -721.332 where: short stacking energy: -266.943 Base-Backbone interact. energy: -0.369 local terms energy: -267.609802 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -38.823 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 17.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1281.394165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.394165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.203413 (E_RNA) where: Base-Base interactions energy: -933.397 where: short stacking energy: -358.110 Base-Backbone interact. energy: -2.204 local terms energy: -346.602250 where: bonds (distance) C4'-P energy: -64.877 bonds (distance) P-C4' energy: -66.315 flat angles C4'-P-C4' energy: -69.067 flat angles P-C4'-P energy: -55.487 tors. eta vs tors. theta energy: -90.857 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1269.164485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.164485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.807327 (E_RNA) where: Base-Base interactions energy: -936.641 where: short stacking energy: -357.479 Base-Backbone interact. energy: -2.945 local terms energy: -330.221729 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -70.433 flat angles P-C4'-P energy: -42.977 tors. eta vs tors. theta energy: -89.154 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1239.139573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.139573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.812740 (E_RNA) where: Base-Base interactions energy: -892.509 where: short stacking energy: -350.461 Base-Backbone interact. energy: -2.320 local terms energy: -350.983281 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -74.101 flat angles P-C4'-P energy: -58.199 tors. eta vs tors. theta energy: -93.908 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1212.504084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.504084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.969282 (E_RNA) where: Base-Base interactions energy: -889.130 where: short stacking energy: -343.422 Base-Backbone interact. energy: -4.872 local terms energy: -318.967563 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -65.821 flat angles C4'-P-C4' energy: -72.961 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -80.945 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1171.446176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.446176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.197120 (E_RNA) where: Base-Base interactions energy: -878.591 where: short stacking energy: -345.396 Base-Backbone interact. energy: 0.062 local terms energy: -293.668265 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -87.719 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1139.183991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.183991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.524512 (E_RNA) where: Base-Base interactions energy: -834.067 where: short stacking energy: -329.550 Base-Backbone interact. energy: -0.318 local terms energy: -306.139192 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -59.139 flat angles C4'-P-C4' energy: -68.031 flat angles P-C4'-P energy: -38.180 tors. eta vs tors. theta energy: -75.434 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1117.700270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.700270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.059142 (E_RNA) where: Base-Base interactions energy: -815.468 where: short stacking energy: -315.944 Base-Backbone interact. energy: -1.116 local terms energy: -305.475128 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -57.226 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -54.579 tors. eta vs tors. theta energy: -74.526 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1071.393570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.393570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.362135 (E_RNA) where: Base-Base interactions energy: -775.423 where: short stacking energy: -299.137 Base-Backbone interact. energy: 2.236 local terms energy: -300.175274 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -62.436 flat angles C4'-P-C4' energy: -65.841 flat angles P-C4'-P energy: -42.904 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -955.538937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.538937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.850109 (E_RNA) where: Base-Base interactions energy: -708.832 where: short stacking energy: -266.977 Base-Backbone interact. energy: -0.194 local terms energy: -258.824152 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -65.398 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -954.967749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.967749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.849379 (E_RNA) where: Base-Base interactions energy: -722.689 where: short stacking energy: -277.912 Base-Backbone interact. energy: -0.081 local terms energy: -241.079303 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 8.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1289.743824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.743824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.130396 (E_RNA) where: Base-Base interactions energy: -924.061 where: short stacking energy: -350.133 Base-Backbone interact. energy: -3.359 local terms energy: -362.710242 where: bonds (distance) C4'-P energy: -73.074 bonds (distance) P-C4' energy: -70.800 flat angles C4'-P-C4' energy: -79.445 flat angles P-C4'-P energy: -50.780 tors. eta vs tors. theta energy: -88.612 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1257.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.390689 (E_RNA) where: Base-Base interactions energy: -928.101 where: short stacking energy: -356.825 Base-Backbone interact. energy: -1.429 local terms energy: -328.860696 where: bonds (distance) C4'-P energy: -68.509 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -65.132 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -81.301 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1222.747325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.747325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.679652 (E_RNA) where: Base-Base interactions energy: -887.787 where: short stacking energy: -341.546 Base-Backbone interact. energy: -4.827 local terms energy: -331.065733 where: bonds (distance) C4'-P energy: -63.738 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -76.778 flat angles P-C4'-P energy: -50.637 tors. eta vs tors. theta energy: -85.250 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1199.033009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.033009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.250474 (E_RNA) where: Base-Base interactions energy: -883.922 where: short stacking energy: -348.802 Base-Backbone interact. energy: 0.117 local terms energy: -315.445055 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -60.014 flat angles C4'-P-C4' energy: -67.767 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -90.300 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1153.006988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.006988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.097701 (E_RNA) where: Base-Base interactions energy: -846.136 where: short stacking energy: -314.308 Base-Backbone interact. energy: -1.624 local terms energy: -306.338039 where: bonds (distance) C4'-P energy: -52.588 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -69.173 flat angles P-C4'-P energy: -46.925 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1131.161170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.161170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.780279 (E_RNA) where: Base-Base interactions energy: -845.098 where: short stacking energy: -309.242 Base-Backbone interact. energy: 0.330 local terms energy: -288.012363 where: bonds (distance) C4'-P energy: -44.765 bonds (distance) P-C4' energy: -61.309 flat angles C4'-P-C4' energy: -72.047 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -68.032 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: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1121.227558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.227558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.774888 (E_RNA) where: Base-Base interactions energy: -821.183 where: short stacking energy: -298.459 Base-Backbone interact. energy: 1.475 local terms energy: -302.067168 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -56.908 flat angles C4'-P-C4' energy: -71.265 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -79.100 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: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1077.610828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.610828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.101488 (E_RNA) where: Base-Base interactions energy: -813.965 where: short stacking energy: -313.096 Base-Backbone interact. energy: -1.015 local terms energy: -266.121979 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -64.510 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 3.491 (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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -942.964678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.964678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.244880 (E_RNA) where: Base-Base interactions energy: -696.478 where: short stacking energy: -251.110 Base-Backbone interact. energy: -2.028 local terms energy: -248.738477 where: bonds (distance) C4'-P energy: -63.676 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1015.537856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.537856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.449513 (E_RNA) where: Base-Base interactions energy: -748.681 where: short stacking energy: -282.155 Base-Backbone interact. energy: -2.607 local terms energy: -270.161042 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -55.599 flat angles P-C4'-P energy: -37.277 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1291.910166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.910166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.338516 (E_RNA) where: Base-Base interactions energy: -945.640 where: short stacking energy: -360.735 Base-Backbone interact. energy: -1.937 local terms energy: -344.760740 where: bonds (distance) C4'-P energy: -62.446 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -68.801 flat angles P-C4'-P energy: -58.898 tors. eta vs tors. theta energy: -91.637 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1252.968322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.968322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.541112 (E_RNA) where: Base-Base interactions energy: -934.268 where: short stacking energy: -359.544 Base-Backbone interact. energy: 0.755 local terms energy: -320.027369 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -61.695 flat angles C4'-P-C4' energy: -71.674 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -83.174 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: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1208.575657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.575657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.736937 (E_RNA) where: Base-Base interactions energy: -882.472 where: short stacking energy: -338.091 Base-Backbone interact. energy: 0.285 local terms energy: -327.550366 where: bonds (distance) C4'-P energy: -64.371 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -70.774 flat angles P-C4'-P energy: -53.302 tors. eta vs tors. theta energy: -80.218 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1176.690664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.690664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.239716 (E_RNA) where: Base-Base interactions energy: -866.734 where: short stacking energy: -332.357 Base-Backbone interact. energy: -1.161 local terms energy: -310.344401 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -62.887 flat angles C4'-P-C4' energy: -70.996 flat angles P-C4'-P energy: -38.349 tors. eta vs tors. theta energy: -78.399 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1177.943253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.943253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.761522 (E_RNA) where: Base-Base interactions energy: -857.508 where: short stacking energy: -336.095 Base-Backbone interact. energy: -2.154 local terms energy: -319.100248 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -71.208 flat angles C4'-P-C4' energy: -68.035 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -82.357 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1149.637545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.637545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.312434 (E_RNA) where: Base-Base interactions energy: -845.255 where: short stacking energy: -317.670 Base-Backbone interact. energy: 1.725 local terms energy: -307.782135 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -65.549 flat angles C4'-P-C4' energy: -68.032 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -81.634 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1107.925043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.925043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.204421 (E_RNA) where: Base-Base interactions energy: -813.969 where: short stacking energy: -303.150 Base-Backbone interact. energy: -1.130 local terms energy: -294.105457 where: bonds (distance) C4'-P energy: -59.364 bonds (distance) P-C4' energy: -62.120 flat angles C4'-P-C4' energy: -65.575 flat angles P-C4'-P energy: -40.866 tors. eta vs tors. theta energy: -66.180 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1063.408992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.408992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.192444 (E_RNA) where: Base-Base interactions energy: -792.167 where: short stacking energy: -295.569 Base-Backbone interact. energy: -0.954 local terms energy: -273.071009 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -58.589 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -58.138 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -994.936054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.936054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.923041 (E_RNA) where: Base-Base interactions energy: -745.780 where: short stacking energy: -283.891 Base-Backbone interact. energy: 0.122 local terms energy: -255.265471 where: bonds (distance) C4'-P energy: -52.431 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -53.951 Dist. restrs. and SS energy: 5.987 (S_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: 93 Temperature: 1.350000 Total energy: -972.905649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.905649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.413084 (E_RNA) where: Base-Base interactions energy: -724.074 where: short stacking energy: -274.381 Base-Backbone interact. energy: -0.260 local terms energy: -257.078539 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1313.372264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.372264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.837925 (E_RNA) where: Base-Base interactions energy: -934.672 where: short stacking energy: -355.920 Base-Backbone interact. energy: -3.440 local terms energy: -375.726621 where: bonds (distance) C4'-P energy: -68.835 bonds (distance) P-C4' energy: -76.664 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -93.001 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1259.587289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.587289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.894520 (E_RNA) where: Base-Base interactions energy: -944.799 where: short stacking energy: -365.994 Base-Backbone interact. energy: -2.801 local terms energy: -312.294919 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -52.674 flat angles C4'-P-C4' energy: -71.021 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -85.298 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: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1238.404598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.404598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.607196 (E_RNA) where: Base-Base interactions energy: -888.480 where: short stacking energy: -343.310 Base-Backbone interact. energy: -2.080 local terms energy: -349.047251 where: bonds (distance) C4'-P energy: -56.414 bonds (distance) P-C4' energy: -72.854 flat angles C4'-P-C4' energy: -76.291 flat angles P-C4'-P energy: -52.158 tors. eta vs tors. theta energy: -91.331 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: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1217.571790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.571790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.840680 (E_RNA) where: Base-Base interactions energy: -875.073 where: short stacking energy: -335.775 Base-Backbone interact. energy: -3.740 local terms energy: -339.027260 where: bonds (distance) C4'-P energy: -63.751 bonds (distance) P-C4' energy: -65.360 flat angles C4'-P-C4' energy: -73.462 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -87.257 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1172.472795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.472795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.113444 (E_RNA) where: Base-Base interactions energy: -841.502 where: short stacking energy: -328.997 Base-Backbone interact. energy: -2.297 local terms energy: -329.314885 where: bonds (distance) C4'-P energy: -63.937 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -75.228 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -79.582 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1132.494216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.494216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.297412 (E_RNA) where: Base-Base interactions energy: -830.605 where: short stacking energy: -305.601 Base-Backbone interact. energy: 0.373 local terms energy: -303.065410 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -48.652 tors. eta vs tors. theta energy: -71.872 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1118.908125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.908125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.488973 (E_RNA) where: Base-Base interactions energy: -827.789 where: short stacking energy: -308.328 Base-Backbone interact. energy: 5.291 local terms energy: -296.990487 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -60.851 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -78.440 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1052.840733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.840733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.437585 (E_RNA) where: Base-Base interactions energy: -804.254 where: short stacking energy: -304.489 Base-Backbone interact. energy: 0.289 local terms energy: -252.472682 where: bonds (distance) C4'-P energy: -55.041 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -63.115 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -975.215019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.215019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.987202 (E_RNA) where: Base-Base interactions energy: -718.343 where: short stacking energy: -278.926 Base-Backbone interact. energy: -2.362 local terms energy: -263.281958 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -64.808 Dist. restrs. and SS energy: 8.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1005.488529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.488529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.042244 (E_RNA) where: Base-Base interactions energy: -750.084 where: short stacking energy: -285.223 Base-Backbone interact. energy: -1.957 local terms energy: -260.001136 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 6.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1292.611020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.611020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.853552 (E_RNA) where: Base-Base interactions energy: -931.774 where: short stacking energy: -362.396 Base-Backbone interact. energy: -2.166 local terms energy: -358.913072 where: bonds (distance) C4'-P energy: -68.352 bonds (distance) P-C4' energy: -73.462 flat angles C4'-P-C4' energy: -75.270 flat angles P-C4'-P energy: -54.781 tors. eta vs tors. theta energy: -87.048 Dist. restrs. and SS energy: 0.243 (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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1278.503727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.503727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.231716 (E_RNA) where: Base-Base interactions energy: -933.286 where: short stacking energy: -356.133 Base-Backbone interact. energy: -1.847 local terms energy: -344.099098 where: bonds (distance) C4'-P energy: -72.594 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -76.472 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -84.920 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1214.508753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.508753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.302667 (E_RNA) where: Base-Base interactions energy: -878.522 where: short stacking energy: -341.532 Base-Backbone interact. energy: -0.461 local terms energy: -336.319745 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -71.328 flat angles C4'-P-C4' energy: -68.781 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -89.578 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: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1206.899112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.899112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.263608 (E_RNA) where: Base-Base interactions energy: -876.500 where: short stacking energy: -319.681 Base-Backbone interact. energy: -3.498 local terms energy: -328.266032 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -48.938 tors. eta vs tors. theta energy: -83.596 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1145.805961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.805961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.780697 (E_RNA) where: Base-Base interactions energy: -848.012 where: short stacking energy: -313.984 Base-Backbone interact. energy: -0.106 local terms energy: -298.662446 where: bonds (distance) C4'-P energy: -56.654 bonds (distance) P-C4' energy: -66.409 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -45.518 tors. eta vs tors. theta energy: -73.519 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1126.815730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.815730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.593053 (E_RNA) where: Base-Base interactions energy: -824.126 where: short stacking energy: -314.582 Base-Backbone interact. energy: 1.224 local terms energy: -304.691042 where: bonds (distance) C4'-P energy: -51.921 bonds (distance) P-C4' energy: -65.517 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -77.154 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1109.297371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.297371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.313632 (E_RNA) where: Base-Base interactions energy: -810.754 where: short stacking energy: -304.250 Base-Backbone interact. energy: -1.379 local terms energy: -298.180779 where: bonds (distance) C4'-P energy: -56.856 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -75.609 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -69.156 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: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1004.443654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.443654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.807718 (E_RNA) where: Base-Base interactions energy: -740.974 where: short stacking energy: -293.325 Base-Backbone interact. energy: 0.636 local terms energy: -275.469024 where: bonds (distance) C4'-P energy: -50.711 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -66.381 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 11.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1056.698083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.698083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.366480 (E_RNA) where: Base-Base interactions energy: -774.965 where: short stacking energy: -294.027 Base-Backbone interact. energy: 3.664 local terms energy: -289.065396 where: bonds (distance) C4'-P energy: -50.467 bonds (distance) P-C4' energy: -63.761 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -49.092 tors. eta vs tors. theta energy: -63.791 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: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -988.284632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.284632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.127160 (E_RNA) where: Base-Base interactions energy: -716.488 where: short stacking energy: -270.613 Base-Backbone interact. energy: -1.386 local terms energy: -276.252624 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -66.888 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1289.594549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.594549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.336838 (E_RNA) where: Base-Base interactions energy: -933.643 where: short stacking energy: -367.446 Base-Backbone interact. energy: -1.697 local terms energy: -354.997015 where: bonds (distance) C4'-P energy: -74.862 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -77.994 flat angles P-C4'-P energy: -51.254 tors. eta vs tors. theta energy: -88.934 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1250.102042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.102042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.746647 (E_RNA) where: Base-Base interactions energy: -927.524 where: short stacking energy: -341.057 Base-Backbone interact. energy: -4.955 local terms energy: -318.268101 where: bonds (distance) C4'-P energy: -63.724 bonds (distance) P-C4' energy: -61.200 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -48.540 tors. eta vs tors. theta energy: -81.388 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: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1204.077262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.077262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.169547 (E_RNA) where: Base-Base interactions energy: -877.985 where: short stacking energy: -337.264 Base-Backbone interact. energy: 0.603 local terms energy: -327.787118 where: bonds (distance) C4'-P energy: -54.295 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -74.670 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -79.448 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1194.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.161392 (E_RNA) where: Base-Base interactions energy: -864.916 where: short stacking energy: -326.301 Base-Backbone interact. energy: 3.165 local terms energy: -333.410553 where: bonds (distance) C4'-P energy: -64.349 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -78.379 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1168.229525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.229525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.165493 (E_RNA) where: Base-Base interactions energy: -848.716 where: short stacking energy: -323.159 Base-Backbone interact. energy: -0.368 local terms energy: -322.080996 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -70.083 flat angles P-C4'-P energy: -48.572 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: 2.936 (S_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: 96 Temperature: 1.150000 Total energy: -1162.342783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.342783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.338195 (E_RNA) where: Base-Base interactions energy: -849.308 where: short stacking energy: -315.164 Base-Backbone interact. energy: -2.578 local terms energy: -311.452431 where: bonds (distance) C4'-P energy: -59.161 bonds (distance) P-C4' energy: -62.105 flat angles C4'-P-C4' energy: -70.679 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -80.284 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1112.268413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.268413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.207916 (E_RNA) where: Base-Base interactions energy: -829.695 where: short stacking energy: -314.990 Base-Backbone interact. energy: -2.337 local terms energy: -284.176432 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -73.159 Dist. restrs. and SS energy: 3.940 (S_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: 96 Temperature: 1.250000 Total energy: -1019.636435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.636435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.193404 (E_RNA) where: Base-Base interactions energy: -755.037 where: short stacking energy: -279.610 Base-Backbone interact. energy: 2.549 local terms energy: -280.704704 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -67.266 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 13.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1015.821624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.821624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.498006 (E_RNA) where: Base-Base interactions energy: -768.911 where: short stacking energy: -288.697 Base-Backbone interact. energy: 0.219 local terms energy: -251.805687 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -66.610 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -965.096304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.096304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.548215 (E_RNA) where: Base-Base interactions energy: -707.169 where: short stacking energy: -263.755 Base-Backbone interact. energy: -2.879 local terms energy: -261.500727 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -69.224 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -65.073 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1280.918618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.918618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.242995 (E_RNA) where: Base-Base interactions energy: -924.034 where: short stacking energy: -350.208 Base-Backbone interact. energy: -3.094 local terms energy: -354.114875 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -71.701 flat angles C4'-P-C4' energy: -77.243 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -88.283 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1257.658669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.658669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.314394 (E_RNA) where: Base-Base interactions energy: -897.237 where: short stacking energy: -345.347 Base-Backbone interact. energy: -0.197 local terms energy: -360.880397 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -82.994 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -85.409 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1250.012821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.012821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.939237 (E_RNA) where: Base-Base interactions energy: -924.465 where: short stacking energy: -343.234 Base-Backbone interact. energy: -2.092 local terms energy: -324.382225 where: bonds (distance) C4'-P energy: -62.378 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -69.156 flat angles P-C4'-P energy: -46.005 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1193.247609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.247609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.076724 (E_RNA) where: Base-Base interactions energy: -876.955 where: short stacking energy: -329.817 Base-Backbone interact. energy: 2.895 local terms energy: -320.016499 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -72.016 flat angles C4'-P-C4' energy: -70.268 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -86.701 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1173.895011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.895011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.426271 (E_RNA) where: Base-Base interactions energy: -860.668 where: short stacking energy: -322.335 Base-Backbone interact. energy: -0.188 local terms energy: -314.570668 where: bonds (distance) C4'-P energy: -53.330 bonds (distance) P-C4' energy: -71.166 flat angles C4'-P-C4' energy: -71.120 flat angles P-C4'-P energy: -46.574 tors. eta vs tors. theta energy: -72.381 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: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1151.224117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.224117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.011453 (E_RNA) where: Base-Base interactions energy: -845.900 where: short stacking energy: -324.402 Base-Backbone interact. energy: 2.829 local terms energy: -308.939703 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -60.059 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -44.025 tors. eta vs tors. theta energy: -80.910 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1141.722786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.722786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.757736 (E_RNA) where: Base-Base interactions energy: -851.161 where: short stacking energy: -327.507 Base-Backbone interact. energy: 4.490 local terms energy: -296.085841 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -69.339 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -83.399 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1008.787507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.787507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.038065 (E_RNA) where: Base-Base interactions energy: -718.283 where: short stacking energy: -284.619 Base-Backbone interact. energy: 1.009 local terms energy: -295.764385 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -72.004 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1021.437066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.437066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.171576 (E_RNA) where: Base-Base interactions energy: -760.197 where: short stacking energy: -285.010 Base-Backbone interact. energy: -0.543 local terms energy: -263.431026 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -971.051779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.051779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.298623 (E_RNA) where: Base-Base interactions energy: -719.686 where: short stacking energy: -261.905 Base-Backbone interact. energy: 2.123 local terms energy: -257.735535 where: bonds (distance) C4'-P energy: -61.088 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -40.180 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1303.648010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.648010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.221661 (E_RNA) where: Base-Base interactions energy: -949.798 where: short stacking energy: -366.171 Base-Backbone interact. energy: -2.152 local terms energy: -352.272569 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -69.414 flat angles C4'-P-C4' energy: -67.750 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -101.126 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1256.548304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.548304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.818624 (E_RNA) where: Base-Base interactions energy: -910.437 where: short stacking energy: -344.341 Base-Backbone interact. energy: 0.534 local terms energy: -347.915330 where: bonds (distance) C4'-P energy: -64.959 bonds (distance) P-C4' energy: -69.745 flat angles C4'-P-C4' energy: -75.442 flat angles P-C4'-P energy: -56.891 tors. eta vs tors. theta energy: -80.877 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1240.038627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.038627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.937239 (E_RNA) where: Base-Base interactions energy: -905.401 where: short stacking energy: -353.165 Base-Backbone interact. energy: -2.763 local terms energy: -332.773077 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -79.387 flat angles P-C4'-P energy: -47.282 tors. eta vs tors. theta energy: -82.699 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1187.335155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.335155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.437372 (E_RNA) where: Base-Base interactions energy: -871.655 where: short stacking energy: -336.160 Base-Backbone interact. energy: 0.412 local terms energy: -317.194130 where: bonds (distance) C4'-P energy: -71.512 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -68.458 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -80.695 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: 98 Temperature: 1.100000 Total energy: -1178.490153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.490153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.862017 (E_RNA) where: Base-Base interactions energy: -858.596 where: short stacking energy: -332.334 Base-Backbone interact. energy: 1.461 local terms energy: -321.726430 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -63.419 flat angles C4'-P-C4' energy: -72.021 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -81.768 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: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1146.579033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.579033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.640249 (E_RNA) where: Base-Base interactions energy: -834.239 where: short stacking energy: -322.356 Base-Backbone interact. energy: -2.125 local terms energy: -311.276613 where: bonds (distance) C4'-P energy: -62.547 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -66.867 flat angles P-C4'-P energy: -53.111 tors. eta vs tors. theta energy: -76.233 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: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1149.069721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.069721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.841314 (E_RNA) where: Base-Base interactions energy: -822.274 where: short stacking energy: -310.976 Base-Backbone interact. energy: 0.513 local terms energy: -328.080255 where: bonds (distance) C4'-P energy: -72.056 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -73.317 flat angles P-C4'-P energy: -51.634 tors. eta vs tors. theta energy: -74.382 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1021.350946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.350946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.808996 (E_RNA) where: Base-Base interactions energy: -775.353 where: short stacking energy: -304.171 Base-Backbone interact. energy: 8.892 local terms energy: -259.347625 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -988.166640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.166640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.675477 (E_RNA) where: Base-Base interactions energy: -734.155 where: short stacking energy: -275.952 Base-Backbone interact. energy: -2.066 local terms energy: -256.454902 where: bonds (distance) C4'-P energy: -59.202 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -42.366 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1030.479074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.479074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.742067 (E_RNA) where: Base-Base interactions energy: -771.123 where: short stacking energy: -273.883 Base-Backbone interact. energy: 0.838 local terms energy: -262.457648 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: 2.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1297.511595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.511595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.355559 (E_RNA) where: Base-Base interactions energy: -945.739 where: short stacking energy: -366.932 Base-Backbone interact. energy: -1.745 local terms energy: -350.870967 where: bonds (distance) C4'-P energy: -65.918 bonds (distance) P-C4' energy: -61.608 flat angles C4'-P-C4' energy: -73.559 flat angles P-C4'-P energy: -53.950 tors. eta vs tors. theta energy: -95.835 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1255.269814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.269814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.832326 (E_RNA) where: Base-Base interactions energy: -928.198 where: short stacking energy: -358.115 Base-Backbone interact. energy: 0.924 local terms energy: -328.558147 where: bonds (distance) C4'-P energy: -60.294 bonds (distance) P-C4' energy: -65.258 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -50.790 tors. eta vs tors. theta energy: -82.257 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1230.021350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.021350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.949178 (E_RNA) where: Base-Base interactions energy: -885.858 where: short stacking energy: -338.874 Base-Backbone interact. energy: -0.148 local terms energy: -344.943578 where: bonds (distance) C4'-P energy: -68.109 bonds (distance) P-C4' energy: -68.506 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -94.243 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1192.233438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.233438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.382388 (E_RNA) where: Base-Base interactions energy: -851.007 where: short stacking energy: -338.449 Base-Backbone interact. energy: -3.058 local terms energy: -339.317558 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -70.729 flat angles C4'-P-C4' energy: -66.707 flat angles P-C4'-P energy: -45.596 tors. eta vs tors. theta energy: -94.202 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: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1178.187564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.187564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.341841 (E_RNA) where: Base-Base interactions energy: -861.696 where: short stacking energy: -337.617 Base-Backbone interact. energy: -1.079 local terms energy: -316.566340 where: bonds (distance) C4'-P energy: -57.829 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -71.514 flat angles P-C4'-P energy: -41.779 tors. eta vs tors. theta energy: -83.344 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1147.126671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.126671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.053968 (E_RNA) where: Base-Base interactions energy: -862.353 where: short stacking energy: -322.837 Base-Backbone interact. energy: -3.630 local terms energy: -282.070701 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -68.873 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -72.096 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1122.036706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.036706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.556581 (E_RNA) where: Base-Base interactions energy: -823.368 where: short stacking energy: -306.890 Base-Backbone interact. energy: -1.417 local terms energy: -298.771538 where: bonds (distance) C4'-P energy: -58.871 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1027.518427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.518427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.943904 (E_RNA) where: Base-Base interactions energy: -766.360 where: short stacking energy: -294.614 Base-Backbone interact. energy: -1.631 local terms energy: -266.953586 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -65.855 flat angles P-C4'-P energy: -41.234 tors. eta vs tors. theta energy: -60.627 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1019.404164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.404164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.906397 (E_RNA) where: Base-Base interactions energy: -732.102 where: short stacking energy: -283.151 Base-Backbone interact. energy: -0.249 local terms energy: -289.555012 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -60.209 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -67.489 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: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1049.663260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.663260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.146757 (E_RNA) where: Base-Base interactions energy: -794.111 where: short stacking energy: -298.723 Base-Backbone interact. energy: -0.672 local terms energy: -256.364503 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -53.235 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -66.674 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1291.690663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.690663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.988737 (E_RNA) where: Base-Base interactions energy: -930.161 where: short stacking energy: -376.699 Base-Backbone interact. energy: -2.418 local terms energy: -359.409788 where: bonds (distance) C4'-P energy: -65.887 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -80.580 flat angles P-C4'-P energy: -56.251 tors. eta vs tors. theta energy: -94.445 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1259.161161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.161161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.261882 (E_RNA) where: Base-Base interactions energy: -904.218 where: short stacking energy: -346.383 Base-Backbone interact. energy: -4.537 local terms energy: -351.506519 where: bonds (distance) C4'-P energy: -66.292 bonds (distance) P-C4' energy: -73.412 flat angles C4'-P-C4' energy: -81.654 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -82.078 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1214.482873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.482873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.847831 (E_RNA) where: Base-Base interactions energy: -871.889 where: short stacking energy: -338.772 Base-Backbone interact. energy: -1.455 local terms energy: -343.503830 where: bonds (distance) C4'-P energy: -62.909 bonds (distance) P-C4' energy: -72.283 flat angles C4'-P-C4' energy: -73.167 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -87.064 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1199.661665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.661665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.784004 (E_RNA) where: Base-Base interactions energy: -869.784 where: short stacking energy: -330.026 Base-Backbone interact. energy: -1.439 local terms energy: -329.561391 where: bonds (distance) C4'-P energy: -70.286 bonds (distance) P-C4' energy: -64.807 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -86.145 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: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1177.342730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.342730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.764514 (E_RNA) where: Base-Base interactions energy: -843.806 where: short stacking energy: -332.991 Base-Backbone interact. energy: 1.264 local terms energy: -336.222555 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -66.682 flat angles C4'-P-C4' energy: -71.975 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -85.658 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1148.827566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.827566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.786497 (E_RNA) where: Base-Base interactions energy: -843.151 where: short stacking energy: -318.554 Base-Backbone interact. energy: 0.184 local terms energy: -306.819175 where: bonds (distance) C4'-P energy: -65.429 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -64.580 flat angles P-C4'-P energy: -43.671 tors. eta vs tors. theta energy: -69.222 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1127.771910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.771910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.197283 (E_RNA) where: Base-Base interactions energy: -824.202 where: short stacking energy: -315.664 Base-Backbone interact. energy: -1.371 local terms energy: -303.623755 where: bonds (distance) C4'-P energy: -61.435 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -45.922 tors. eta vs tors. theta energy: -76.028 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: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1036.549886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.549886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.355580 (E_RNA) where: Base-Base interactions energy: -752.756 where: short stacking energy: -289.471 Base-Backbone interact. energy: 2.019 local terms energy: -294.618929 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -68.520 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1046.840150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.840150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.347664 (E_RNA) where: Base-Base interactions energy: -767.365 where: short stacking energy: -281.601 Base-Backbone interact. energy: -3.651 local terms energy: -277.331584 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -65.378 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -977.161695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.161695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.006619 (E_RNA) where: Base-Base interactions energy: -719.052 where: short stacking energy: -268.380 Base-Backbone interact. energy: -0.429 local terms energy: -260.525949 where: bonds (distance) C4'-P energy: -57.098 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -57.731 Dist. restrs. and SS energy: 2.845 (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: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1296.968931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.968931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.098767 (E_RNA) where: Base-Base interactions energy: -943.511 where: short stacking energy: -364.965 Base-Backbone interact. energy: -2.988 local terms energy: -350.599175 where: bonds (distance) C4'-P energy: -58.662 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -77.330 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -92.175 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1266.705886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.705886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.837191 (E_RNA) where: Base-Base interactions energy: -926.095 where: short stacking energy: -359.812 Base-Backbone interact. energy: -4.292 local terms energy: -341.450147 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -75.020 flat angles P-C4'-P energy: -50.582 tors. eta vs tors. theta energy: -88.960 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1231.202499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.202499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.544691 (E_RNA) where: Base-Base interactions energy: -909.129 where: short stacking energy: -344.370 Base-Backbone interact. energy: -4.531 local terms energy: -317.884596 where: bonds (distance) C4'-P energy: -56.761 bonds (distance) P-C4' energy: -60.281 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -47.312 tors. eta vs tors. theta energy: -82.593 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1202.139141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.139141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.815331 (E_RNA) where: Base-Base interactions energy: -860.426 where: short stacking energy: -340.091 Base-Backbone interact. energy: -2.195 local terms energy: -341.194017 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -70.187 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -55.034 tors. eta vs tors. theta energy: -87.396 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1178.101004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.101004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.464869 (E_RNA) where: Base-Base interactions energy: -849.743 where: short stacking energy: -319.226 Base-Backbone interact. energy: -0.316 local terms energy: -329.406452 where: bonds (distance) C4'-P energy: -60.432 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -70.604 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -87.409 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1144.859244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.859244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.671524 (E_RNA) where: Base-Base interactions energy: -834.143 where: short stacking energy: -318.089 Base-Backbone interact. energy: -1.445 local terms energy: -310.083828 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -76.439 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -76.745 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: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1122.761919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.761919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.317631 (E_RNA) where: Base-Base interactions energy: -823.814 where: short stacking energy: -299.867 Base-Backbone interact. energy: 0.866 local terms energy: -300.369682 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -60.533 flat angles C4'-P-C4' energy: -67.483 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -68.653 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1027.858477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.858477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.818074 (E_RNA) where: Base-Base interactions energy: -744.911 where: short stacking energy: -283.718 Base-Backbone interact. energy: 5.495 local terms energy: -293.402083 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -60.113 flat angles C4'-P-C4' energy: -75.136 flat angles P-C4'-P energy: -47.623 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1045.098574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.098574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.213136 (E_RNA) where: Base-Base interactions energy: -775.023 where: short stacking energy: -277.900 Base-Backbone interact. energy: 1.186 local terms energy: -274.376330 where: bonds (distance) C4'-P energy: -55.894 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -61.943 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -57.876 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -976.209466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.209466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.226118 (E_RNA) where: Base-Base interactions energy: -726.887 where: short stacking energy: -278.953 Base-Backbone interact. energy: -1.463 local terms energy: -255.876187 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -71.100 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1290.882610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.882610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.716902 (E_RNA) where: Base-Base interactions energy: -920.884 where: short stacking energy: -368.663 Base-Backbone interact. energy: -4.385 local terms energy: -366.448049 where: bonds (distance) C4'-P energy: -73.142 bonds (distance) P-C4' energy: -68.702 flat angles C4'-P-C4' energy: -77.131 flat angles P-C4'-P energy: -50.975 tors. eta vs tors. theta energy: -96.498 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1251.447769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.447769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.837703 (E_RNA) where: Base-Base interactions energy: -920.122 where: short stacking energy: -360.758 Base-Backbone interact. energy: -1.708 local terms energy: -336.008239 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -77.187 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -87.107 Dist. restrs. and SS energy: 6.390 (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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1235.377328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.377328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.835113 (E_RNA) where: Base-Base interactions energy: -900.555 where: short stacking energy: -346.294 Base-Backbone interact. energy: -0.567 local terms energy: -334.713582 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -67.778 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -47.549 tors. eta vs tors. theta energy: -83.532 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: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1210.402525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.402525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.311190 (E_RNA) where: Base-Base interactions energy: -864.020 where: short stacking energy: -333.230 Base-Backbone interact. energy: -0.948 local terms energy: -346.343891 where: bonds (distance) C4'-P energy: -69.731 bonds (distance) P-C4' energy: -68.475 flat angles C4'-P-C4' energy: -75.738 flat angles P-C4'-P energy: -50.737 tors. eta vs tors. theta energy: -81.663 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: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1179.192361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.192361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.722787 (E_RNA) where: Base-Base interactions energy: -866.396 where: short stacking energy: -328.424 Base-Backbone interact. energy: -0.917 local terms energy: -312.410058 where: bonds (distance) C4'-P energy: -63.602 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -56.259 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -85.991 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: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1141.255502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.255502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.096029 (E_RNA) where: Base-Base interactions energy: -834.014 where: short stacking energy: -311.043 Base-Backbone interact. energy: 0.235 local terms energy: -308.316479 where: bonds (distance) C4'-P energy: -62.697 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -45.055 tors. eta vs tors. theta energy: -73.072 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1149.653732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.653732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.059519 (E_RNA) where: Base-Base interactions energy: -842.346 where: short stacking energy: -331.269 Base-Backbone interact. energy: 1.379 local terms energy: -310.092636 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -66.682 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -74.919 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1044.389480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.389480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.557359 (E_RNA) where: Base-Base interactions energy: -788.752 where: short stacking energy: -289.622 Base-Backbone interact. energy: -1.741 local terms energy: -260.064233 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 6.168 (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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1052.435738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.435738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.636243 (E_RNA) where: Base-Base interactions energy: -793.573 where: short stacking energy: -297.150 Base-Backbone interact. energy: -0.575 local terms energy: -259.487978 where: bonds (distance) C4'-P energy: -60.148 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -66.652 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1031.087913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.087913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.422134 (E_RNA) where: Base-Base interactions energy: -752.831 where: short stacking energy: -284.049 Base-Backbone interact. energy: 0.668 local terms energy: -280.258569 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -53.003 flat angles C4'-P-C4' energy: -67.824 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -65.796 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: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1299.421819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.421819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.936539 (E_RNA) where: Base-Base interactions energy: -944.241 where: short stacking energy: -381.874 Base-Backbone interact. energy: 0.291 local terms energy: -355.987038 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -69.844 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -100.593 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: 103 Temperature: 0.950000 Total energy: -1256.068927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.068927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.005121 (E_RNA) where: Base-Base interactions energy: -906.122 where: short stacking energy: -348.149 Base-Backbone interact. energy: -6.999 local terms energy: -343.884640 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -75.400 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -88.635 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1248.514636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.514636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.245406 (E_RNA) where: Base-Base interactions energy: -917.995 where: short stacking energy: -354.984 Base-Backbone interact. energy: -2.845 local terms energy: -328.405429 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -68.345 flat angles C4'-P-C4' energy: -71.347 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -87.626 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: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1225.731188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.731188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.947834 (E_RNA) where: Base-Base interactions energy: -882.126 where: short stacking energy: -338.115 Base-Backbone interact. energy: -1.519 local terms energy: -342.303191 where: bonds (distance) C4'-P energy: -62.123 bonds (distance) P-C4' energy: -67.160 flat angles C4'-P-C4' energy: -77.055 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -89.556 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1190.692329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.692329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.313264 (E_RNA) where: Base-Base interactions energy: -885.593 where: short stacking energy: -356.766 Base-Backbone interact. energy: 2.141 local terms energy: -308.861299 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -57.381 flat angles C4'-P-C4' energy: -68.026 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -91.512 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1165.532389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.532389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.208792 (E_RNA) where: Base-Base interactions energy: -856.213 where: short stacking energy: -321.696 Base-Backbone interact. energy: -2.882 local terms energy: -307.113057 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -64.272 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -43.122 tors. eta vs tors. theta energy: -79.990 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1138.833327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.833327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.736542 (E_RNA) where: Base-Base interactions energy: -838.340 where: short stacking energy: -318.972 Base-Backbone interact. energy: 0.545 local terms energy: -301.941503 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -63.139 flat angles C4'-P-C4' energy: -56.092 flat angles P-C4'-P energy: -47.508 tors. eta vs tors. theta energy: -79.314 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: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1074.708755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.708755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.084423 (E_RNA) where: Base-Base interactions energy: -778.579 where: short stacking energy: -298.745 Base-Backbone interact. energy: 0.226 local terms energy: -299.730798 where: bonds (distance) C4'-P energy: -60.750 bonds (distance) P-C4' energy: -64.388 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: 3.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1025.243450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.243450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.243651 (E_RNA) where: Base-Base interactions energy: -779.440 where: short stacking energy: -285.804 Base-Backbone interact. energy: -1.880 local terms energy: -253.923270 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1036.714724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.714724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.309348 (E_RNA) where: Base-Base interactions energy: -757.360 where: short stacking energy: -285.623 Base-Backbone interact. energy: -0.414 local terms energy: -280.534946 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -72.593 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -54.521 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: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1280.547634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.547634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.374089 (E_RNA) where: Base-Base interactions energy: -922.538 where: short stacking energy: -369.711 Base-Backbone interact. energy: -0.421 local terms energy: -358.415235 where: bonds (distance) C4'-P energy: -69.710 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -76.482 flat angles P-C4'-P energy: -57.717 tors. eta vs tors. theta energy: -88.816 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1280.818202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.818202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.900204 (E_RNA) where: Base-Base interactions energy: -926.380 where: short stacking energy: -363.292 Base-Backbone interact. energy: -1.180 local terms energy: -354.340266 where: bonds (distance) C4'-P energy: -62.851 bonds (distance) P-C4' energy: -66.206 flat angles C4'-P-C4' energy: -75.538 flat angles P-C4'-P energy: -54.068 tors. eta vs tors. theta energy: -95.679 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1218.383126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.383126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.277962 (E_RNA) where: Base-Base interactions energy: -884.195 where: short stacking energy: -339.011 Base-Backbone interact. energy: -3.757 local terms energy: -333.326132 where: bonds (distance) C4'-P energy: -65.967 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -69.798 flat angles P-C4'-P energy: -53.533 tors. eta vs tors. theta energy: -78.238 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1212.669726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.669726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.319184 (E_RNA) where: Base-Base interactions energy: -887.803 where: short stacking energy: -347.996 Base-Backbone interact. energy: -2.595 local terms energy: -322.921037 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -87.305 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: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1163.423664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.423664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.575225 (E_RNA) where: Base-Base interactions energy: -862.983 where: short stacking energy: -328.911 Base-Backbone interact. energy: -0.442 local terms energy: -301.149770 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -74.621 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1166.521853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.521853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.155522 (E_RNA) where: Base-Base interactions energy: -878.985 where: short stacking energy: -345.890 Base-Backbone interact. energy: 5.273 local terms energy: -293.443050 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -66.324 flat angles P-C4'-P energy: -51.867 tors. eta vs tors. theta energy: -70.524 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: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1104.252621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.252621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.136595 (E_RNA) where: Base-Base interactions energy: -837.721 where: short stacking energy: -310.738 Base-Backbone interact. energy: -0.391 local terms energy: -267.024583 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -69.951 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -70.120 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1085.796608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.796608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.650338 (E_RNA) where: Base-Base interactions energy: -806.902 where: short stacking energy: -292.935 Base-Backbone interact. energy: 2.150 local terms energy: -281.899011 where: bonds (distance) C4'-P energy: -50.827 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -66.557 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -70.090 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: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1069.645792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.645792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.482554 (E_RNA) where: Base-Base interactions energy: -789.397 where: short stacking energy: -297.215 Base-Backbone interact. energy: -3.145 local terms energy: -278.940359 where: bonds (distance) C4'-P energy: -53.208 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -68.563 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: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -968.329350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.329350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.765230 (E_RNA) where: Base-Base interactions energy: -724.204 where: short stacking energy: -286.424 Base-Backbone interact. energy: 0.555 local terms energy: -253.115869 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -37.271 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1281.387998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.387998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.737620 (E_RNA) where: Base-Base interactions energy: -931.314 where: short stacking energy: -373.701 Base-Backbone interact. energy: -3.520 local terms energy: -346.903718 where: bonds (distance) C4'-P energy: -66.515 bonds (distance) P-C4' energy: -59.908 flat angles C4'-P-C4' energy: -78.979 flat angles P-C4'-P energy: -54.126 tors. eta vs tors. theta energy: -87.376 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: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1268.766042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.766042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.066753 (E_RNA) where: Base-Base interactions energy: -922.711 where: short stacking energy: -362.446 Base-Backbone interact. energy: -2.733 local terms energy: -343.622110 where: bonds (distance) C4'-P energy: -57.837 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -67.664 flat angles P-C4'-P energy: -57.091 tors. eta vs tors. theta energy: -92.827 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1249.177702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.177702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.656115 (E_RNA) where: Base-Base interactions energy: -926.550 where: short stacking energy: -354.480 Base-Backbone interact. energy: -3.585 local terms energy: -320.521778 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -64.867 flat angles C4'-P-C4' energy: -72.851 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -82.568 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1205.436078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.436078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.166249 (E_RNA) where: Base-Base interactions energy: -881.949 where: short stacking energy: -333.242 Base-Backbone interact. energy: 0.143 local terms energy: -324.360366 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -72.908 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -92.628 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1180.059026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.059026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.645585 (E_RNA) where: Base-Base interactions energy: -884.152 where: short stacking energy: -330.812 Base-Backbone interact. energy: 0.648 local terms energy: -297.141604 where: bonds (distance) C4'-P energy: -55.892 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -61.400 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -77.260 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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1147.240555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.240555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.212387 (E_RNA) where: Base-Base interactions energy: -848.121 where: short stacking energy: -319.575 Base-Backbone interact. energy: 2.691 local terms energy: -302.782369 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -76.542 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -82.291 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1112.775961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.775961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.999314 (E_RNA) where: Base-Base interactions energy: -809.133 where: short stacking energy: -316.106 Base-Backbone interact. energy: -0.370 local terms energy: -304.496679 where: bonds (distance) C4'-P energy: -57.338 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -74.808 flat angles P-C4'-P energy: -37.627 tors. eta vs tors. theta energy: -78.004 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: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1087.135224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.135224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.387914 (E_RNA) where: Base-Base interactions energy: -813.963 where: short stacking energy: -289.802 Base-Backbone interact. energy: -2.498 local terms energy: -271.926556 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -56.327 flat angles P-C4'-P energy: -42.264 tors. eta vs tors. theta energy: -66.138 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: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1036.267039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.267039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.438441 (E_RNA) where: Base-Base interactions energy: -770.587 where: short stacking energy: -284.751 Base-Backbone interact. energy: -2.201 local terms energy: -264.650223 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -61.304 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -56.878 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -966.732890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.732890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.727575 (E_RNA) where: Base-Base interactions energy: -726.679 where: short stacking energy: -260.983 Base-Backbone interact. energy: -2.271 local terms energy: -245.777780 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -59.255 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 7.995 (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: 106 Temperature: 0.900000 Total energy: -1291.595363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.595363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.052067 (E_RNA) where: Base-Base interactions energy: -927.244 where: short stacking energy: -354.060 Base-Backbone interact. energy: -3.191 local terms energy: -361.617487 where: bonds (distance) C4'-P energy: -78.394 bonds (distance) P-C4' energy: -63.082 flat angles C4'-P-C4' energy: -79.768 flat angles P-C4'-P energy: -51.890 tors. eta vs tors. theta energy: -88.484 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1268.345713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.345713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.916427 (E_RNA) where: Base-Base interactions energy: -916.112 where: short stacking energy: -364.004 Base-Backbone interact. energy: -4.209 local terms energy: -348.596100 where: bonds (distance) C4'-P energy: -51.739 bonds (distance) P-C4' energy: -67.217 flat angles C4'-P-C4' energy: -76.102 flat angles P-C4'-P energy: -60.443 tors. eta vs tors. theta energy: -93.096 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: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1233.662402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.662402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.291387 (E_RNA) where: Base-Base interactions energy: -897.901 where: short stacking energy: -333.138 Base-Backbone interact. energy: 3.196 local terms energy: -339.586179 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -69.844 flat angles P-C4'-P energy: -55.136 tors. eta vs tors. theta energy: -84.943 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1190.326879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.326879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.747252 (E_RNA) where: Base-Base interactions energy: -866.883 where: short stacking energy: -328.719 Base-Backbone interact. energy: -0.375 local terms energy: -323.489439 where: bonds (distance) C4'-P energy: -62.750 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -79.775 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -81.520 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1184.370522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.370522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.030891 (E_RNA) where: Base-Base interactions energy: -876.635 where: short stacking energy: -339.186 Base-Backbone interact. energy: 0.526 local terms energy: -308.922197 where: bonds (distance) C4'-P energy: -54.863 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -88.200 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: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1154.534765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.534765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.618750 (E_RNA) where: Base-Base interactions energy: -850.958 where: short stacking energy: -320.989 Base-Backbone interact. energy: 1.171 local terms energy: -305.831457 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -67.771 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -37.430 tors. eta vs tors. theta energy: -78.714 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1121.153720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.153720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.991089 (E_RNA) where: Base-Base interactions energy: -819.024 where: short stacking energy: -322.335 Base-Backbone interact. energy: -0.703 local terms energy: -303.263811 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -63.523 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1070.597162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.597162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.254403 (E_RNA) where: Base-Base interactions energy: -781.650 where: short stacking energy: -296.974 Base-Backbone interact. energy: -0.201 local terms energy: -290.403634 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -71.353 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: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1068.201101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.201101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.480535 (E_RNA) where: Base-Base interactions energy: -796.744 where: short stacking energy: -299.438 Base-Backbone interact. energy: 0.418 local terms energy: -273.154782 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -33.670 tors. eta vs tors. theta energy: -60.444 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -977.044738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.044738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.131708 (E_RNA) where: Base-Base interactions energy: -701.499 where: short stacking energy: -269.717 Base-Backbone interact. energy: -1.926 local terms energy: -279.706828 where: bonds (distance) C4'-P energy: -60.165 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -39.769 tors. eta vs tors. theta energy: -66.487 Dist. restrs. and SS energy: 6.087 (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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1282.712488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.712488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.369347 (E_RNA) where: Base-Base interactions energy: -924.368 where: short stacking energy: -367.246 Base-Backbone interact. energy: -3.391 local terms energy: -355.609862 where: bonds (distance) C4'-P energy: -58.042 bonds (distance) P-C4' energy: -76.391 flat angles C4'-P-C4' energy: -74.462 flat angles P-C4'-P energy: -59.143 tors. eta vs tors. theta energy: -87.571 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1268.385543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.385543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.698652 (E_RNA) where: Base-Base interactions energy: -915.625 where: short stacking energy: -355.234 Base-Backbone interact. energy: -1.185 local terms energy: -351.888567 where: bonds (distance) C4'-P energy: -58.865 bonds (distance) P-C4' energy: -70.906 flat angles C4'-P-C4' energy: -80.237 flat angles P-C4'-P energy: -49.025 tors. eta vs tors. theta energy: -92.854 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: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1233.503831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.503831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.543602 (E_RNA) where: Base-Base interactions energy: -910.429 where: short stacking energy: -349.162 Base-Backbone interact. energy: -3.663 local terms energy: -320.451614 where: bonds (distance) C4'-P energy: -59.698 bonds (distance) P-C4' energy: -56.526 flat angles C4'-P-C4' energy: -74.369 flat angles P-C4'-P energy: -46.619 tors. eta vs tors. theta energy: -83.239 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: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1185.723897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.723897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.802033 (E_RNA) where: Base-Base interactions energy: -868.031 where: short stacking energy: -341.143 Base-Backbone interact. energy: -3.139 local terms energy: -315.631560 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -60.722 flat angles C4'-P-C4' energy: -67.683 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -79.299 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1179.927479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.927479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.599895 (E_RNA) where: Base-Base interactions energy: -866.895 where: short stacking energy: -334.100 Base-Backbone interact. energy: -1.369 local terms energy: -312.335706 where: bonds (distance) C4'-P energy: -55.138 bonds (distance) P-C4' energy: -57.005 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -50.182 tors. eta vs tors. theta energy: -79.923 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: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1153.406992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.406992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.147093 (E_RNA) where: Base-Base interactions energy: -843.281 where: short stacking energy: -323.212 Base-Backbone interact. energy: 0.181 local terms energy: -311.047624 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -77.728 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1095.957277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.957277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.151766 (E_RNA) where: Base-Base interactions energy: -790.071 where: short stacking energy: -288.516 Base-Backbone interact. energy: -3.053 local terms energy: -304.027835 where: bonds (distance) C4'-P energy: -63.093 bonds (distance) P-C4' energy: -62.361 flat angles C4'-P-C4' energy: -68.879 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -72.314 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: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1057.409876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.409876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.700578 (E_RNA) where: Base-Base interactions energy: -785.254 where: short stacking energy: -288.914 Base-Backbone interact. energy: 4.653 local terms energy: -278.100065 where: bonds (distance) C4'-P energy: -59.235 bonds (distance) P-C4' energy: -56.619 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -42.101 tors. eta vs tors. theta energy: -62.655 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: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1069.626577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.626577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.604874 (E_RNA) where: Base-Base interactions energy: -793.584 where: short stacking energy: -303.009 Base-Backbone interact. energy: -1.149 local terms energy: -275.872151 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -63.672 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -66.425 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -976.328530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.328530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.345776 (E_RNA) where: Base-Base interactions energy: -711.022 where: short stacking energy: -271.702 Base-Backbone interact. energy: -2.620 local terms energy: -272.703302 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -66.378 Dist. restrs. and SS energy: 10.017 (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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1275.663971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.663971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.166181 (E_RNA) where: Base-Base interactions energy: -930.844 where: short stacking energy: -358.336 Base-Backbone interact. energy: -4.388 local terms energy: -340.934661 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -77.161 flat angles P-C4'-P energy: -51.802 tors. eta vs tors. theta energy: -94.047 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1263.593942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.593942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.173370 (E_RNA) where: Base-Base interactions energy: -927.236 where: short stacking energy: -344.671 Base-Backbone interact. energy: -2.123 local terms energy: -334.813714 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -68.819 flat angles C4'-P-C4' energy: -77.259 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -91.807 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1226.603473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.603473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.458118 (E_RNA) where: Base-Base interactions energy: -903.630 where: short stacking energy: -348.963 Base-Backbone interact. energy: -2.157 local terms energy: -321.670633 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -57.211 flat angles C4'-P-C4' energy: -71.132 flat angles P-C4'-P energy: -46.883 tors. eta vs tors. theta energy: -88.382 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: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1205.401506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.401506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.360088 (E_RNA) where: Base-Base interactions energy: -878.234 where: short stacking energy: -346.799 Base-Backbone interact. energy: -1.944 local terms energy: -327.182272 where: bonds (distance) C4'-P energy: -56.381 bonds (distance) P-C4' energy: -68.457 flat angles C4'-P-C4' energy: -77.102 flat angles P-C4'-P energy: -42.128 tors. eta vs tors. theta energy: -83.115 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1178.873222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.873222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.367481 (E_RNA) where: Base-Base interactions energy: -890.523 where: short stacking energy: -330.836 Base-Backbone interact. energy: 3.728 local terms energy: -293.571992 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -72.908 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -78.643 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1129.326063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.326063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.730987 (E_RNA) where: Base-Base interactions energy: -832.921 where: short stacking energy: -338.558 Base-Backbone interact. energy: -0.491 local terms energy: -297.319751 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -68.867 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -86.561 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: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1088.491405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.491405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.657041 (E_RNA) where: Base-Base interactions energy: -813.759 where: short stacking energy: -304.346 Base-Backbone interact. energy: 2.933 local terms energy: -281.831175 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -65.953 flat angles C4'-P-C4' energy: -65.086 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1074.464552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.464552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.446893 (E_RNA) where: Base-Base interactions energy: -806.717 where: short stacking energy: -297.058 Base-Backbone interact. energy: -0.919 local terms energy: -267.810753 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -60.252 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -45.654 tors. eta vs tors. theta energy: -69.719 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: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1047.601069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.601069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.817643 (E_RNA) where: Base-Base interactions energy: -776.673 where: short stacking energy: -281.058 Base-Backbone interact. energy: -1.083 local terms energy: -271.061431 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -62.448 flat angles C4'-P-C4' energy: -50.836 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -69.124 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -997.292949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.292949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.489828 (E_RNA) where: Base-Base interactions energy: -730.302 where: short stacking energy: -259.352 Base-Backbone interact. energy: 1.016 local terms energy: -272.203880 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -59.675 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1288.758070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.758070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.266480 (E_RNA) where: Base-Base interactions energy: -920.200 where: short stacking energy: -372.276 Base-Backbone interact. energy: -3.639 local terms energy: -365.427350 where: bonds (distance) C4'-P energy: -76.422 bonds (distance) P-C4' energy: -68.297 flat angles C4'-P-C4' energy: -79.820 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -88.649 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1257.303463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.303463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.911915 (E_RNA) where: Base-Base interactions energy: -921.377 where: short stacking energy: -360.378 Base-Backbone interact. energy: -0.555 local terms energy: -335.979517 where: bonds (distance) C4'-P energy: -62.198 bonds (distance) P-C4' energy: -68.771 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -86.920 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1236.450857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.450857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.410535 (E_RNA) where: Base-Base interactions energy: -898.510 where: short stacking energy: -353.373 Base-Backbone interact. energy: 1.292 local terms energy: -343.193189 where: bonds (distance) C4'-P energy: -71.280 bonds (distance) P-C4' energy: -76.423 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -84.336 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1195.730039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.730039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.028545 (E_RNA) where: Base-Base interactions energy: -878.983 where: short stacking energy: -336.873 Base-Backbone interact. energy: -2.591 local terms energy: -315.453922 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -72.332 flat angles C4'-P-C4' energy: -63.287 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -83.188 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1182.572686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.572686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.279281 (E_RNA) where: Base-Base interactions energy: -869.514 where: short stacking energy: -347.097 Base-Backbone interact. energy: -2.561 local terms energy: -311.203733 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -85.121 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: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1148.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.805449 (E_RNA) where: Base-Base interactions energy: -836.630 where: short stacking energy: -312.085 Base-Backbone interact. energy: -2.103 local terms energy: -310.072203 where: bonds (distance) C4'-P energy: -69.440 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -61.880 flat angles P-C4'-P energy: -49.246 tors. eta vs tors. theta energy: -76.684 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1067.645127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.645127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.737795 (E_RNA) where: Base-Base interactions energy: -801.551 where: short stacking energy: -298.823 Base-Backbone interact. energy: 0.434 local terms energy: -269.621185 where: bonds (distance) C4'-P energy: -47.267 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -50.001 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1086.159804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.159804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.873051 (E_RNA) where: Base-Base interactions energy: -801.506 where: short stacking energy: -295.882 Base-Backbone interact. energy: -1.350 local terms energy: -284.016522 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -65.237 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1049.591593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.591593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.901673 (E_RNA) where: Base-Base interactions energy: -793.602 where: short stacking energy: -293.261 Base-Backbone interact. energy: -2.664 local terms energy: -254.635093 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -981.054283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.054283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.598083 (E_RNA) where: Base-Base interactions energy: -741.289 where: short stacking energy: -276.432 Base-Backbone interact. energy: -0.472 local terms energy: -254.837564 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: 15.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1287.527483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.527483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.972734 (E_RNA) where: Base-Base interactions energy: -930.937 where: short stacking energy: -369.340 Base-Backbone interact. energy: 1.438 local terms energy: -358.473719 where: bonds (distance) C4'-P energy: -67.369 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -75.419 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -87.972 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1272.023741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.023741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.363614 (E_RNA) where: Base-Base interactions energy: -921.487 where: short stacking energy: -359.115 Base-Backbone interact. energy: -1.559 local terms energy: -349.317934 where: bonds (distance) C4'-P energy: -67.399 bonds (distance) P-C4' energy: -71.383 flat angles C4'-P-C4' energy: -68.149 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -92.176 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1207.199937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.199937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.574724 (E_RNA) where: Base-Base interactions energy: -890.042 where: short stacking energy: -333.630 Base-Backbone interact. energy: -1.096 local terms energy: -316.436220 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -65.572 flat angles C4'-P-C4' energy: -68.200 flat angles P-C4'-P energy: -44.888 tors. eta vs tors. theta energy: -82.319 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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1178.832883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.832883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.585105 (E_RNA) where: Base-Base interactions energy: -878.190 where: short stacking energy: -316.958 Base-Backbone interact. energy: -3.785 local terms energy: -299.609819 where: bonds (distance) C4'-P energy: -56.350 bonds (distance) P-C4' energy: -62.216 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 2.752 (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: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1167.224202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.224202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.133873 (E_RNA) where: Base-Base interactions energy: -846.609 where: short stacking energy: -324.343 Base-Backbone interact. energy: -4.064 local terms energy: -318.460439 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -72.492 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -77.028 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: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1137.605489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.605489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.089972 (E_RNA) where: Base-Base interactions energy: -846.448 where: short stacking energy: -337.783 Base-Backbone interact. energy: 3.494 local terms energy: -296.135988 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -79.586 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1120.603831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.603831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.591505 (E_RNA) where: Base-Base interactions energy: -811.909 where: short stacking energy: -313.250 Base-Backbone interact. energy: -1.504 local terms energy: -312.178322 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -72.916 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -79.863 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1066.258107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.258107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.609978 (E_RNA) where: Base-Base interactions energy: -793.113 where: short stacking energy: -298.126 Base-Backbone interact. energy: 6.292 local terms energy: -280.789366 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -59.384 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -43.565 tors. eta vs tors. theta energy: -63.061 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1005.237636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.237636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.121473 (E_RNA) where: Base-Base interactions energy: -771.943 where: short stacking energy: -283.044 Base-Backbone interact. energy: -3.129 local terms energy: -237.049096 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1070.394363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.394363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.617163 (E_RNA) where: Base-Base interactions energy: -801.096 where: short stacking energy: -291.192 Base-Backbone interact. energy: -2.121 local terms energy: -270.400739 where: bonds (distance) C4'-P energy: -41.755 bonds (distance) P-C4' energy: -64.112 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -70.500 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1269.777619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.777619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.708928 (E_RNA) where: Base-Base interactions energy: -913.234 where: short stacking energy: -365.083 Base-Backbone interact. energy: -1.675 local terms energy: -355.800045 where: bonds (distance) C4'-P energy: -70.180 bonds (distance) P-C4' energy: -64.444 flat angles C4'-P-C4' energy: -78.688 flat angles P-C4'-P energy: -58.116 tors. eta vs tors. theta energy: -84.371 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1259.650024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.650024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.221642 (E_RNA) where: Base-Base interactions energy: -923.386 where: short stacking energy: -351.399 Base-Backbone interact. energy: -1.496 local terms energy: -335.339895 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -76.949 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -87.752 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1231.477046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.477046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.907615 (E_RNA) where: Base-Base interactions energy: -882.223 where: short stacking energy: -338.017 Base-Backbone interact. energy: -0.693 local terms energy: -348.991285 where: bonds (distance) C4'-P energy: -65.551 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -70.965 flat angles P-C4'-P energy: -55.377 tors. eta vs tors. theta energy: -83.816 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1225.605303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.605303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.196301 (E_RNA) where: Base-Base interactions energy: -894.188 where: short stacking energy: -341.460 Base-Backbone interact. energy: -1.271 local terms energy: -330.737208 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -62.972 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -60.434 tors. eta vs tors. theta energy: -81.773 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1167.978142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.978142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.386020 (E_RNA) where: Base-Base interactions energy: -858.096 where: short stacking energy: -325.695 Base-Backbone interact. energy: 3.132 local terms energy: -314.422129 where: bonds (distance) C4'-P energy: -70.614 bonds (distance) P-C4' energy: -54.111 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -77.950 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: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1134.010702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.010702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.388852 (E_RNA) where: Base-Base interactions energy: -831.160 where: short stacking energy: -311.668 Base-Backbone interact. energy: -1.636 local terms energy: -302.592895 where: bonds (distance) C4'-P energy: -64.486 bonds (distance) P-C4' energy: -59.568 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -45.693 tors. eta vs tors. theta energy: -75.650 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: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1138.971796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.971796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.644164 (E_RNA) where: Base-Base interactions energy: -827.626 where: short stacking energy: -316.883 Base-Backbone interact. energy: 0.540 local terms energy: -312.557407 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -50.212 tors. eta vs tors. theta energy: -76.280 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: 111 Temperature: 1.250000 Total energy: -1063.945972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.945972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.842211 (E_RNA) where: Base-Base interactions energy: -800.082 where: short stacking energy: -299.812 Base-Backbone interact. energy: 1.501 local terms energy: -266.261746 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -992.362237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.362237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.531597 (E_RNA) where: Base-Base interactions energy: -719.415 where: short stacking energy: -266.648 Base-Backbone interact. energy: 3.332 local terms energy: -284.448299 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -65.316 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 8.169 (S_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: 111 Temperature: 1.350000 Total energy: -1038.358699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.358699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.557863 (E_RNA) where: Base-Base interactions energy: -776.598 where: short stacking energy: -295.836 Base-Backbone interact. energy: 0.284 local terms energy: -263.243998 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -60.448 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1280.293324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.293324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.628382 (E_RNA) where: Base-Base interactions energy: -921.851 where: short stacking energy: -364.213 Base-Backbone interact. energy: 1.896 local terms energy: -361.673435 where: bonds (distance) C4'-P energy: -67.445 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -81.968 flat angles P-C4'-P energy: -45.247 tors. eta vs tors. theta energy: -96.888 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1263.382896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.382896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.058680 (E_RNA) where: Base-Base interactions energy: -916.443 where: short stacking energy: -356.647 Base-Backbone interact. energy: -0.072 local terms energy: -347.544615 where: bonds (distance) C4'-P energy: -70.106 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -71.547 flat angles P-C4'-P energy: -49.207 tors. eta vs tors. theta energy: -87.232 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1238.747821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.747821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.557843 (E_RNA) where: Base-Base interactions energy: -889.431 where: short stacking energy: -355.928 Base-Backbone interact. energy: -0.948 local terms energy: -349.179100 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -62.917 flat angles C4'-P-C4' energy: -74.649 flat angles P-C4'-P energy: -52.611 tors. eta vs tors. theta energy: -90.946 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1197.083070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.083070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.788204 (E_RNA) where: Base-Base interactions energy: -872.162 where: short stacking energy: -342.902 Base-Backbone interact. energy: -2.116 local terms energy: -323.510061 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -74.085 flat angles P-C4'-P energy: -46.358 tors. eta vs tors. theta energy: -81.262 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1174.388399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.388399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.928618 (E_RNA) where: Base-Base interactions energy: -863.427 where: short stacking energy: -334.118 Base-Backbone interact. energy: -3.066 local terms energy: -309.436002 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -71.026 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -77.513 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1174.199748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.199748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.879047 (E_RNA) where: Base-Base interactions energy: -873.028 where: short stacking energy: -340.501 Base-Backbone interact. energy: -1.790 local terms energy: -300.061012 where: bonds (distance) C4'-P energy: -51.548 bonds (distance) P-C4' energy: -64.003 flat angles C4'-P-C4' energy: -68.861 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -81.472 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: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1141.207549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.207549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.688793 (E_RNA) where: Base-Base interactions energy: -827.270 where: short stacking energy: -325.921 Base-Backbone interact. energy: -1.282 local terms energy: -314.136320 where: bonds (distance) C4'-P energy: -62.442 bonds (distance) P-C4' energy: -53.035 flat angles C4'-P-C4' energy: -72.865 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -77.740 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: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1097.007711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.007711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.572419 (E_RNA) where: Base-Base interactions energy: -776.232 where: short stacking energy: -286.577 Base-Backbone interact. energy: -1.757 local terms energy: -320.582901 where: bonds (distance) C4'-P energy: -69.175 bonds (distance) P-C4' energy: -72.287 flat angles C4'-P-C4' energy: -69.108 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -70.649 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: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1069.814977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.814977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.120244 (E_RNA) where: Base-Base interactions energy: -790.682 where: short stacking energy: -293.863 Base-Backbone interact. energy: -2.191 local terms energy: -278.247853 where: bonds (distance) C4'-P energy: -57.606 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -74.942 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: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -985.050648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.050648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.344356 (E_RNA) where: Base-Base interactions energy: -727.677 where: short stacking energy: -278.060 Base-Backbone interact. energy: 0.609 local terms energy: -265.276666 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -71.137 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -65.530 Dist. restrs. and SS energy: 7.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1266.398420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.398420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.864547 (E_RNA) where: Base-Base interactions energy: -919.897 where: short stacking energy: -364.368 Base-Backbone interact. energy: 0.858 local terms energy: -347.825266 where: bonds (distance) C4'-P energy: -64.672 bonds (distance) P-C4' energy: -68.512 flat angles C4'-P-C4' energy: -72.352 flat angles P-C4'-P energy: -50.247 tors. eta vs tors. theta energy: -92.043 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1268.022600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.022600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.639372 (E_RNA) where: Base-Base interactions energy: -914.406 where: short stacking energy: -347.450 Base-Backbone interact. energy: -2.587 local terms energy: -351.646679 where: bonds (distance) C4'-P energy: -62.952 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -47.130 tors. eta vs tors. theta energy: -91.356 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1209.255052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.255052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.258366 (E_RNA) where: Base-Base interactions energy: -885.613 where: short stacking energy: -340.901 Base-Backbone interact. energy: 2.770 local terms energy: -327.415752 where: bonds (distance) C4'-P energy: -71.956 bonds (distance) P-C4' energy: -63.388 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -50.325 tors. eta vs tors. theta energy: -79.430 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1228.929126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.929126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.441184 (E_RNA) where: Base-Base interactions energy: -904.747 where: short stacking energy: -339.968 Base-Backbone interact. energy: -2.934 local terms energy: -321.759900 where: bonds (distance) C4'-P energy: -63.203 bonds (distance) P-C4' energy: -65.751 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -82.227 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1174.982162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.982162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.885449 (E_RNA) where: Base-Base interactions energy: -846.495 where: short stacking energy: -316.968 Base-Backbone interact. energy: -1.890 local terms energy: -327.500241 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -68.147 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -52.490 tors. eta vs tors. theta energy: -82.162 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1150.212696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.212696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.646716 (E_RNA) where: Base-Base interactions energy: -838.488 where: short stacking energy: -318.097 Base-Backbone interact. energy: 0.316 local terms energy: -312.474835 where: bonds (distance) C4'-P energy: -64.711 bonds (distance) P-C4' energy: -72.685 flat angles C4'-P-C4' energy: -65.271 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1109.398992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.398992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.607627 (E_RNA) where: Base-Base interactions energy: -816.493 where: short stacking energy: -300.866 Base-Backbone interact. energy: -1.466 local terms energy: -292.649210 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -40.640 tors. eta vs tors. theta energy: -76.565 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: 113 Temperature: 1.250000 Total energy: -1103.818914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.818914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.834165 (E_RNA) where: Base-Base interactions energy: -792.342 where: short stacking energy: -302.816 Base-Backbone interact. energy: -3.337 local terms energy: -310.154671 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -71.054 flat angles C4'-P-C4' energy: -68.369 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -84.926 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: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1035.075220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.075220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.648909 (E_RNA) where: Base-Base interactions energy: -777.455 where: short stacking energy: -284.373 Base-Backbone interact. energy: 2.858 local terms energy: -263.052281 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -53.458 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -42.498 tors. eta vs tors. theta energy: -56.936 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: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -971.279279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.279279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.499977 (E_RNA) where: Base-Base interactions energy: -718.846 where: short stacking energy: -276.836 Base-Backbone interact. energy: 0.428 local terms energy: -258.082209 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -64.278 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: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1286.774598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.774598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.309132 (E_RNA) where: Base-Base interactions energy: -926.507 where: short stacking energy: -361.652 Base-Backbone interact. energy: 1.551 local terms energy: -362.352684 where: bonds (distance) C4'-P energy: -75.324 bonds (distance) P-C4' energy: -64.831 flat angles C4'-P-C4' energy: -76.952 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -93.813 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1288.554446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.554446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.797786 (E_RNA) where: Base-Base interactions energy: -955.024 where: short stacking energy: -354.648 Base-Backbone interact. energy: -2.427 local terms energy: -331.347238 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -59.736 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -50.957 tors. eta vs tors. theta energy: -82.688 Dist. restrs. and SS energy: 0.243 (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: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1215.354899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.354899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.950444 (E_RNA) where: Base-Base interactions energy: -883.441 where: short stacking energy: -342.607 Base-Backbone interact. energy: -1.636 local terms energy: -330.873789 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -73.724 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -78.226 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1164.292496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.292496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.631720 (E_RNA) where: Base-Base interactions energy: -841.044 where: short stacking energy: -304.497 Base-Backbone interact. energy: -3.651 local terms energy: -320.936721 where: bonds (distance) C4'-P energy: -69.419 bonds (distance) P-C4' energy: -65.480 flat angles C4'-P-C4' energy: -72.122 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -66.897 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1156.707245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.707245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.432040 (E_RNA) where: Base-Base interactions energy: -840.019 where: short stacking energy: -316.615 Base-Backbone interact. energy: -1.727 local terms energy: -315.686351 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -69.544 flat angles C4'-P-C4' energy: -70.922 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -69.913 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: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1143.513083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.513083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.466989 (E_RNA) where: Base-Base interactions energy: -840.119 where: short stacking energy: -311.528 Base-Backbone interact. energy: -1.802 local terms energy: -302.545524 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -58.851 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -47.080 tors. eta vs tors. theta energy: -76.305 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: 114 Temperature: 1.200000 Total energy: -1118.050492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.050492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.859949 (E_RNA) where: Base-Base interactions energy: -821.258 where: short stacking energy: -305.282 Base-Backbone interact. energy: -5.495 local terms energy: -292.107425 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -51.210 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -81.825 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1101.458509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.458509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.125377 (E_RNA) where: Base-Base interactions energy: -803.981 where: short stacking energy: -299.519 Base-Backbone interact. energy: -2.433 local terms energy: -296.711109 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -70.199 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1001.026795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.026795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.536088 (E_RNA) where: Base-Base interactions energy: -737.009 where: short stacking energy: -275.029 Base-Backbone interact. energy: 3.187 local terms energy: -273.714401 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -44.034 tors. eta vs tors. theta energy: -68.457 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1004.106312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.106312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.153648 (E_RNA) where: Base-Base interactions energy: -767.721 where: short stacking energy: -279.243 Base-Backbone interact. energy: -2.340 local terms energy: -237.093026 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1289.188503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.188503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.190180 (E_RNA) where: Base-Base interactions energy: -932.745 where: short stacking energy: -362.265 Base-Backbone interact. energy: -2.742 local terms energy: -354.702999 where: bonds (distance) C4'-P energy: -61.694 bonds (distance) P-C4' energy: -72.681 flat angles C4'-P-C4' energy: -73.749 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -89.217 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: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1290.843093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.843093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.353327 (E_RNA) where: Base-Base interactions energy: -944.466 where: short stacking energy: -366.154 Base-Backbone interact. energy: -1.612 local terms energy: -345.274854 where: bonds (distance) C4'-P energy: -56.186 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -73.466 flat angles P-C4'-P energy: -48.703 tors. eta vs tors. theta energy: -92.918 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: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1210.535087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.535087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.237929 (E_RNA) where: Base-Base interactions energy: -898.564 where: short stacking energy: -356.752 Base-Backbone interact. energy: -1.987 local terms energy: -310.686891 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -66.807 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -86.920 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: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1214.516442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.516442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.943738 (E_RNA) where: Base-Base interactions energy: -898.652 where: short stacking energy: -332.555 Base-Backbone interact. energy: -3.676 local terms energy: -312.615291 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -78.824 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: 5, replica: 6 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1174.489736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.489736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.455449 (E_RNA) where: Base-Base interactions energy: -855.624 where: short stacking energy: -325.892 Base-Backbone interact. energy: 1.885 local terms energy: -321.716623 where: bonds (distance) C4'-P energy: -60.105 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -73.710 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -74.530 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1132.237715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.237715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.212701 (E_RNA) where: Base-Base interactions energy: -843.626 where: short stacking energy: -329.684 Base-Backbone interact. energy: -0.883 local terms energy: -288.703560 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -67.756 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -76.147 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1127.727611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.852672 (E_RNA) where: Base-Base interactions energy: -843.213 where: short stacking energy: -318.288 Base-Backbone interact. energy: -1.435 local terms energy: -284.204774 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -55.163 flat angles C4'-P-C4' energy: -56.898 flat angles P-C4'-P energy: -42.501 tors. eta vs tors. theta energy: -73.213 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1092.348475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.348475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.564573 (E_RNA) where: Base-Base interactions energy: -830.924 where: short stacking energy: -312.485 Base-Backbone interact. energy: 1.034 local terms energy: -263.674436 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -54.931 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -73.231 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1004.931196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.931196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.496486 (E_RNA) where: Base-Base interactions energy: -728.186 where: short stacking energy: -265.261 Base-Backbone interact. energy: -0.529 local terms energy: -280.781766 where: bonds (distance) C4'-P energy: -60.083 bonds (distance) P-C4' energy: -65.698 flat angles C4'-P-C4' energy: -63.771 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1003.285172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.285172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.027868 (E_RNA) where: Base-Base interactions energy: -754.351 where: short stacking energy: -282.326 Base-Backbone interact. energy: -1.570 local terms energy: -253.106632 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1309.570464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.570464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.639715 (E_RNA) where: Base-Base interactions energy: -960.348 where: short stacking energy: -373.062 Base-Backbone interact. energy: 3.573 local terms energy: -353.864460 where: bonds (distance) C4'-P energy: -69.865 bonds (distance) P-C4' energy: -69.434 flat angles C4'-P-C4' energy: -71.950 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -87.419 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: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1276.728012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.728012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.476333 (E_RNA) where: Base-Base interactions energy: -920.036 where: short stacking energy: -356.436 Base-Backbone interact. energy: -4.036 local terms energy: -353.404473 where: bonds (distance) C4'-P energy: -63.730 bonds (distance) P-C4' energy: -76.906 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -52.743 tors. eta vs tors. theta energy: -92.434 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1236.219408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.219408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.910304 (E_RNA) where: Base-Base interactions energy: -908.380 where: short stacking energy: -358.230 Base-Backbone interact. energy: -3.645 local terms energy: -324.884827 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -68.052 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -49.318 tors. eta vs tors. theta energy: -79.047 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1197.500153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.500153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.552151 (E_RNA) where: Base-Base interactions energy: -872.291 where: short stacking energy: -346.514 Base-Backbone interact. energy: -0.211 local terms energy: -326.049879 where: bonds (distance) C4'-P energy: -63.379 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -91.705 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: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1194.662994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.662994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.593572 (E_RNA) where: Base-Base interactions energy: -868.397 where: short stacking energy: -328.965 Base-Backbone interact. energy: -2.941 local terms energy: -324.255317 where: bonds (distance) C4'-P energy: -57.196 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -57.870 tors. eta vs tors. theta energy: -76.808 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: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1142.284079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.284079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.542051 (E_RNA) where: Base-Base interactions energy: -852.315 where: short stacking energy: -316.558 Base-Backbone interact. energy: 3.687 local terms energy: -295.913548 where: bonds (distance) C4'-P energy: -58.982 bonds (distance) P-C4' energy: -57.149 flat angles C4'-P-C4' energy: -60.696 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -74.649 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1125.402259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.402259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.120532 (E_RNA) where: Base-Base interactions energy: -841.944 where: short stacking energy: -311.356 Base-Backbone interact. energy: -0.799 local terms energy: -283.378446 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -77.605 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: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1104.071119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.071119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.629922 (E_RNA) where: Base-Base interactions energy: -811.806 where: short stacking energy: -304.186 Base-Backbone interact. energy: 1.307 local terms energy: -295.130705 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -55.499 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -71.491 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: 116 Temperature: 1.300000 Total energy: -1032.652985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.652985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.152443 (E_RNA) where: Base-Base interactions energy: -773.972 where: short stacking energy: -294.576 Base-Backbone interact. energy: -1.514 local terms energy: -261.666580 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -989.081607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.081607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.468912 (E_RNA) where: Base-Base interactions energy: -743.455 where: short stacking energy: -280.358 Base-Backbone interact. energy: 0.057 local terms energy: -253.070745 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1314.540285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.540285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.034379 (E_RNA) where: Base-Base interactions energy: -949.547 where: short stacking energy: -349.681 Base-Backbone interact. energy: -2.357 local terms energy: -363.130862 where: bonds (distance) C4'-P energy: -72.434 bonds (distance) P-C4' energy: -68.402 flat angles C4'-P-C4' energy: -76.954 flat angles P-C4'-P energy: -50.973 tors. eta vs tors. theta energy: -94.368 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: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1276.006049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.006049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.455459 (E_RNA) where: Base-Base interactions energy: -936.387 where: short stacking energy: -359.163 Base-Backbone interact. energy: -3.487 local terms energy: -336.581564 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -66.044 flat angles C4'-P-C4' energy: -77.024 flat angles P-C4'-P energy: -42.511 tors. eta vs tors. theta energy: -85.401 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1216.329590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.329590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.614939 (E_RNA) where: Base-Base interactions energy: -882.901 where: short stacking energy: -342.485 Base-Backbone interact. energy: -4.212 local terms energy: -330.501619 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -64.544 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -51.529 tors. eta vs tors. theta energy: -84.141 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1217.022738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.022738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.398593 (E_RNA) where: Base-Base interactions energy: -884.427 where: short stacking energy: -335.394 Base-Backbone interact. energy: 0.099 local terms energy: -333.070666 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -63.480 flat angles C4'-P-C4' energy: -75.446 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -88.863 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: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1163.885035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.885035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.649886 (E_RNA) where: Base-Base interactions energy: -864.295 where: short stacking energy: -325.467 Base-Backbone interact. energy: -0.559 local terms energy: -299.795908 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -83.992 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: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1149.606721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.606721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.721084 (E_RNA) where: Base-Base interactions energy: -850.579 where: short stacking energy: -327.299 Base-Backbone interact. energy: -0.912 local terms energy: -299.230096 where: bonds (distance) C4'-P energy: -55.137 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -76.163 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1102.323352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.323352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.749302 (E_RNA) where: Base-Base interactions energy: -811.096 where: short stacking energy: -300.587 Base-Backbone interact. energy: -1.724 local terms energy: -290.928971 where: bonds (distance) C4'-P energy: -57.430 bonds (distance) P-C4' energy: -51.868 flat angles C4'-P-C4' energy: -72.438 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -80.691 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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1097.614963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.614963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.676864 (E_RNA) where: Base-Base interactions energy: -798.179 where: short stacking energy: -306.634 Base-Backbone interact. energy: 0.605 local terms energy: -301.103176 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -66.869 flat angles P-C4'-P energy: -39.368 tors. eta vs tors. theta energy: -70.820 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1014.683836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.683836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.216079 (E_RNA) where: Base-Base interactions energy: -734.394 where: short stacking energy: -275.273 Base-Backbone interact. energy: -2.364 local terms energy: -285.458585 where: bonds (distance) C4'-P energy: -64.464 bonds (distance) P-C4' energy: -57.044 flat angles C4'-P-C4' energy: -61.542 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -976.220049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.220049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.636636 (E_RNA) where: Base-Base interactions energy: -707.284 where: short stacking energy: -272.461 Base-Backbone interact. energy: -3.123 local terms energy: -273.229581 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -56.984 flat angles C4'-P-C4' energy: -71.851 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: 7.417 (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: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1305.444151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.444151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.450812 (E_RNA) where: Base-Base interactions energy: -945.897 where: short stacking energy: -365.489 Base-Backbone interact. energy: 1.012 local terms energy: -361.565614 where: bonds (distance) C4'-P energy: -66.467 bonds (distance) P-C4' energy: -74.865 flat angles C4'-P-C4' energy: -77.130 flat angles P-C4'-P energy: -51.349 tors. eta vs tors. theta energy: -91.754 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1254.082447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.082447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.708632 (E_RNA) where: Base-Base interactions energy: -925.815 where: short stacking energy: -351.804 Base-Backbone interact. energy: -2.993 local terms energy: -325.900147 where: bonds (distance) C4'-P energy: -57.989 bonds (distance) P-C4' energy: -72.027 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -76.167 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: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1226.850717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.850717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.599590 (E_RNA) where: Base-Base interactions energy: -894.136 where: short stacking energy: -354.339 Base-Backbone interact. energy: -2.047 local terms energy: -331.416599 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -58.263 flat angles C4'-P-C4' energy: -73.172 flat angles P-C4'-P energy: -53.573 tors. eta vs tors. theta energy: -84.605 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1208.930376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.930376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.623280 (E_RNA) where: Base-Base interactions energy: -874.158 where: short stacking energy: -327.757 Base-Backbone interact. energy: 3.169 local terms energy: -338.634133 where: bonds (distance) C4'-P energy: -74.301 bonds (distance) P-C4' energy: -74.677 flat angles C4'-P-C4' energy: -69.426 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -71.857 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1174.192953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.192953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.506353 (E_RNA) where: Base-Base interactions energy: -878.430 where: short stacking energy: -335.342 Base-Backbone interact. energy: 0.967 local terms energy: -298.043691 where: bonds (distance) C4'-P energy: -52.788 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -69.190 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -83.595 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1158.037483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.037483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.199274 (E_RNA) where: Base-Base interactions energy: -841.252 where: short stacking energy: -324.612 Base-Backbone interact. energy: 1.580 local terms energy: -319.527372 where: bonds (distance) C4'-P energy: -67.619 bonds (distance) P-C4' energy: -59.401 flat angles C4'-P-C4' energy: -72.930 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -84.553 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1110.918310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.918310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.524152 (E_RNA) where: Base-Base interactions energy: -842.926 where: short stacking energy: -324.553 Base-Backbone interact. energy: 0.253 local terms energy: -268.850281 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -76.775 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1078.567034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.567034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.967124 (E_RNA) where: Base-Base interactions energy: -800.998 where: short stacking energy: -298.232 Base-Backbone interact. energy: 1.339 local terms energy: -281.308175 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -59.996 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -75.236 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1028.719363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.719363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.097775 (E_RNA) where: Base-Base interactions energy: -785.089 where: short stacking energy: -297.816 Base-Backbone interact. energy: -1.448 local terms energy: -244.560715 where: bonds (distance) C4'-P energy: -51.294 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 2.378 (S_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: 118 Temperature: 1.350000 Total energy: -955.341783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.341783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.158917 (E_RNA) where: Base-Base interactions energy: -701.345 where: short stacking energy: -259.790 Base-Backbone interact. energy: 1.922 local terms energy: -260.736181 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -60.962 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 4.817 (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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1336.010509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.010509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.434137 (E_RNA) where: Base-Base interactions energy: -961.066 where: short stacking energy: -364.468 Base-Backbone interact. energy: -4.915 local terms energy: -370.452663 where: bonds (distance) C4'-P energy: -71.629 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -57.839 tors. eta vs tors. theta energy: -95.392 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1250.127984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.127984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.972855 (E_RNA) where: Base-Base interactions energy: -921.823 where: short stacking energy: -354.417 Base-Backbone interact. energy: 0.543 local terms energy: -329.693128 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -67.122 flat angles C4'-P-C4' energy: -77.725 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -74.983 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1217.526745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.526745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.342431 (E_RNA) where: Base-Base interactions energy: -880.774 where: short stacking energy: -345.831 Base-Backbone interact. energy: -0.157 local terms energy: -337.411131 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -71.503 flat angles C4'-P-C4' energy: -76.440 flat angles P-C4'-P energy: -53.758 tors. eta vs tors. theta energy: -80.462 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: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1203.801256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.801256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.866509 (E_RNA) where: Base-Base interactions energy: -879.629 where: short stacking energy: -336.915 Base-Backbone interact. energy: -0.803 local terms energy: -324.434375 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -57.994 flat angles C4'-P-C4' energy: -76.466 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -80.129 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1155.510706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.510706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.622069 (E_RNA) where: Base-Base interactions energy: -844.830 where: short stacking energy: -338.303 Base-Backbone interact. energy: -1.472 local terms energy: -310.319997 where: bonds (distance) C4'-P energy: -49.357 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -70.818 flat angles P-C4'-P energy: -49.929 tors. eta vs tors. theta energy: -81.348 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1163.845972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.845972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.120526 (E_RNA) where: Base-Base interactions energy: -857.899 where: short stacking energy: -332.995 Base-Backbone interact. energy: -0.633 local terms energy: -306.589299 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -42.300 tors. eta vs tors. theta energy: -87.504 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: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1133.289454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.289454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.083465 (E_RNA) where: Base-Base interactions energy: -835.249 where: short stacking energy: -320.035 Base-Backbone interact. energy: -1.990 local terms energy: -296.844464 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -47.531 tors. eta vs tors. theta energy: -81.085 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: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1081.507627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.507627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.712370 (E_RNA) where: Base-Base interactions energy: -804.066 where: short stacking energy: -304.238 Base-Backbone interact. energy: 2.002 local terms energy: -281.648437 where: bonds (distance) C4'-P energy: -59.080 bonds (distance) P-C4' energy: -62.803 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -71.953 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1014.766511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.766511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.381547 (E_RNA) where: Base-Base interactions energy: -746.880 where: short stacking energy: -292.815 Base-Backbone interact. energy: -1.894 local terms energy: -272.607261 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -68.567 flat angles C4'-P-C4' energy: -62.873 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 6.615 (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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -983.170767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.170767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.333989 (E_RNA) where: Base-Base interactions energy: -717.307 where: short stacking energy: -281.308 Base-Backbone interact. energy: 4.909 local terms energy: -276.936372 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -61.518 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -41.258 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1310.923485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.923485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.418364 (E_RNA) where: Base-Base interactions energy: -966.732 where: short stacking energy: -366.401 Base-Backbone interact. energy: -1.084 local terms energy: -343.602839 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -76.001 flat angles P-C4'-P energy: -47.403 tors. eta vs tors. theta energy: -93.137 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1257.878171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.878171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.572346 (E_RNA) where: Base-Base interactions energy: -930.492 where: short stacking energy: -351.038 Base-Backbone interact. energy: -2.870 local terms energy: -325.210039 where: bonds (distance) C4'-P energy: -73.329 bonds (distance) P-C4' energy: -63.850 flat angles C4'-P-C4' energy: -60.982 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1215.245248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.245248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.448207 (E_RNA) where: Base-Base interactions energy: -874.537 where: short stacking energy: -345.697 Base-Backbone interact. energy: 2.385 local terms energy: -344.295529 where: bonds (distance) C4'-P energy: -62.192 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -74.203 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -87.307 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1208.769824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.769824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.907710 (E_RNA) where: Base-Base interactions energy: -886.921 where: short stacking energy: -340.189 Base-Backbone interact. energy: -0.151 local terms energy: -322.835262 where: bonds (distance) C4'-P energy: -66.461 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -72.596 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -79.772 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1197.236778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.236778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.042029 (E_RNA) where: Base-Base interactions energy: -880.709 where: short stacking energy: -340.369 Base-Backbone interact. energy: -3.525 local terms energy: -313.807551 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -71.844 flat angles P-C4'-P energy: -38.527 tors. eta vs tors. theta energy: -83.985 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1151.837916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.837916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.408058 (E_RNA) where: Base-Base interactions energy: -854.084 where: short stacking energy: -319.414 Base-Backbone interact. energy: 0.388 local terms energy: -298.711185 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -62.461 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -78.691 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: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1125.603890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.603890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.429810 (E_RNA) where: Base-Base interactions energy: -826.093 where: short stacking energy: -314.436 Base-Backbone interact. energy: -2.174 local terms energy: -302.163074 where: bonds (distance) C4'-P energy: -50.232 bonds (distance) P-C4' energy: -70.825 flat angles C4'-P-C4' energy: -69.997 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -77.422 Dist. restrs. and SS energy: 4.826 (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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1062.452484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.452484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.839162 (E_RNA) where: Base-Base interactions energy: -803.714 where: short stacking energy: -299.978 Base-Backbone interact. energy: 3.336 local terms energy: -263.461121 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -65.906 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -69.429 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -997.505150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.505150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.130012 (E_RNA) where: Base-Base interactions energy: -733.268 where: short stacking energy: -259.827 Base-Backbone interact. energy: 0.743 local terms energy: -270.604787 where: bonds (distance) C4'-P energy: -63.761 bonds (distance) P-C4' energy: -60.980 flat angles C4'-P-C4' energy: -53.117 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -57.096 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -988.438696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.438696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.047804 (E_RNA) where: Base-Base interactions energy: -733.420 where: short stacking energy: -277.306 Base-Backbone interact. energy: 0.448 local terms energy: -264.075948 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -64.821 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 8.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1292.740599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.740599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.596666 (E_RNA) where: Base-Base interactions energy: -930.657 where: short stacking energy: -351.180 Base-Backbone interact. energy: -3.301 local terms energy: -359.638645 where: bonds (distance) C4'-P energy: -68.380 bonds (distance) P-C4' energy: -66.680 flat angles C4'-P-C4' energy: -82.391 flat angles P-C4'-P energy: -51.676 tors. eta vs tors. theta energy: -90.511 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: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1249.148767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.148767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.018321 (E_RNA) where: Base-Base interactions energy: -930.983 where: short stacking energy: -355.444 Base-Backbone interact. energy: -2.839 local terms energy: -316.196623 where: bonds (distance) C4'-P energy: -57.269 bonds (distance) P-C4' energy: -61.228 flat angles C4'-P-C4' energy: -75.078 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -80.555 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: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1233.153734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.153734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.233590 (E_RNA) where: Base-Base interactions energy: -894.367 where: short stacking energy: -338.183 Base-Backbone interact. energy: -1.317 local terms energy: -337.549577 where: bonds (distance) C4'-P energy: -68.316 bonds (distance) P-C4' energy: -68.963 flat angles C4'-P-C4' energy: -66.067 flat angles P-C4'-P energy: -52.612 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1224.399375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.399375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.357044 (E_RNA) where: Base-Base interactions energy: -906.517 where: short stacking energy: -358.442 Base-Backbone interact. energy: -2.780 local terms energy: -316.059690 where: bonds (distance) C4'-P energy: -60.843 bonds (distance) P-C4' energy: -58.537 flat angles C4'-P-C4' energy: -71.170 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -81.464 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1187.091621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.091621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.361351 (E_RNA) where: Base-Base interactions energy: -857.096 where: short stacking energy: -321.066 Base-Backbone interact. energy: -2.045 local terms energy: -329.220487 where: bonds (distance) C4'-P energy: -70.480 bonds (distance) P-C4' energy: -63.333 flat angles C4'-P-C4' energy: -75.935 flat angles P-C4'-P energy: -43.073 tors. eta vs tors. theta energy: -76.400 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1159.892665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.892665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.379683 (E_RNA) where: Base-Base interactions energy: -849.923 where: short stacking energy: -333.198 Base-Backbone interact. energy: -0.963 local terms energy: -309.494188 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -54.235 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -89.663 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: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1110.003582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.003582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.946009 (E_RNA) where: Base-Base interactions energy: -817.038 where: short stacking energy: -309.165 Base-Backbone interact. energy: -0.459 local terms energy: -293.449307 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -65.655 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -47.720 tors. eta vs tors. theta energy: -70.250 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: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1103.415485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.415485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.977178 (E_RNA) where: Base-Base interactions energy: -816.411 where: short stacking energy: -320.321 Base-Backbone interact. energy: -0.358 local terms energy: -287.207661 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -59.701 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -69.255 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: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1004.665741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.665741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.296688 (E_RNA) where: Base-Base interactions energy: -754.221 where: short stacking energy: -290.222 Base-Backbone interact. energy: 3.393 local terms energy: -258.468401 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -64.606 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -986.042524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.042524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.984460 (E_RNA) where: Base-Base interactions energy: -728.592 where: short stacking energy: -275.389 Base-Backbone interact. energy: 0.895 local terms energy: -263.287019 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1310.434309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.434309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.751041 (E_RNA) where: Base-Base interactions energy: -956.624 where: short stacking energy: -369.995 Base-Backbone interact. energy: -2.251 local terms energy: -351.876401 where: bonds (distance) C4'-P energy: -67.367 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -68.006 flat angles P-C4'-P energy: -51.953 tors. eta vs tors. theta energy: -93.108 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1268.966253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.966253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.301958 (E_RNA) where: Base-Base interactions energy: -939.071 where: short stacking energy: -356.078 Base-Backbone interact. energy: -1.605 local terms energy: -328.625668 where: bonds (distance) C4'-P energy: -63.994 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -87.177 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: 122 Temperature: 1.000000 Total energy: -1242.328602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.328602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.604835 (E_RNA) where: Base-Base interactions energy: -902.748 where: short stacking energy: -337.859 Base-Backbone interact. energy: -3.530 local terms energy: -337.326466 where: bonds (distance) C4'-P energy: -63.926 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -90.345 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1216.548824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.548824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.941834 (E_RNA) where: Base-Base interactions energy: -880.441 where: short stacking energy: -354.127 Base-Backbone interact. energy: -1.636 local terms energy: -334.864903 where: bonds (distance) C4'-P energy: -65.399 bonds (distance) P-C4' energy: -59.996 flat angles C4'-P-C4' energy: -76.593 flat angles P-C4'-P energy: -50.663 tors. eta vs tors. theta energy: -82.214 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1160.808303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.808303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.458194 (E_RNA) where: Base-Base interactions energy: -850.454 where: short stacking energy: -311.515 Base-Backbone interact. energy: -3.634 local terms energy: -307.369547 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -64.348 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -77.981 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1165.691223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.691223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.697877 (E_RNA) where: Base-Base interactions energy: -853.059 where: short stacking energy: -331.345 Base-Backbone interact. energy: -0.903 local terms energy: -312.735817 where: bonds (distance) C4'-P energy: -57.039 bonds (distance) P-C4' energy: -55.427 flat angles C4'-P-C4' energy: -75.310 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1116.079759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.079759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.654048 (E_RNA) where: Base-Base interactions energy: -826.783 where: short stacking energy: -312.412 Base-Backbone interact. energy: 4.813 local terms energy: -295.684700 where: bonds (distance) C4'-P energy: -54.542 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -72.172 flat angles P-C4'-P energy: -49.926 tors. eta vs tors. theta energy: -67.768 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1106.002077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.002077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.200312 (E_RNA) where: Base-Base interactions energy: -834.111 where: short stacking energy: -299.150 Base-Backbone interact. energy: 0.113 local terms energy: -273.201541 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -66.809 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: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1005.601735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.601735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.185519 (E_RNA) where: Base-Base interactions energy: -730.746 where: short stacking energy: -271.591 Base-Backbone interact. energy: -1.727 local terms energy: -279.712393 where: bonds (distance) C4'-P energy: -64.353 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -64.142 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -65.409 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -983.940448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.940448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.274993 (E_RNA) where: Base-Base interactions energy: -744.558 where: short stacking energy: -271.471 Base-Backbone interact. energy: 1.357 local terms energy: -245.073921 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1305.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.976383 (E_RNA) where: Base-Base interactions energy: -956.936 where: short stacking energy: -369.122 Base-Backbone interact. energy: -2.476 local terms energy: -346.564913 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -54.668 tors. eta vs tors. theta energy: -89.054 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: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1263.013021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.013021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.752618 (E_RNA) where: Base-Base interactions energy: -923.518 where: short stacking energy: -348.264 Base-Backbone interact. energy: 1.737 local terms energy: -341.971768 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -74.735 flat angles C4'-P-C4' energy: -67.450 flat angles P-C4'-P energy: -44.624 tors. eta vs tors. theta energy: -94.072 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1220.316100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.316100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.043828 (E_RNA) where: Base-Base interactions energy: -920.559 where: short stacking energy: -355.566 Base-Backbone interact. energy: 5.387 local terms energy: -305.872106 where: bonds (distance) C4'-P energy: -60.353 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -76.392 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: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1189.571420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.571420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.248383 (E_RNA) where: Base-Base interactions energy: -876.332 where: short stacking energy: -349.292 Base-Backbone interact. energy: 3.169 local terms energy: -317.085266 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -63.316 flat angles P-C4'-P energy: -55.462 tors. eta vs tors. theta energy: -83.841 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1189.450991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.450991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.103363 (E_RNA) where: Base-Base interactions energy: -880.220 where: short stacking energy: -332.741 Base-Backbone interact. energy: -0.476 local terms energy: -309.407109 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -57.100 flat angles C4'-P-C4' energy: -68.505 flat angles P-C4'-P energy: -55.644 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1157.493017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.493017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.382989 (E_RNA) where: Base-Base interactions energy: -855.856 where: short stacking energy: -330.852 Base-Backbone interact. energy: -0.735 local terms energy: -301.791565 where: bonds (distance) C4'-P energy: -51.496 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -43.542 tors. eta vs tors. theta energy: -80.785 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1134.017085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.017085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.788761 (E_RNA) where: Base-Base interactions energy: -829.127 where: short stacking energy: -321.698 Base-Backbone interact. energy: -1.093 local terms energy: -304.568444 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -75.890 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1094.386461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.386461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.773645 (E_RNA) where: Base-Base interactions energy: -798.226 where: short stacking energy: -301.362 Base-Backbone interact. energy: -1.347 local terms energy: -296.201467 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -69.184 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -68.295 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: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -971.164000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.164000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.747150 (E_RNA) where: Base-Base interactions energy: -720.740 where: short stacking energy: -284.994 Base-Backbone interact. energy: -1.801 local terms energy: -255.206291 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -967.947889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.947889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.556195 (E_RNA) where: Base-Base interactions energy: -705.729 where: short stacking energy: -274.370 Base-Backbone interact. energy: -1.502 local terms energy: -270.325447 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -57.953 flat angles C4'-P-C4' energy: -72.937 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 9.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1304.061816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.061816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.878108 (E_RNA) where: Base-Base interactions energy: -951.752 where: short stacking energy: -374.041 Base-Backbone interact. energy: -2.875 local terms energy: -350.251669 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -68.810 flat angles C4'-P-C4' energy: -74.547 flat angles P-C4'-P energy: -54.961 tors. eta vs tors. theta energy: -95.529 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: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1286.528620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.528620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.033982 (E_RNA) where: Base-Base interactions energy: -939.063 where: short stacking energy: -359.887 Base-Backbone interact. energy: -1.363 local terms energy: -346.607578 where: bonds (distance) C4'-P energy: -67.091 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -77.974 flat angles P-C4'-P energy: -52.067 tors. eta vs tors. theta energy: -90.647 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1232.043653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.043653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.965244 (E_RNA) where: Base-Base interactions energy: -898.979 where: short stacking energy: -355.178 Base-Backbone interact. energy: -0.298 local terms energy: -333.688748 where: bonds (distance) C4'-P energy: -56.230 bonds (distance) P-C4' energy: -64.212 flat angles C4'-P-C4' energy: -72.173 flat angles P-C4'-P energy: -54.726 tors. eta vs tors. theta energy: -86.348 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1214.837102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.837102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.832492 (E_RNA) where: Base-Base interactions energy: -906.392 where: short stacking energy: -350.772 Base-Backbone interact. energy: 0.492 local terms energy: -309.932643 where: bonds (distance) C4'-P energy: -56.618 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -48.930 tors. eta vs tors. theta energy: -75.577 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1220.460312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.460312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.166739 (E_RNA) where: Base-Base interactions energy: -880.084 where: short stacking energy: -349.586 Base-Backbone interact. energy: 0.212 local terms energy: -341.294504 where: bonds (distance) C4'-P energy: -66.058 bonds (distance) P-C4' energy: -75.271 flat angles C4'-P-C4' energy: -66.489 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -90.944 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1156.845174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.845174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.604589 (E_RNA) where: Base-Base interactions energy: -842.319 where: short stacking energy: -319.532 Base-Backbone interact. energy: -1.036 local terms energy: -314.249588 where: bonds (distance) C4'-P energy: -57.290 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -72.744 flat angles P-C4'-P energy: -43.686 tors. eta vs tors. theta energy: -81.305 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1131.970248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.657157 (E_RNA) where: Base-Base interactions energy: -827.704 where: short stacking energy: -307.625 Base-Backbone interact. energy: -3.226 local terms energy: -301.727001 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -75.283 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1096.100637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.100637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.384629 (E_RNA) where: Base-Base interactions energy: -823.885 where: short stacking energy: -307.306 Base-Backbone interact. energy: -2.983 local terms energy: -270.516012 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -73.686 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: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -973.319352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.319352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.941914 (E_RNA) where: Base-Base interactions energy: -721.535 where: short stacking energy: -274.685 Base-Backbone interact. energy: -2.671 local terms energy: -256.736698 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -926.392845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.392845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.660182 (E_RNA) where: Base-Base interactions energy: -733.377 where: short stacking energy: -268.550 Base-Backbone interact. energy: 4.325 local terms energy: -202.607740 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1308.299063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.299063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.742413 (E_RNA) where: Base-Base interactions energy: -949.503 where: short stacking energy: -372.395 Base-Backbone interact. energy: -3.892 local terms energy: -355.347402 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -69.433 flat angles C4'-P-C4' energy: -79.254 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -95.897 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1245.020257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.020257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.609331 (E_RNA) where: Base-Base interactions energy: -885.359 where: short stacking energy: -333.560 Base-Backbone interact. energy: -4.436 local terms energy: -355.814670 where: bonds (distance) C4'-P energy: -68.107 bonds (distance) P-C4' energy: -67.355 flat angles C4'-P-C4' energy: -77.969 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -88.980 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1259.264868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.264868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.581682 (E_RNA) where: Base-Base interactions energy: -909.959 where: short stacking energy: -355.396 Base-Backbone interact. energy: -3.661 local terms energy: -346.961450 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -78.881 flat angles P-C4'-P energy: -47.845 tors. eta vs tors. theta energy: -86.790 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: 125 Temperature: 1.050000 Total energy: -1219.026750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.026750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.325291 (E_RNA) where: Base-Base interactions energy: -894.363 where: short stacking energy: -328.603 Base-Backbone interact. energy: -3.286 local terms energy: -321.675861 where: bonds (distance) C4'-P energy: -57.355 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -74.532 flat angles P-C4'-P energy: -52.944 tors. eta vs tors. theta energy: -77.506 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1182.628648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.628648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.741318 (E_RNA) where: Base-Base interactions energy: -843.035 where: short stacking energy: -325.647 Base-Backbone interact. energy: 0.081 local terms energy: -340.787106 where: bonds (distance) C4'-P energy: -62.695 bonds (distance) P-C4' energy: -68.682 flat angles C4'-P-C4' energy: -71.664 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -84.079 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1148.245982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.245982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.801726 (E_RNA) where: Base-Base interactions energy: -834.830 where: short stacking energy: -316.617 Base-Backbone interact. energy: -1.334 local terms energy: -313.637651 where: bonds (distance) C4'-P energy: -57.480 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -75.056 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -79.344 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: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1117.592355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.592355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.514866 (E_RNA) where: Base-Base interactions energy: -828.913 where: short stacking energy: -307.696 Base-Backbone interact. energy: -3.461 local terms energy: -286.140934 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -58.413 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -48.816 tors. eta vs tors. theta energy: -71.491 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: 125 Temperature: 1.250000 Total energy: -1092.947945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.947945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.266269 (E_RNA) where: Base-Base interactions energy: -796.469 where: short stacking energy: -304.689 Base-Backbone interact. energy: -2.904 local terms energy: -294.893470 where: bonds (distance) C4'-P energy: -67.025 bonds (distance) P-C4' energy: -61.396 flat angles C4'-P-C4' energy: -58.174 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -79.491 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: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1007.511771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.511771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.916194 (E_RNA) where: Base-Base interactions energy: -729.919 where: short stacking energy: -276.406 Base-Backbone interact. energy: 3.574 local terms energy: -285.571859 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -67.858 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -950.605804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.605804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.277775 (E_RNA) where: Base-Base interactions energy: -697.651 where: short stacking energy: -252.924 Base-Backbone interact. energy: 0.862 local terms energy: -261.489133 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1270.945262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.945262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.469732 (E_RNA) where: Base-Base interactions energy: -930.094 where: short stacking energy: -356.317 Base-Backbone interact. energy: -1.660 local terms energy: -339.716450 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -75.519 flat angles P-C4'-P energy: -47.579 tors. eta vs tors. theta energy: -85.720 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: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1275.206580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.206580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.164710 (E_RNA) where: Base-Base interactions energy: -929.953 where: short stacking energy: -354.180 Base-Backbone interact. energy: -3.546 local terms energy: -342.666048 where: bonds (distance) C4'-P energy: -67.711 bonds (distance) P-C4' energy: -75.174 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -41.264 tors. eta vs tors. theta energy: -94.024 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1254.418922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.418922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.770449 (E_RNA) where: Base-Base interactions energy: -929.058 where: short stacking energy: -368.842 Base-Backbone interact. energy: -2.322 local terms energy: -323.389621 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -61.929 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -91.209 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1197.977329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.977329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.088535 (E_RNA) where: Base-Base interactions energy: -886.848 where: short stacking energy: -329.344 Base-Backbone interact. energy: -3.459 local terms energy: -308.782212 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -61.303 flat angles C4'-P-C4' energy: -68.080 flat angles P-C4'-P energy: -44.720 tors. eta vs tors. theta energy: -79.759 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1186.428164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.428164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.156335 (E_RNA) where: Base-Base interactions energy: -869.489 where: short stacking energy: -334.489 Base-Backbone interact. energy: 0.282 local terms energy: -317.948974 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -62.549 flat angles C4'-P-C4' energy: -66.544 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -83.089 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: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1153.797073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.797073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.404239 (E_RNA) where: Base-Base interactions energy: -862.917 where: short stacking energy: -324.679 Base-Backbone interact. energy: 1.221 local terms energy: -292.708196 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -41.458 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1150.986560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.986560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.199091 (E_RNA) where: Base-Base interactions energy: -845.894 where: short stacking energy: -324.009 Base-Backbone interact. energy: -1.413 local terms energy: -304.891192 where: bonds (distance) C4'-P energy: -62.909 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -56.363 tors. eta vs tors. theta energy: -82.438 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: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1079.629787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.629787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.070434 (E_RNA) where: Base-Base interactions energy: -792.627 where: short stacking energy: -290.521 Base-Backbone interact. energy: 0.016 local terms energy: -287.458756 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -59.671 flat angles C4'-P-C4' energy: -61.121 flat angles P-C4'-P energy: -40.818 tors. eta vs tors. theta energy: -67.186 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: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -990.703881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.703881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.146824 (E_RNA) where: Base-Base interactions energy: -741.911 where: short stacking energy: -298.237 Base-Backbone interact. energy: -3.268 local terms energy: -253.968406 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -47.305 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -903.144684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.144684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.627602 (E_RNA) where: Base-Base interactions energy: -688.530 where: short stacking energy: -256.071 Base-Backbone interact. energy: -0.989 local terms energy: -229.108653 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 15.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1275.874220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.874220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.582350 (E_RNA) where: Base-Base interactions energy: -924.480 where: short stacking energy: -365.629 Base-Backbone interact. energy: -1.083 local terms energy: -351.019687 where: bonds (distance) C4'-P energy: -68.244 bonds (distance) P-C4' energy: -65.178 flat angles C4'-P-C4' energy: -79.611 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1250.057030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.057030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.576034 (E_RNA) where: Base-Base interactions energy: -904.921 where: short stacking energy: -340.838 Base-Backbone interact. energy: -0.591 local terms energy: -345.064547 where: bonds (distance) C4'-P energy: -58.374 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -78.540 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -95.980 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1254.608565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.608565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.304765 (E_RNA) where: Base-Base interactions energy: -913.683 where: short stacking energy: -359.926 Base-Backbone interact. energy: -3.572 local terms energy: -338.050128 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -60.952 flat angles C4'-P-C4' energy: -69.582 flat angles P-C4'-P energy: -51.416 tors. eta vs tors. theta energy: -99.400 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1210.916875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.916875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.859214 (E_RNA) where: Base-Base interactions energy: -901.460 where: short stacking energy: -344.995 Base-Backbone interact. energy: 2.226 local terms energy: -312.625267 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -59.224 flat angles C4'-P-C4' energy: -67.822 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -85.161 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: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1179.642069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.642069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.068076 (E_RNA) where: Base-Base interactions energy: -857.178 where: short stacking energy: -324.145 Base-Backbone interact. energy: 1.534 local terms energy: -324.424078 where: bonds (distance) C4'-P energy: -60.890 bonds (distance) P-C4' energy: -57.014 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -84.777 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: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1151.222672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.222672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.785455 (E_RNA) where: Base-Base interactions energy: -841.239 where: short stacking energy: -332.387 Base-Backbone interact. energy: 0.661 local terms energy: -311.207340 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -43.619 tors. eta vs tors. theta energy: -81.901 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: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1105.306460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.306460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.602482 (E_RNA) where: Base-Base interactions energy: -818.189 where: short stacking energy: -296.820 Base-Backbone interact. energy: -0.040 local terms energy: -287.373477 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -62.495 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -42.370 tors. eta vs tors. theta energy: -70.543 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: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1089.585190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.585190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.723373 (E_RNA) where: Base-Base interactions energy: -810.200 where: short stacking energy: -309.903 Base-Backbone interact. energy: -0.609 local terms energy: -279.914316 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -58.184 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -76.277 Dist. restrs. and SS energy: 1.138 (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: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -983.817070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.817070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.723472 (E_RNA) where: Base-Base interactions energy: -703.731 where: short stacking energy: -269.715 Base-Backbone interact. energy: 3.479 local terms energy: -291.471211 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -79.078 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -912.327332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.327332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.694303 (E_RNA) where: Base-Base interactions energy: -662.668 where: short stacking energy: -240.880 Base-Backbone interact. energy: 1.165 local terms energy: -268.191977 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -61.048 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -56.401 Dist. restrs. and SS energy: 17.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1285.639553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.639553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.961394 (E_RNA) where: Base-Base interactions energy: -930.413 where: short stacking energy: -365.058 Base-Backbone interact. energy: -1.464 local terms energy: -354.085004 where: bonds (distance) C4'-P energy: -67.465 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -54.063 tors. eta vs tors. theta energy: -90.662 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1269.425258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.425258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.254041 (E_RNA) where: Base-Base interactions energy: -925.614 where: short stacking energy: -338.953 Base-Backbone interact. energy: -2.625 local terms energy: -342.014765 where: bonds (distance) C4'-P energy: -59.373 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -72.452 flat angles P-C4'-P energy: -49.478 tors. eta vs tors. theta energy: -94.946 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1253.883619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.883619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.322344 (E_RNA) where: Base-Base interactions energy: -927.871 where: short stacking energy: -350.155 Base-Backbone interact. energy: -2.350 local terms energy: -324.101761 where: bonds (distance) C4'-P energy: -57.514 bonds (distance) P-C4' energy: -59.152 flat angles C4'-P-C4' energy: -68.355 flat angles P-C4'-P energy: -51.740 tors. eta vs tors. theta energy: -87.340 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1208.619061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.619061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.323674 (E_RNA) where: Base-Base interactions energy: -902.949 where: short stacking energy: -339.505 Base-Backbone interact. energy: -1.722 local terms energy: -304.652833 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -59.677 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -84.477 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1190.950542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.950542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.695197 (E_RNA) where: Base-Base interactions energy: -878.523 where: short stacking energy: -331.522 Base-Backbone interact. energy: -2.029 local terms energy: -311.143425 where: bonds (distance) C4'-P energy: -54.294 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -74.812 flat angles P-C4'-P energy: -39.645 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1155.924222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.924222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.838900 (E_RNA) where: Base-Base interactions energy: -854.752 where: short stacking energy: -324.060 Base-Backbone interact. energy: 3.593 local terms energy: -305.680123 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -60.388 flat angles C4'-P-C4' energy: -67.065 flat angles P-C4'-P energy: -43.790 tors. eta vs tors. theta energy: -75.414 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1118.846589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.846589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.343358 (E_RNA) where: Base-Base interactions energy: -823.982 where: short stacking energy: -313.648 Base-Backbone interact. energy: -0.998 local terms energy: -294.362881 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -77.716 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: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1103.467633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.467633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.347960 (E_RNA) where: Base-Base interactions energy: -821.667 where: short stacking energy: -309.372 Base-Backbone interact. energy: -1.544 local terms energy: -281.136325 where: bonds (distance) C4'-P energy: -57.253 bonds (distance) P-C4' energy: -59.295 flat angles C4'-P-C4' energy: -58.705 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -73.500 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: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -997.004042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.004042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.834746 (E_RNA) where: Base-Base interactions energy: -748.669 where: short stacking energy: -295.365 Base-Backbone interact. energy: -0.869 local terms energy: -253.297128 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -61.243 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -934.843271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.843271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.010995 (E_RNA) where: Base-Base interactions energy: -707.303 where: short stacking energy: -256.352 Base-Backbone interact. energy: -3.712 local terms energy: -229.996402 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -48.946 flat angles C4'-P-C4' energy: -57.989 flat angles P-C4'-P energy: -41.400 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 6.168 (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: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1290.441962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.441962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.973671 (E_RNA) where: Base-Base interactions energy: -924.636 where: short stacking energy: -376.875 Base-Backbone interact. energy: -1.116 local terms energy: -365.222477 where: bonds (distance) C4'-P energy: -69.676 bonds (distance) P-C4' energy: -66.990 flat angles C4'-P-C4' energy: -78.725 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -96.105 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: 129 Temperature: 0.950000 Total energy: -1271.177452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.177452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.697702 (E_RNA) where: Base-Base interactions energy: -920.463 where: short stacking energy: -349.386 Base-Backbone interact. energy: -2.780 local terms energy: -348.453815 where: bonds (distance) C4'-P energy: -64.700 bonds (distance) P-C4' energy: -66.652 flat angles C4'-P-C4' energy: -72.255 flat angles P-C4'-P energy: -53.857 tors. eta vs tors. theta energy: -90.990 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1239.345366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.345366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.686660 (E_RNA) where: Base-Base interactions energy: -914.375 where: short stacking energy: -343.600 Base-Backbone interact. energy: -0.740 local terms energy: -324.572072 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -71.905 flat angles C4'-P-C4' energy: -71.710 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -87.222 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1211.072419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.072419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.715026 (E_RNA) where: Base-Base interactions energy: -887.352 where: short stacking energy: -347.705 Base-Backbone interact. energy: -1.605 local terms energy: -322.757479 where: bonds (distance) C4'-P energy: -57.998 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -70.800 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -88.497 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1188.943835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.943835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.799070 (E_RNA) where: Base-Base interactions energy: -880.780 where: short stacking energy: -323.919 Base-Backbone interact. energy: 1.908 local terms energy: -310.927305 where: bonds (distance) C4'-P energy: -54.811 bonds (distance) P-C4' energy: -64.776 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -39.977 tors. eta vs tors. theta energy: -76.885 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: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1143.262294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.262294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.328344 (E_RNA) where: Base-Base interactions energy: -833.518 where: short stacking energy: -307.713 Base-Backbone interact. energy: -0.859 local terms energy: -309.951863 where: bonds (distance) C4'-P energy: -61.199 bonds (distance) P-C4' energy: -57.199 flat angles C4'-P-C4' energy: -69.529 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -72.012 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1112.519886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.519886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.542310 (E_RNA) where: Base-Base interactions energy: -821.532 where: short stacking energy: -306.412 Base-Backbone interact. energy: -1.245 local terms energy: -290.765061 where: bonds (distance) C4'-P energy: -63.110 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -67.870 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -69.187 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: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1090.927120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.927120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.987627 (E_RNA) where: Base-Base interactions energy: -797.871 where: short stacking energy: -309.399 Base-Backbone interact. energy: -1.521 local terms energy: -292.595816 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -61.678 flat angles C4'-P-C4' energy: -66.211 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -64.245 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1003.924472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.924472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.140074 (E_RNA) where: Base-Base interactions energy: -742.255 where: short stacking energy: -286.618 Base-Backbone interact. energy: -2.390 local terms energy: -264.495226 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -67.857 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -931.928247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.928247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.376989 (E_RNA) where: Base-Base interactions energy: -686.965 where: short stacking energy: -267.122 Base-Backbone interact. energy: -0.149 local terms energy: -257.262239 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -54.248 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 12.449 (S_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: -1277.289657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.289657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.943681 (E_RNA) where: Base-Base interactions energy: -931.233 where: short stacking energy: -364.564 Base-Backbone interact. energy: -2.518 local terms energy: -344.192438 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -66.829 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -85.439 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: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1270.994221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.994221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.907550 (E_RNA) where: Base-Base interactions energy: -925.068 where: short stacking energy: -366.388 Base-Backbone interact. energy: -1.194 local terms energy: -345.644863 where: bonds (distance) C4'-P energy: -65.078 bonds (distance) P-C4' energy: -73.911 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -43.146 tors. eta vs tors. theta energy: -99.371 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: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1243.100885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.100885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.328557 (E_RNA) where: Base-Base interactions energy: -925.842 where: short stacking energy: -358.596 Base-Backbone interact. energy: -2.282 local terms energy: -315.204405 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -61.548 flat angles C4'-P-C4' energy: -70.607 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -89.712 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1212.161900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.161900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.463223 (E_RNA) where: Base-Base interactions energy: -900.009 where: short stacking energy: -329.210 Base-Backbone interact. energy: -1.448 local terms energy: -311.006277 where: bonds (distance) C4'-P energy: -68.331 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -74.555 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1155.155888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.155888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.148960 (E_RNA) where: Base-Base interactions energy: -844.663 where: short stacking energy: -322.174 Base-Backbone interact. energy: -1.672 local terms energy: -309.813614 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -66.483 flat angles C4'-P-C4' energy: -69.942 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1147.096994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.096994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.638468 (E_RNA) where: Base-Base interactions energy: -855.617 where: short stacking energy: -329.519 Base-Backbone interact. energy: 0.088 local terms energy: -297.109346 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -43.274 tors. eta vs tors. theta energy: -84.157 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1109.254774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.254774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.280155 (E_RNA) where: Base-Base interactions energy: -828.681 where: short stacking energy: -310.244 Base-Backbone interact. energy: 3.624 local terms energy: -285.222753 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -56.527 flat angles C4'-P-C4' energy: -65.073 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -68.977 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1070.456787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.456787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.584511 (E_RNA) where: Base-Base interactions energy: -782.821 where: short stacking energy: -296.775 Base-Backbone interact. energy: -0.909 local terms energy: -288.854545 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1008.810582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.810582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.470902 (E_RNA) where: Base-Base interactions energy: -753.859 where: short stacking energy: -293.261 Base-Backbone interact. energy: -0.907 local terms energy: -258.705387 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -63.715 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -909.300074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.300074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.664842 (E_RNA) where: Base-Base interactions energy: -669.556 where: short stacking energy: -242.137 Base-Backbone interact. energy: 3.194 local terms energy: -247.302943 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 4.365 (S_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: -1288.677394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.677394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.394341 (E_RNA) where: Base-Base interactions energy: -946.086 where: short stacking energy: -359.102 Base-Backbone interact. energy: 1.150 local terms energy: -344.458207 where: bonds (distance) C4'-P energy: -64.269 bonds (distance) P-C4' energy: -63.476 flat angles C4'-P-C4' energy: -77.533 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -84.666 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1276.711686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.711686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.785570 (E_RNA) where: Base-Base interactions energy: -910.488 where: short stacking energy: -365.777 Base-Backbone interact. energy: -2.530 local terms energy: -364.766737 where: bonds (distance) C4'-P energy: -65.986 bonds (distance) P-C4' energy: -70.891 flat angles C4'-P-C4' energy: -79.637 flat angles P-C4'-P energy: -53.909 tors. eta vs tors. theta energy: -94.344 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1265.890091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.890091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.606479 (E_RNA) where: Base-Base interactions energy: -918.190 where: short stacking energy: -353.204 Base-Backbone interact. energy: -1.456 local terms energy: -346.961221 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -68.863 flat angles C4'-P-C4' energy: -80.971 flat angles P-C4'-P energy: -53.699 tors. eta vs tors. theta energy: -85.160 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1196.987655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.987655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.108086 (E_RNA) where: Base-Base interactions energy: -876.051 where: short stacking energy: -335.462 Base-Backbone interact. energy: -0.154 local terms energy: -321.903122 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -67.102 flat angles C4'-P-C4' energy: -68.306 flat angles P-C4'-P energy: -46.445 tors. eta vs tors. theta energy: -80.039 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1157.122588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.122588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.772824 (E_RNA) where: Base-Base interactions energy: -850.029 where: short stacking energy: -319.725 Base-Backbone interact. energy: -2.476 local terms energy: -305.267386 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -54.270 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -77.840 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: 131 Temperature: 1.150000 Total energy: -1149.902577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.902577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.827122 (E_RNA) where: Base-Base interactions energy: -848.443 where: short stacking energy: -322.564 Base-Backbone interact. energy: -1.645 local terms energy: -300.739581 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -68.015 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -84.624 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1101.438690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.438690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.985708 (E_RNA) where: Base-Base interactions energy: -818.280 where: short stacking energy: -315.896 Base-Backbone interact. energy: -0.831 local terms energy: -283.874656 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -80.437 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1033.821722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.821722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.789987 (E_RNA) where: Base-Base interactions energy: -760.379 where: short stacking energy: -296.245 Base-Backbone interact. energy: 8.232 local terms energy: -287.643009 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -63.794 flat angles P-C4'-P energy: -57.163 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1048.692890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.692890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.525946 (E_RNA) where: Base-Base interactions energy: -760.927 where: short stacking energy: -290.649 Base-Backbone interact. energy: -1.980 local terms energy: -288.619492 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -921.356249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.356249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.816037 (E_RNA) where: Base-Base interactions energy: -669.916 where: short stacking energy: -265.802 Base-Backbone interact. energy: -0.085 local terms energy: -273.815301 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -54.925 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: 22.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1298.747952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.747952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.340652 (E_RNA) where: Base-Base interactions energy: -937.186 where: short stacking energy: -370.094 Base-Backbone interact. energy: -2.095 local terms energy: -360.059884 where: bonds (distance) C4'-P energy: -62.174 bonds (distance) P-C4' energy: -70.786 flat angles C4'-P-C4' energy: -79.283 flat angles P-C4'-P energy: -51.009 tors. eta vs tors. theta energy: -96.807 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: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1261.341363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.341363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.984670 (E_RNA) where: Base-Base interactions energy: -912.272 where: short stacking energy: -351.641 Base-Backbone interact. energy: 0.613 local terms energy: -350.326185 where: bonds (distance) C4'-P energy: -73.562 bonds (distance) P-C4' energy: -67.778 flat angles C4'-P-C4' energy: -73.849 flat angles P-C4'-P energy: -51.587 tors. eta vs tors. theta energy: -83.550 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: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1254.147901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.147901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.097583 (E_RNA) where: Base-Base interactions energy: -922.725 where: short stacking energy: -346.104 Base-Backbone interact. energy: -1.547 local terms energy: -330.825850 where: bonds (distance) C4'-P energy: -71.454 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -84.945 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: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1203.876201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.876201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.400570 (E_RNA) where: Base-Base interactions energy: -865.543 where: short stacking energy: -333.906 Base-Backbone interact. energy: -2.112 local terms energy: -336.746123 where: bonds (distance) C4'-P energy: -65.813 bonds (distance) P-C4' energy: -68.247 flat angles C4'-P-C4' energy: -76.133 flat angles P-C4'-P energy: -45.505 tors. eta vs tors. theta energy: -81.049 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: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1177.999725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.999725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.693221 (E_RNA) where: Base-Base interactions energy: -868.456 where: short stacking energy: -325.319 Base-Backbone interact. energy: -0.011 local terms energy: -310.226016 where: bonds (distance) C4'-P energy: -65.722 bonds (distance) P-C4' energy: -63.132 flat angles C4'-P-C4' energy: -57.915 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -82.721 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1123.782339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.782339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.519687 (E_RNA) where: Base-Base interactions energy: -843.543 where: short stacking energy: -319.906 Base-Backbone interact. energy: -2.150 local terms energy: -278.827324 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -76.874 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -63.890 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: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1137.655555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.655555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.104965 (E_RNA) where: Base-Base interactions energy: -821.697 where: short stacking energy: -319.160 Base-Backbone interact. energy: 2.349 local terms energy: -319.756525 where: bonds (distance) C4'-P energy: -61.095 bonds (distance) P-C4' energy: -66.073 flat angles C4'-P-C4' energy: -70.715 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -73.767 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: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1046.069156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.069156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.510771 (E_RNA) where: Base-Base interactions energy: -759.310 where: short stacking energy: -289.355 Base-Backbone interact. energy: -2.115 local terms energy: -287.085671 where: bonds (distance) C4'-P energy: -69.515 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 2.442 (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: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1056.759550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.759550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.068084 (E_RNA) where: Base-Base interactions energy: -803.674 where: short stacking energy: -295.420 Base-Backbone interact. energy: -1.950 local terms energy: -252.443834 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -39.367 tors. eta vs tors. theta energy: -61.056 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -917.817347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.817347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.891381 (E_RNA) where: Base-Base interactions energy: -674.805 where: short stacking energy: -268.676 Base-Backbone interact. energy: 2.734 local terms energy: -255.819714 where: bonds (distance) C4'-P energy: -55.333 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -54.117 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 10.074 (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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1290.941431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.941431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.496466 (E_RNA) where: Base-Base interactions energy: -916.790 where: short stacking energy: -363.657 Base-Backbone interact. energy: -2.248 local terms energy: -372.457858 where: bonds (distance) C4'-P energy: -72.146 bonds (distance) P-C4' energy: -73.979 flat angles C4'-P-C4' energy: -79.024 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -97.928 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1267.581298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.581298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.200031 (E_RNA) where: Base-Base interactions energy: -934.592 where: short stacking energy: -365.543 Base-Backbone interact. energy: 1.799 local terms energy: -335.407168 where: bonds (distance) C4'-P energy: -71.099 bonds (distance) P-C4' energy: -75.222 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -83.261 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1236.115242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.039318 (E_RNA) where: Base-Base interactions energy: -891.447 where: short stacking energy: -333.878 Base-Backbone interact. energy: -2.821 local terms energy: -342.771313 where: bonds (distance) C4'-P energy: -69.968 bonds (distance) P-C4' energy: -70.360 flat angles C4'-P-C4' energy: -79.237 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -81.763 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1197.186855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.186855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.134118 (E_RNA) where: Base-Base interactions energy: -877.894 where: short stacking energy: -335.035 Base-Backbone interact. energy: 1.874 local terms energy: -322.113563 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -54.325 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -84.127 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: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1187.429047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.429047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.593293 (E_RNA) where: Base-Base interactions energy: -880.585 where: short stacking energy: -314.799 Base-Backbone interact. energy: -3.913 local terms energy: -304.094854 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -61.928 flat angles C4'-P-C4' energy: -69.637 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -68.928 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1172.176018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.176018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.006091 (E_RNA) where: Base-Base interactions energy: -857.451 where: short stacking energy: -340.759 Base-Backbone interact. energy: -3.425 local terms energy: -312.129635 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -62.226 flat angles C4'-P-C4' energy: -65.237 flat angles P-C4'-P energy: -46.958 tors. eta vs tors. theta energy: -81.476 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1116.816078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.816078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.549120 (E_RNA) where: Base-Base interactions energy: -831.722 where: short stacking energy: -318.826 Base-Backbone interact. energy: -2.035 local terms energy: -283.791901 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -58.699 flat angles C4'-P-C4' energy: -66.152 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1082.985058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.985058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.516596 (E_RNA) where: Base-Base interactions energy: -800.072 where: short stacking energy: -293.057 Base-Backbone interact. energy: 1.239 local terms energy: -285.683944 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -63.254 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -67.388 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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1027.419171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.419171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.689996 (E_RNA) where: Base-Base interactions energy: -741.416 where: short stacking energy: -279.912 Base-Backbone interact. energy: -1.587 local terms energy: -293.687478 where: bonds (distance) C4'-P energy: -57.279 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -43.470 tors. eta vs tors. theta energy: -65.005 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -880.923994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.923994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.415523 (E_RNA) where: Base-Base interactions energy: -651.788 where: short stacking energy: -240.442 Base-Backbone interact. energy: -1.069 local terms energy: -236.558199 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1277.617943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.617943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.789053 (E_RNA) where: Base-Base interactions energy: -937.276 where: short stacking energy: -357.538 Base-Backbone interact. energy: 4.181 local terms energy: -344.693821 where: bonds (distance) C4'-P energy: -68.675 bonds (distance) P-C4' energy: -70.630 flat angles C4'-P-C4' energy: -71.803 flat angles P-C4'-P energy: -48.117 tors. eta vs tors. theta energy: -85.469 Dist. restrs. and SS energy: 0.171 (S_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: -1267.579199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.579199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.351189 (E_RNA) where: Base-Base interactions energy: -918.909 where: short stacking energy: -358.271 Base-Backbone interact. energy: -1.164 local terms energy: -348.277887 where: bonds (distance) C4'-P energy: -70.491 bonds (distance) P-C4' energy: -71.178 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -89.014 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1228.785820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.785820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.631144 (E_RNA) where: Base-Base interactions energy: -891.110 where: short stacking energy: -345.061 Base-Backbone interact. energy: -0.381 local terms energy: -338.140276 where: bonds (distance) C4'-P energy: -58.583 bonds (distance) P-C4' energy: -73.120 flat angles C4'-P-C4' energy: -78.491 flat angles P-C4'-P energy: -47.792 tors. eta vs tors. theta energy: -80.154 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1199.555885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.555885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.940722 (E_RNA) where: Base-Base interactions energy: -887.800 where: short stacking energy: -355.261 Base-Backbone interact. energy: 0.175 local terms energy: -313.315873 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -55.370 flat angles C4'-P-C4' energy: -67.783 flat angles P-C4'-P energy: -52.527 tors. eta vs tors. theta energy: -82.590 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1162.849233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.849233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.454417 (E_RNA) where: Base-Base interactions energy: -849.910 where: short stacking energy: -320.802 Base-Backbone interact. energy: -1.292 local terms energy: -313.253096 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -63.025 flat angles C4'-P-C4' energy: -68.284 flat angles P-C4'-P energy: -44.660 tors. eta vs tors. theta energy: -79.067 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1141.883998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.883998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.604569 (E_RNA) where: Base-Base interactions energy: -846.414 where: short stacking energy: -320.398 Base-Backbone interact. energy: 1.593 local terms energy: -297.783652 where: bonds (distance) C4'-P energy: -57.287 bonds (distance) P-C4' energy: -68.120 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -48.624 tors. eta vs tors. theta energy: -75.309 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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1121.908527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.908527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.757437 (E_RNA) where: Base-Base interactions energy: -844.954 where: short stacking energy: -318.916 Base-Backbone interact. energy: -0.042 local terms energy: -278.761248 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -42.408 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 1.849 (S_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: 134 Temperature: 1.250000 Total energy: -1073.551039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.551039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.855509 (E_RNA) where: Base-Base interactions energy: -778.653 where: short stacking energy: -287.185 Base-Backbone interact. energy: -1.711 local terms energy: -294.491054 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -67.661 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -69.101 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: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1029.633242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.633242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.971172 (E_RNA) where: Base-Base interactions energy: -728.490 where: short stacking energy: -274.456 Base-Backbone interact. energy: -0.221 local terms energy: -305.259947 where: bonds (distance) C4'-P energy: -66.404 bonds (distance) P-C4' energy: -66.547 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -69.508 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -948.336890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.336890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.417286 (E_RNA) where: Base-Base interactions energy: -694.174 where: short stacking energy: -248.526 Base-Backbone interact. energy: -2.651 local terms energy: -256.592060 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1285.056834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.056834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.669973 (E_RNA) where: Base-Base interactions energy: -946.453 where: short stacking energy: -365.746 Base-Backbone interact. energy: 3.961 local terms energy: -343.177256 where: bonds (distance) C4'-P energy: -66.415 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -73.811 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -94.267 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1253.565789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.565789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.150325 (E_RNA) where: Base-Base interactions energy: -898.438 where: short stacking energy: -361.195 Base-Backbone interact. energy: -2.128 local terms energy: -353.584610 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -68.877 flat angles C4'-P-C4' energy: -69.612 flat angles P-C4'-P energy: -55.487 tors. eta vs tors. theta energy: -94.382 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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1239.886156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.886156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.190052 (E_RNA) where: Base-Base interactions energy: -911.004 where: short stacking energy: -356.478 Base-Backbone interact. energy: -0.123 local terms energy: -330.062084 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -69.835 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -83.305 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1224.612950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.612950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.760340 (E_RNA) where: Base-Base interactions energy: -896.009 where: short stacking energy: -344.278 Base-Backbone interact. energy: -4.090 local terms energy: -325.662020 where: bonds (distance) C4'-P energy: -66.738 bonds (distance) P-C4' energy: -65.042 flat angles C4'-P-C4' energy: -67.958 flat angles P-C4'-P energy: -53.076 tors. eta vs tors. theta energy: -72.849 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1204.401062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.401062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.205822 (E_RNA) where: Base-Base interactions energy: -875.028 where: short stacking energy: -344.439 Base-Backbone interact. energy: -1.319 local terms energy: -328.859067 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -83.038 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: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1129.203287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.203287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.785251 (E_RNA) where: Base-Base interactions energy: -812.292 where: short stacking energy: -311.493 Base-Backbone interact. energy: 0.096 local terms energy: -317.588872 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -73.435 flat angles P-C4'-P energy: -46.581 tors. eta vs tors. theta energy: -81.052 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1101.398378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.398378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.992348 (E_RNA) where: Base-Base interactions energy: -782.905 where: short stacking energy: -289.291 Base-Backbone interact. energy: 0.304 local terms energy: -320.391291 where: bonds (distance) C4'-P energy: -68.638 bonds (distance) P-C4' energy: -67.312 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -38.882 tors. eta vs tors. theta energy: -77.863 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1065.694318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.694318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.568947 (E_RNA) where: Base-Base interactions energy: -782.199 where: short stacking energy: -288.689 Base-Backbone interact. energy: 4.113 local terms energy: -291.482755 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -72.083 flat angles P-C4'-P energy: -41.860 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: 3.875 (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: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1043.292250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.292250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.205316 (E_RNA) where: Base-Base interactions energy: -780.001 where: short stacking energy: -291.175 Base-Backbone interact. energy: 0.513 local terms energy: -265.717878 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -68.840 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: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -906.161895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.161895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.009267 (E_RNA) where: Base-Base interactions energy: -670.051 where: short stacking energy: -243.246 Base-Backbone interact. energy: -1.835 local terms energy: -247.122560 where: bonds (distance) C4'-P energy: -56.822 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -37.892 tors. eta vs tors. theta energy: -57.575 Dist. restrs. and SS energy: 12.847 (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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1296.476215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.476215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.081807 (E_RNA) where: Base-Base interactions energy: -943.110 where: short stacking energy: -364.783 Base-Backbone interact. energy: -4.266 local terms energy: -349.705789 where: bonds (distance) C4'-P energy: -65.376 bonds (distance) P-C4' energy: -67.502 flat angles C4'-P-C4' energy: -75.737 flat angles P-C4'-P energy: -51.354 tors. eta vs tors. theta energy: -89.737 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: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1273.070194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.070194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.030519 (E_RNA) where: Base-Base interactions energy: -928.161 where: short stacking energy: -374.465 Base-Backbone interact. energy: -0.026 local terms energy: -345.843698 where: bonds (distance) C4'-P energy: -65.806 bonds (distance) P-C4' energy: -68.407 flat angles C4'-P-C4' energy: -74.079 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -95.187 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: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1265.315492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.315492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.126093 (E_RNA) where: Base-Base interactions energy: -950.749 where: short stacking energy: -360.571 Base-Backbone interact. energy: -1.568 local terms energy: -313.809099 where: bonds (distance) C4'-P energy: -58.781 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -75.792 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -83.637 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1214.207072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.207072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.525657 (E_RNA) where: Base-Base interactions energy: -901.696 where: short stacking energy: -353.211 Base-Backbone interact. energy: 0.946 local terms energy: -313.774899 where: bonds (distance) C4'-P energy: -56.951 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -78.938 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -83.850 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1206.786841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.786841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.311349 (E_RNA) where: Base-Base interactions energy: -875.004 where: short stacking energy: -328.071 Base-Backbone interact. energy: -3.451 local terms energy: -329.856547 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -68.470 flat angles C4'-P-C4' energy: -78.053 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -85.503 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1160.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.556206 (E_RNA) where: Base-Base interactions energy: -859.576 where: short stacking energy: -325.953 Base-Backbone interact. energy: -3.709 local terms energy: -298.270750 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -80.407 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1106.403522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.403522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.377112 (E_RNA) where: Base-Base interactions energy: -811.547 where: short stacking energy: -308.568 Base-Backbone interact. energy: -0.894 local terms energy: -294.935843 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -60.673 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -74.241 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1054.327825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.327825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.138024 (E_RNA) where: Base-Base interactions energy: -771.004 where: short stacking energy: -296.563 Base-Backbone interact. energy: 1.284 local terms energy: -287.417541 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -61.354 flat angles C4'-P-C4' energy: -65.208 flat angles P-C4'-P energy: -42.853 tors. eta vs tors. theta energy: -68.804 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1049.908776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.908776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.617260 (E_RNA) where: Base-Base interactions energy: -793.021 where: short stacking energy: -303.913 Base-Backbone interact. energy: -0.516 local terms energy: -258.080235 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -70.829 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -915.368709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.368709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.148012 (E_RNA) where: Base-Base interactions energy: -668.151 where: short stacking energy: -246.568 Base-Backbone interact. energy: -1.386 local terms energy: -260.611221 where: bonds (distance) C4'-P energy: -56.362 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 14.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1309.145463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.145463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.783219 (E_RNA) where: Base-Base interactions energy: -952.789 where: short stacking energy: -368.395 Base-Backbone interact. energy: -1.674 local terms energy: -355.320301 where: bonds (distance) C4'-P energy: -69.951 bonds (distance) P-C4' energy: -62.853 flat angles C4'-P-C4' energy: -81.964 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -89.494 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1296.635960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.635960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.252077 (E_RNA) where: Base-Base interactions energy: -953.506 where: short stacking energy: -371.059 Base-Backbone interact. energy: -3.116 local terms energy: -340.630110 where: bonds (distance) C4'-P energy: -60.046 bonds (distance) P-C4' energy: -61.505 flat angles C4'-P-C4' energy: -78.854 flat angles P-C4'-P energy: -52.230 tors. eta vs tors. theta energy: -87.996 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1240.797872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.797872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.203142 (E_RNA) where: Base-Base interactions energy: -889.898 where: short stacking energy: -358.839 Base-Backbone interact. energy: -4.674 local terms energy: -346.630750 where: bonds (distance) C4'-P energy: -63.183 bonds (distance) P-C4' energy: -70.645 flat angles C4'-P-C4' energy: -76.761 flat angles P-C4'-P energy: -48.972 tors. eta vs tors. theta energy: -87.070 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1218.260892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.260892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.783801 (E_RNA) where: Base-Base interactions energy: -904.523 where: short stacking energy: -352.881 Base-Backbone interact. energy: -2.242 local terms energy: -312.018765 where: bonds (distance) C4'-P energy: -66.200 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -65.916 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -90.314 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1173.347159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.347159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.834963 (E_RNA) where: Base-Base interactions energy: -877.270 where: short stacking energy: -340.607 Base-Backbone interact. energy: 1.356 local terms energy: -298.920960 where: bonds (distance) C4'-P energy: -50.892 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -66.355 flat angles P-C4'-P energy: -41.337 tors. eta vs tors. theta energy: -82.413 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: 6 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1146.910942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.910942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.892061 (E_RNA) where: Base-Base interactions energy: -837.817 where: short stacking energy: -316.991 Base-Backbone interact. energy: -3.278 local terms energy: -306.796857 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -65.628 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -47.443 tors. eta vs tors. theta energy: -73.430 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1109.036119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.036119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.624965 (E_RNA) where: Base-Base interactions energy: -823.577 where: short stacking energy: -312.035 Base-Backbone interact. energy: 0.751 local terms energy: -286.799114 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -57.008 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1096.001004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.001004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.083438 (E_RNA) where: Base-Base interactions energy: -799.254 where: short stacking energy: -299.971 Base-Backbone interact. energy: -2.713 local terms energy: -295.116718 where: bonds (distance) C4'-P energy: -61.202 bonds (distance) P-C4' energy: -57.757 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -70.353 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: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1007.442767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.442767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.802059 (E_RNA) where: Base-Base interactions energy: -761.323 where: short stacking energy: -285.792 Base-Backbone interact. energy: 2.733 local terms energy: -253.212905 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -77.434 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -939.382085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.382085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.554779 (E_RNA) where: Base-Base interactions energy: -686.593 where: short stacking energy: -262.308 Base-Backbone interact. energy: -1.989 local terms energy: -257.973360 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -57.735 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -55.082 Dist. restrs. and SS energy: 7.173 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1314.673800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.673800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.129208 (E_RNA) where: Base-Base interactions energy: -962.748 where: short stacking energy: -358.523 Base-Backbone interact. energy: 0.632 local terms energy: -353.013140 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -69.923 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -81.163 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1279.563642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.563642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.444136 (E_RNA) where: Base-Base interactions energy: -937.773 where: short stacking energy: -361.308 Base-Backbone interact. energy: -1.207 local terms energy: -341.464608 where: bonds (distance) C4'-P energy: -72.173 bonds (distance) P-C4' energy: -59.153 flat angles C4'-P-C4' energy: -69.371 flat angles P-C4'-P energy: -51.032 tors. eta vs tors. theta energy: -89.736 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: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1256.018193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.018193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.717469 (E_RNA) where: Base-Base interactions energy: -907.119 where: short stacking energy: -361.533 Base-Backbone interact. energy: -2.468 local terms energy: -347.130037 where: bonds (distance) C4'-P energy: -67.214 bonds (distance) P-C4' energy: -68.966 flat angles C4'-P-C4' energy: -73.472 flat angles P-C4'-P energy: -52.534 tors. eta vs tors. theta energy: -84.943 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: 138 Temperature: 1.050000 Total energy: -1206.328929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.328929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.090536 (E_RNA) where: Base-Base interactions energy: -873.729 where: short stacking energy: -339.794 Base-Backbone interact. energy: -0.788 local terms energy: -332.574002 where: bonds (distance) C4'-P energy: -69.169 bonds (distance) P-C4' energy: -70.883 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1157.274542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.274542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.796933 (E_RNA) where: Base-Base interactions energy: -834.699 where: short stacking energy: -312.418 Base-Backbone interact. energy: 0.369 local terms energy: -323.467653 where: bonds (distance) C4'-P energy: -67.892 bonds (distance) P-C4' energy: -61.414 flat angles C4'-P-C4' energy: -70.762 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -73.139 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: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1145.221427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.221427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.103300 (E_RNA) where: Base-Base interactions energy: -860.282 where: short stacking energy: -350.797 Base-Backbone interact. energy: -1.340 local terms energy: -285.481362 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -85.886 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1116.079799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.079799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.812682 (E_RNA) where: Base-Base interactions energy: -817.105 where: short stacking energy: -304.824 Base-Backbone interact. energy: -0.300 local terms energy: -299.407120 where: bonds (distance) C4'-P energy: -70.059 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -62.004 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1095.632857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.632857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.522419 (E_RNA) where: Base-Base interactions energy: -800.634 where: short stacking energy: -305.918 Base-Backbone interact. energy: -0.650 local terms energy: -296.238785 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -58.216 flat angles C4'-P-C4' energy: -76.792 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -76.130 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: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1031.243039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.243039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.880422 (E_RNA) where: Base-Base interactions energy: -743.553 where: short stacking energy: -292.052 Base-Backbone interact. energy: -1.009 local terms energy: -289.318634 where: bonds (distance) C4'-P energy: -53.781 bonds (distance) P-C4' energy: -68.654 flat angles C4'-P-C4' energy: -65.358 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -60.131 Dist. restrs. and SS energy: 2.637 (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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -898.037375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.037375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.128161 (E_RNA) where: Base-Base interactions energy: -670.882 where: short stacking energy: -264.003 Base-Backbone interact. energy: -1.367 local terms energy: -240.879808 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -59.540 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -58.220 Dist. restrs. and SS energy: 15.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1308.443909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.443909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.819091 (E_RNA) where: Base-Base interactions energy: -972.336 where: short stacking energy: -357.404 Base-Backbone interact. energy: -0.736 local terms energy: -335.746749 where: bonds (distance) C4'-P energy: -64.707 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -77.543 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -83.897 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: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1274.697185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.697185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.160905 (E_RNA) where: Base-Base interactions energy: -940.330 where: short stacking energy: -355.881 Base-Backbone interact. energy: -2.771 local terms energy: -332.059205 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -56.082 flat angles C4'-P-C4' energy: -77.128 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -88.980 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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1244.441107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.441107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.259129 (E_RNA) where: Base-Base interactions energy: -901.546 where: short stacking energy: -363.364 Base-Backbone interact. energy: -3.354 local terms energy: -340.359035 where: bonds (distance) C4'-P energy: -64.799 bonds (distance) P-C4' energy: -57.168 flat angles C4'-P-C4' energy: -79.624 flat angles P-C4'-P energy: -42.581 tors. eta vs tors. theta energy: -96.186 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: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1214.840798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.840798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.415742 (E_RNA) where: Base-Base interactions energy: -870.500 where: short stacking energy: -330.045 Base-Backbone interact. energy: -3.931 local terms energy: -341.984953 where: bonds (distance) C4'-P energy: -73.258 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -55.470 tors. eta vs tors. theta energy: -87.963 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: 5, replica: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1175.580426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.580426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.457607 (E_RNA) where: Base-Base interactions energy: -866.957 where: short stacking energy: -334.895 Base-Backbone interact. energy: -0.137 local terms energy: -309.362968 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -52.143 flat angles C4'-P-C4' energy: -69.649 flat angles P-C4'-P energy: -58.286 tors. eta vs tors. theta energy: -76.766 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1168.278784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.278784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.267645 (E_RNA) where: Base-Base interactions energy: -856.056 where: short stacking energy: -317.543 Base-Backbone interact. energy: -2.092 local terms energy: -312.119749 where: bonds (distance) C4'-P energy: -63.465 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -53.660 tors. eta vs tors. theta energy: -79.716 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1110.195189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.195189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.794764 (E_RNA) where: Base-Base interactions energy: -822.851 where: short stacking energy: -320.004 Base-Backbone interact. energy: -0.187 local terms energy: -287.756714 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -63.067 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -74.740 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1094.434486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.434486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.878829 (E_RNA) where: Base-Base interactions energy: -799.056 where: short stacking energy: -298.054 Base-Backbone interact. energy: -2.298 local terms energy: -293.524503 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -72.425 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: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1001.545471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.545471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.528640 (E_RNA) where: Base-Base interactions energy: -727.312 where: short stacking energy: -274.048 Base-Backbone interact. energy: -0.758 local terms energy: -281.458533 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -57.225 flat angles C4'-P-C4' energy: -60.028 flat angles P-C4'-P energy: -50.556 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: 7.983 (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: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -944.053310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.053310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.307730 (E_RNA) where: Base-Base interactions energy: -681.637 where: short stacking energy: -256.224 Base-Backbone interact. energy: -1.317 local terms energy: -277.353626 where: bonds (distance) C4'-P energy: -65.239 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 16.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1315.940602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.940602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.424642 (E_RNA) where: Base-Base interactions energy: -988.409 where: short stacking energy: -360.435 Base-Backbone interact. energy: -3.688 local terms energy: -324.327546 where: bonds (distance) C4'-P energy: -62.473 bonds (distance) P-C4' energy: -61.585 flat angles C4'-P-C4' energy: -70.907 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -80.521 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1280.317687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.317687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.629366 (E_RNA) where: Base-Base interactions energy: -940.100 where: short stacking energy: -354.751 Base-Backbone interact. energy: 0.280 local terms energy: -340.809227 where: bonds (distance) C4'-P energy: -57.292 bonds (distance) P-C4' energy: -73.898 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -88.833 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1245.484373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.484373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.469843 (E_RNA) where: Base-Base interactions energy: -905.317 where: short stacking energy: -359.794 Base-Backbone interact. energy: -1.663 local terms energy: -339.489735 where: bonds (distance) C4'-P energy: -63.915 bonds (distance) P-C4' energy: -66.466 flat angles C4'-P-C4' energy: -74.246 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -88.762 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1215.552093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.552093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.414601 (E_RNA) where: Base-Base interactions energy: -900.574 where: short stacking energy: -354.779 Base-Backbone interact. energy: 0.262 local terms energy: -316.102410 where: bonds (distance) C4'-P energy: -49.992 bonds (distance) P-C4' energy: -69.711 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -85.203 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: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1179.940521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.940521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.503184 (E_RNA) where: Base-Base interactions energy: -860.479 where: short stacking energy: -328.679 Base-Backbone interact. energy: -1.945 local terms energy: -318.079142 where: bonds (distance) C4'-P energy: -61.914 bonds (distance) P-C4' energy: -67.338 flat angles C4'-P-C4' energy: -70.570 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -72.191 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1170.183633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.183633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.516845 (E_RNA) where: Base-Base interactions energy: -863.119 where: short stacking energy: -324.643 Base-Backbone interact. energy: -1.819 local terms energy: -306.579261 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -60.269 flat angles C4'-P-C4' energy: -73.450 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -78.199 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1108.141145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.141145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.423608 (E_RNA) where: Base-Base interactions energy: -822.488 where: short stacking energy: -308.465 Base-Backbone interact. energy: 3.351 local terms energy: -290.286308 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -75.474 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: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1060.751302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.751302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.241017 (E_RNA) where: Base-Base interactions energy: -777.294 where: short stacking energy: -291.881 Base-Backbone interact. energy: 1.584 local terms energy: -286.531328 where: bonds (distance) C4'-P energy: -63.179 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -69.631 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: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1043.309296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.309296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.810719 (E_RNA) where: Base-Base interactions energy: -772.910 where: short stacking energy: -287.042 Base-Backbone interact. energy: -1.684 local terms energy: -272.216621 where: bonds (distance) C4'-P energy: -56.702 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -68.555 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -891.800151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.800151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.259358 (E_RNA) where: Base-Base interactions energy: -661.675 where: short stacking energy: -240.745 Base-Backbone interact. energy: 1.353 local terms energy: -239.937709 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -65.810 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1335.235590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.235590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.708236 (E_RNA) where: Base-Base interactions energy: -974.522 where: short stacking energy: -363.632 Base-Backbone interact. energy: -1.506 local terms energy: -359.679623 where: bonds (distance) C4'-P energy: -75.996 bonds (distance) P-C4' energy: -72.512 flat angles C4'-P-C4' energy: -70.342 flat angles P-C4'-P energy: -52.844 tors. eta vs tors. theta energy: -87.986 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1254.062066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.062066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.289058 (E_RNA) where: Base-Base interactions energy: -909.120 where: short stacking energy: -346.932 Base-Backbone interact. energy: -1.440 local terms energy: -343.729429 where: bonds (distance) C4'-P energy: -57.163 bonds (distance) P-C4' energy: -70.631 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -91.985 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1265.859763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.859763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.779538 (E_RNA) where: Base-Base interactions energy: -918.709 where: short stacking energy: -350.324 Base-Backbone interact. energy: 1.718 local terms energy: -349.788356 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -69.901 flat angles C4'-P-C4' energy: -81.613 flat angles P-C4'-P energy: -55.118 tors. eta vs tors. theta energy: -89.262 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1239.458585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.458585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.207454 (E_RNA) where: Base-Base interactions energy: -913.519 where: short stacking energy: -343.814 Base-Backbone interact. energy: -3.158 local terms energy: -323.530466 where: bonds (distance) C4'-P energy: -66.189 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -71.603 flat angles P-C4'-P energy: -48.224 tors. eta vs tors. theta energy: -78.210 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: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1158.753229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.753229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.654705 (E_RNA) where: Base-Base interactions energy: -845.431 where: short stacking energy: -332.854 Base-Backbone interact. energy: -4.151 local terms energy: -313.072901 where: bonds (distance) C4'-P energy: -58.466 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -72.441 flat angles P-C4'-P energy: -46.722 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1150.298221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.298221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.228390 (E_RNA) where: Base-Base interactions energy: -842.791 where: short stacking energy: -327.625 Base-Backbone interact. energy: -2.315 local terms energy: -307.123163 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -58.744 flat angles C4'-P-C4' energy: -64.938 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -77.044 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: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1147.819019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.819019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.874683 (E_RNA) where: Base-Base interactions energy: -846.036 where: short stacking energy: -321.747 Base-Backbone interact. energy: -1.984 local terms energy: -300.854851 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -77.229 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -81.276 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: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1053.771781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.771781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.152627 (E_RNA) where: Base-Base interactions energy: -786.076 where: short stacking energy: -296.819 Base-Backbone interact. energy: -0.183 local terms energy: -268.893747 where: bonds (distance) C4'-P energy: -62.327 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -59.904 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1026.079682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.079682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.675290 (E_RNA) where: Base-Base interactions energy: -752.603 where: short stacking energy: -286.808 Base-Backbone interact. energy: 2.742 local terms energy: -278.813686 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -60.196 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -72.832 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -882.192368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.192368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.446666 (E_RNA) where: Base-Base interactions energy: -647.301 where: short stacking energy: -260.338 Base-Backbone interact. energy: 0.780 local terms energy: -250.926247 where: bonds (distance) C4'-P energy: -56.997 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -53.445 Dist. restrs. and SS energy: 15.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1328.737629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.737629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.140478 (E_RNA) where: Base-Base interactions energy: -961.365 where: short stacking energy: -366.049 Base-Backbone interact. energy: -2.261 local terms energy: -365.515084 where: bonds (distance) C4'-P energy: -70.951 bonds (distance) P-C4' energy: -73.937 flat angles C4'-P-C4' energy: -74.886 flat angles P-C4'-P energy: -54.697 tors. eta vs tors. theta energy: -91.043 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1251.878743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.878743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.157773 (E_RNA) where: Base-Base interactions energy: -916.696 where: short stacking energy: -357.611 Base-Backbone interact. energy: -3.625 local terms energy: -331.836695 where: bonds (distance) C4'-P energy: -57.957 bonds (distance) P-C4' energy: -66.530 flat angles C4'-P-C4' energy: -73.179 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -88.293 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1254.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.071176 (E_RNA) where: Base-Base interactions energy: -902.732 where: short stacking energy: -344.059 Base-Backbone interact. energy: -3.011 local terms energy: -349.327853 where: bonds (distance) C4'-P energy: -68.876 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -75.734 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -87.444 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1226.726354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.726354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.757842 (E_RNA) where: Base-Base interactions energy: -889.376 where: short stacking energy: -343.458 Base-Backbone interact. energy: -3.602 local terms energy: -334.779676 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -66.457 flat angles C4'-P-C4' energy: -71.316 flat angles P-C4'-P energy: -51.473 tors. eta vs tors. theta energy: -85.710 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1156.851062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.851062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.935718 (E_RNA) where: Base-Base interactions energy: -844.228 where: short stacking energy: -322.804 Base-Backbone interact. energy: -1.575 local terms energy: -317.132351 where: bonds (distance) C4'-P energy: -54.347 bonds (distance) P-C4' energy: -65.293 flat angles C4'-P-C4' energy: -73.058 flat angles P-C4'-P energy: -50.085 tors. eta vs tors. theta energy: -74.349 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1132.201105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.201105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.167826 (E_RNA) where: Base-Base interactions energy: -837.830 where: short stacking energy: -309.748 Base-Backbone interact. energy: -2.908 local terms energy: -292.430507 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -64.566 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -76.785 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1128.675795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.675795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.841932 (E_RNA) where: Base-Base interactions energy: -835.547 where: short stacking energy: -303.112 Base-Backbone interact. energy: -1.584 local terms energy: -292.710904 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -50.053 tors. eta vs tors. theta energy: -72.137 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1051.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.826579 (E_RNA) where: Base-Base interactions energy: -765.696 where: short stacking energy: -291.368 Base-Backbone interact. energy: 0.767 local terms energy: -289.897152 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -65.114 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1071.808764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.808764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.616143 (E_RNA) where: Base-Base interactions energy: -794.191 where: short stacking energy: -286.950 Base-Backbone interact. energy: 1.887 local terms energy: -280.311919 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -67.209 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -74.121 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: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -873.753553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.658766 (E_RNA) where: Base-Base interactions energy: -646.281 where: short stacking energy: -241.744 Base-Backbone interact. energy: -1.129 local terms energy: -241.248916 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 14.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1334.257747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.257747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.861888 (E_RNA) where: Base-Base interactions energy: -974.463 where: short stacking energy: -366.391 Base-Backbone interact. energy: -2.490 local terms energy: -358.909772 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -68.754 flat angles C4'-P-C4' energy: -77.752 flat angles P-C4'-P energy: -59.611 tors. eta vs tors. theta energy: -87.306 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1267.559612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.559612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.876031 (E_RNA) where: Base-Base interactions energy: -928.531 where: short stacking energy: -364.232 Base-Backbone interact. energy: -4.721 local terms energy: -334.623900 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -69.108 flat angles C4'-P-C4' energy: -73.875 flat angles P-C4'-P energy: -50.119 tors. eta vs tors. theta energy: -87.135 Dist. restrs. and SS energy: 0.316 (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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1242.898911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.898911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.512193 (E_RNA) where: Base-Base interactions energy: -901.731 where: short stacking energy: -354.421 Base-Backbone interact. energy: -2.850 local terms energy: -338.931026 where: bonds (distance) C4'-P energy: -60.325 bonds (distance) P-C4' energy: -69.905 flat angles C4'-P-C4' energy: -68.562 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -86.871 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1199.124079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.124079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.867770 (E_RNA) where: Base-Base interactions energy: -877.685 where: short stacking energy: -337.937 Base-Backbone interact. energy: -1.682 local terms energy: -320.500511 where: bonds (distance) C4'-P energy: -58.471 bonds (distance) P-C4' energy: -61.685 flat angles C4'-P-C4' energy: -74.573 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -76.668 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1145.194700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.194700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.180711 (E_RNA) where: Base-Base interactions energy: -837.911 where: short stacking energy: -310.749 Base-Backbone interact. energy: -0.418 local terms energy: -307.852169 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -73.486 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: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1145.254154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.254154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.293301 (E_RNA) where: Base-Base interactions energy: -848.932 where: short stacking energy: -323.838 Base-Backbone interact. energy: -0.177 local terms energy: -297.184614 where: bonds (distance) C4'-P energy: -61.860 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -63.824 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -84.518 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1089.007403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.007403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.952208 (E_RNA) where: Base-Base interactions energy: -806.051 where: short stacking energy: -311.026 Base-Backbone interact. energy: 2.258 local terms energy: -290.159578 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -70.575 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1087.580326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.580326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.720851 (E_RNA) where: Base-Base interactions energy: -810.252 where: short stacking energy: -307.444 Base-Backbone interact. energy: -0.525 local terms energy: -277.943826 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -48.723 flat angles C4'-P-C4' energy: -65.058 flat angles P-C4'-P energy: -43.634 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1031.355898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.355898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.851511 (E_RNA) where: Base-Base interactions energy: -770.869 where: short stacking energy: -297.161 Base-Backbone interact. energy: 0.870 local terms energy: -266.853412 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -56.180 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -36.831 tors. eta vs tors. theta energy: -70.822 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -869.777155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.777155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.689732 (E_RNA) where: Base-Base interactions energy: -635.161 where: short stacking energy: -256.446 Base-Backbone interact. energy: 0.240 local terms energy: -258.768605 where: bonds (distance) C4'-P energy: -51.004 bonds (distance) P-C4' energy: -68.107 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -55.614 Dist. restrs. and SS energy: 23.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1321.168678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.168678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.603527 (E_RNA) where: Base-Base interactions energy: -973.206 where: short stacking energy: -369.451 Base-Backbone interact. energy: -3.329 local terms energy: -345.068212 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -71.546 flat angles C4'-P-C4' energy: -75.288 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1281.018074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.018074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.248867 (E_RNA) where: Base-Base interactions energy: -940.193 where: short stacking energy: -374.328 Base-Backbone interact. energy: -2.079 local terms energy: -339.977640 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -68.957 flat angles C4'-P-C4' energy: -63.457 flat angles P-C4'-P energy: -49.119 tors. eta vs tors. theta energy: -100.620 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1270.821210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.821210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.755635 (E_RNA) where: Base-Base interactions energy: -925.460 where: short stacking energy: -360.768 Base-Backbone interact. energy: -0.085 local terms energy: -346.210390 where: bonds (distance) C4'-P energy: -65.083 bonds (distance) P-C4' energy: -58.697 flat angles C4'-P-C4' energy: -72.504 flat angles P-C4'-P energy: -56.260 tors. eta vs tors. theta energy: -93.665 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: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1206.709268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.709268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.341397 (E_RNA) where: Base-Base interactions energy: -892.843 where: short stacking energy: -348.351 Base-Backbone interact. energy: -0.789 local terms energy: -313.709739 where: bonds (distance) C4'-P energy: -55.108 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -73.736 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -81.534 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1145.422489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.422489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.811200 (E_RNA) where: Base-Base interactions energy: -835.993 where: short stacking energy: -329.611 Base-Backbone interact. energy: -3.737 local terms energy: -308.081260 where: bonds (distance) C4'-P energy: -60.284 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -50.713 tors. eta vs tors. theta energy: -79.683 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: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1163.899455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.899455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.346033 (E_RNA) where: Base-Base interactions energy: -868.979 where: short stacking energy: -325.132 Base-Backbone interact. energy: -0.950 local terms energy: -294.416815 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -64.028 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -83.284 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1099.770660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.770660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.916041 (E_RNA) where: Base-Base interactions energy: -815.194 where: short stacking energy: -314.538 Base-Backbone interact. energy: -2.595 local terms energy: -283.127149 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -70.436 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -68.276 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: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1094.439410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.439410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.427349 (E_RNA) where: Base-Base interactions energy: -798.619 where: short stacking energy: -299.967 Base-Backbone interact. energy: -0.809 local terms energy: -296.999839 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -75.220 flat angles P-C4'-P energy: -48.049 tors. eta vs tors. theta energy: -70.921 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: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1041.174295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.174295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.218549 (E_RNA) where: Base-Base interactions energy: -780.262 where: short stacking energy: -277.985 Base-Backbone interact. energy: -1.962 local terms energy: -259.994583 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -56.300 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -65.323 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: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -907.421820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.421820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.379173 (E_RNA) where: Base-Base interactions energy: -652.431 where: short stacking energy: -232.293 Base-Backbone interact. energy: 1.088 local terms energy: -264.035349 where: bonds (distance) C4'-P energy: -57.603 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 7.957 (S_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: 145 Temperature: 0.900000 Total energy: -1313.642815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.642815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.082478 (E_RNA) where: Base-Base interactions energy: -967.197 where: short stacking energy: -360.794 Base-Backbone interact. energy: -6.440 local terms energy: -340.444904 where: bonds (distance) C4'-P energy: -65.253 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -72.262 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -81.132 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1281.321666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.321666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.812231 (E_RNA) where: Base-Base interactions energy: -920.455 where: short stacking energy: -367.953 Base-Backbone interact. energy: -3.114 local terms energy: -358.243217 where: bonds (distance) C4'-P energy: -71.313 bonds (distance) P-C4' energy: -68.144 flat angles C4'-P-C4' energy: -72.472 flat angles P-C4'-P energy: -57.092 tors. eta vs tors. theta energy: -89.221 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: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1243.469250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.469250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.967039 (E_RNA) where: Base-Base interactions energy: -904.832 where: short stacking energy: -350.201 Base-Backbone interact. energy: -0.485 local terms energy: -338.650332 where: bonds (distance) C4'-P energy: -73.282 bonds (distance) P-C4' energy: -54.560 flat angles C4'-P-C4' energy: -70.959 flat angles P-C4'-P energy: -46.939 tors. eta vs tors. theta energy: -92.911 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: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1204.278603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.278603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.066085 (E_RNA) where: Base-Base interactions energy: -867.035 where: short stacking energy: -339.831 Base-Backbone interact. energy: -3.240 local terms energy: -335.790832 where: bonds (distance) C4'-P energy: -52.367 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -79.776 flat angles P-C4'-P energy: -55.839 tors. eta vs tors. theta energy: -83.543 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1187.786065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.786065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.553172 (E_RNA) where: Base-Base interactions energy: -854.042 where: short stacking energy: -322.035 Base-Backbone interact. energy: -3.548 local terms energy: -330.963313 where: bonds (distance) C4'-P energy: -58.843 bonds (distance) P-C4' energy: -71.536 flat angles C4'-P-C4' energy: -71.581 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -83.718 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: 6, replica: 6 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1175.482034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.482034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.829231 (E_RNA) where: Base-Base interactions energy: -858.753 where: short stacking energy: -324.244 Base-Backbone interact. energy: -0.776 local terms energy: -317.300059 where: bonds (distance) C4'-P energy: -63.468 bonds (distance) P-C4' energy: -65.735 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -45.806 tors. eta vs tors. theta energy: -75.157 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1110.297520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.297520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.474896 (E_RNA) where: Base-Base interactions energy: -802.279 where: short stacking energy: -313.192 Base-Backbone interact. energy: 0.048 local terms energy: -309.243866 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -66.965 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -74.723 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: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1087.124835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.124835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.823734 (E_RNA) where: Base-Base interactions energy: -809.030 where: short stacking energy: -305.266 Base-Backbone interact. energy: 1.270 local terms energy: -281.063952 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -55.652 flat angles C4'-P-C4' energy: -69.423 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -73.436 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: 145 Temperature: 1.300000 Total energy: -1042.856704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.856704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.379648 (E_RNA) where: Base-Base interactions energy: -759.172 where: short stacking energy: -291.568 Base-Backbone interact. energy: -3.339 local terms energy: -282.868503 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -78.082 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -912.280316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.280316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.378882 (E_RNA) where: Base-Base interactions energy: -694.040 where: short stacking energy: -275.270 Base-Backbone interact. energy: -2.531 local terms energy: -227.807823 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 12.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1334.352175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.352175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.798556 (E_RNA) where: Base-Base interactions energy: -994.259 where: short stacking energy: -371.759 Base-Backbone interact. energy: -1.930 local terms energy: -338.609830 where: bonds (distance) C4'-P energy: -58.309 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -75.266 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -88.407 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1254.455952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.455952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.339494 (E_RNA) where: Base-Base interactions energy: -897.969 where: short stacking energy: -358.592 Base-Backbone interact. energy: -2.519 local terms energy: -354.852284 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -64.932 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -95.410 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1251.743088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.743088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.521116 (E_RNA) where: Base-Base interactions energy: -905.065 where: short stacking energy: -336.403 Base-Backbone interact. energy: -3.116 local terms energy: -344.340979 where: bonds (distance) C4'-P energy: -64.179 bonds (distance) P-C4' energy: -71.415 flat angles C4'-P-C4' energy: -75.057 flat angles P-C4'-P energy: -44.748 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1190.714838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.714838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.833820 (E_RNA) where: Base-Base interactions energy: -880.463 where: short stacking energy: -334.956 Base-Backbone interact. energy: -3.777 local terms energy: -307.593807 where: bonds (distance) C4'-P energy: -61.555 bonds (distance) P-C4' energy: -54.123 flat angles C4'-P-C4' energy: -71.383 flat angles P-C4'-P energy: -43.834 tors. eta vs tors. theta energy: -76.699 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: 146 Temperature: 1.100000 Total energy: -1204.737346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.737346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.760323 (E_RNA) where: Base-Base interactions energy: -885.500 where: short stacking energy: -343.260 Base-Backbone interact. energy: -2.519 local terms energy: -317.740949 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -67.840 flat angles C4'-P-C4' energy: -69.210 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -79.827 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1173.622804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.622804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.327697 (E_RNA) where: Base-Base interactions energy: -845.749 where: short stacking energy: -338.835 Base-Backbone interact. energy: -2.058 local terms energy: -326.520965 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -66.118 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -40.787 tors. eta vs tors. theta energy: -85.101 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: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1127.156544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.156544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.009651 (E_RNA) where: Base-Base interactions energy: -835.073 where: short stacking energy: -316.241 Base-Backbone interact. energy: 5.416 local terms energy: -298.353538 where: bonds (distance) C4'-P energy: -53.085 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -75.857 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: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1079.057578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.057578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.289431 (E_RNA) where: Base-Base interactions energy: -815.087 where: short stacking energy: -305.965 Base-Backbone interact. energy: -2.714 local terms energy: -262.488160 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -50.463 flat angles C4'-P-C4' energy: -55.493 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1031.203193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.203193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.259862 (E_RNA) where: Base-Base interactions energy: -758.790 where: short stacking energy: -285.080 Base-Backbone interact. energy: -1.537 local terms energy: -273.932374 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: 3.057 (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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -891.841677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.841677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.310421 (E_RNA) where: Base-Base interactions energy: -656.134 where: short stacking energy: -250.206 Base-Backbone interact. energy: -1.864 local terms energy: -248.312018 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -62.766 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 14.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1324.554294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.554294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.894692 (E_RNA) where: Base-Base interactions energy: -984.593 where: short stacking energy: -378.146 Base-Backbone interact. energy: -2.308 local terms energy: -337.993802 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -74.534 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -43.287 tors. eta vs tors. theta energy: -90.480 Dist. restrs. and SS energy: 0.340 (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: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1270.021228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.021228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.861021 (E_RNA) where: Base-Base interactions energy: -927.244 where: short stacking energy: -364.793 Base-Backbone interact. energy: -3.638 local terms energy: -339.978937 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -69.556 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -90.514 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1247.141383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.141383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.931641 (E_RNA) where: Base-Base interactions energy: -904.996 where: short stacking energy: -361.255 Base-Backbone interact. energy: -4.373 local terms energy: -338.562751 where: bonds (distance) C4'-P energy: -64.705 bonds (distance) P-C4' energy: -64.297 flat angles C4'-P-C4' energy: -69.650 flat angles P-C4'-P energy: -51.449 tors. eta vs tors. theta energy: -88.462 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1215.617774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.617774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.195429 (E_RNA) where: Base-Base interactions energy: -869.035 where: short stacking energy: -344.088 Base-Backbone interact. energy: -1.739 local terms energy: -345.421251 where: bonds (distance) C4'-P energy: -70.667 bonds (distance) P-C4' energy: -69.542 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -50.936 tors. eta vs tors. theta energy: -85.009 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1185.599049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.599049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.382307 (E_RNA) where: Base-Base interactions energy: -863.332 where: short stacking energy: -339.299 Base-Backbone interact. energy: -1.890 local terms energy: -321.160448 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -60.019 flat angles C4'-P-C4' energy: -77.896 flat angles P-C4'-P energy: -42.935 tors. eta vs tors. theta energy: -80.311 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: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1143.442936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.442936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.123604 (E_RNA) where: Base-Base interactions energy: -842.525 where: short stacking energy: -324.200 Base-Backbone interact. energy: -1.880 local terms energy: -299.719008 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -63.444 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -79.152 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: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1142.715232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.715232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.673338 (E_RNA) where: Base-Base interactions energy: -833.077 where: short stacking energy: -304.011 Base-Backbone interact. energy: -2.215 local terms energy: -308.382138 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -74.278 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1090.940978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.940978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.981094 (E_RNA) where: Base-Base interactions energy: -818.246 where: short stacking energy: -309.125 Base-Backbone interact. energy: 0.125 local terms energy: -273.860148 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -71.212 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1032.859645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.859645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.914584 (E_RNA) where: Base-Base interactions energy: -760.042 where: short stacking energy: -290.576 Base-Backbone interact. energy: -2.591 local terms energy: -275.281555 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -906.625245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.625245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.794918 (E_RNA) where: Base-Base interactions energy: -682.050 where: short stacking energy: -259.506 Base-Backbone interact. energy: -0.262 local terms energy: -237.483020 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -55.483 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 13.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1336.835851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.835851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.309358 (E_RNA) where: Base-Base interactions energy: -981.241 where: short stacking energy: -360.086 Base-Backbone interact. energy: 0.192 local terms energy: -356.260346 where: bonds (distance) C4'-P energy: -67.398 bonds (distance) P-C4' energy: -67.692 flat angles C4'-P-C4' energy: -82.912 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -88.284 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1269.205405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.205405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.683386 (E_RNA) where: Base-Base interactions energy: -916.839 where: short stacking energy: -356.640 Base-Backbone interact. energy: -3.508 local terms energy: -349.336143 where: bonds (distance) C4'-P energy: -65.793 bonds (distance) P-C4' energy: -68.288 flat angles C4'-P-C4' energy: -70.648 flat angles P-C4'-P energy: -51.388 tors. eta vs tors. theta energy: -93.219 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1235.063300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.063300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.109724 (E_RNA) where: Base-Base interactions energy: -908.607 where: short stacking energy: -343.544 Base-Backbone interact. energy: -1.464 local terms energy: -326.038960 where: bonds (distance) C4'-P energy: -53.584 bonds (distance) P-C4' energy: -68.387 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -55.135 tors. eta vs tors. theta energy: -86.070 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: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1209.811704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.811704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.639877 (E_RNA) where: Base-Base interactions energy: -879.530 where: short stacking energy: -331.912 Base-Backbone interact. energy: -2.413 local terms energy: -328.696819 where: bonds (distance) C4'-P energy: -69.973 bonds (distance) P-C4' energy: -59.775 flat angles C4'-P-C4' energy: -69.234 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -87.961 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1160.801487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.801487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.248296 (E_RNA) where: Base-Base interactions energy: -863.481 where: short stacking energy: -331.152 Base-Backbone interact. energy: -1.452 local terms energy: -296.314718 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -71.331 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -77.010 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: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1147.127968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.127968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.445646 (E_RNA) where: Base-Base interactions energy: -833.452 where: short stacking energy: -310.824 Base-Backbone interact. energy: -0.315 local terms energy: -314.678530 where: bonds (distance) C4'-P energy: -52.455 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -50.605 tors. eta vs tors. theta energy: -82.707 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1132.168164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.168164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.344562 (E_RNA) where: Base-Base interactions energy: -821.017 where: short stacking energy: -313.929 Base-Backbone interact. energy: 4.725 local terms energy: -317.052533 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -61.431 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -83.609 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: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1082.954938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.954938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.690276 (E_RNA) where: Base-Base interactions energy: -787.394 where: short stacking energy: -295.773 Base-Backbone interact. energy: -1.133 local terms energy: -296.162710 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -55.545 flat angles C4'-P-C4' energy: -71.027 flat angles P-C4'-P energy: -57.191 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1049.147947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.147947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.129338 (E_RNA) where: Base-Base interactions energy: -776.728 where: short stacking energy: -284.046 Base-Backbone interact. energy: 3.085 local terms energy: -277.486200 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -67.160 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -62.087 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: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -893.797920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.797920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.167161 (E_RNA) where: Base-Base interactions energy: -668.606 where: short stacking energy: -245.825 Base-Backbone interact. energy: 0.235 local terms energy: -238.796176 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -56.894 Dist. restrs. and SS energy: 13.369 (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: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1334.493487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.493487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.816798 (E_RNA) where: Base-Base interactions energy: -984.077 where: short stacking energy: -362.215 Base-Backbone interact. energy: -6.600 local terms energy: -344.140147 where: bonds (distance) C4'-P energy: -68.168 bonds (distance) P-C4' energy: -62.364 flat angles C4'-P-C4' energy: -80.850 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -87.905 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1279.821156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.821156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.441848 (E_RNA) where: Base-Base interactions energy: -934.184 where: short stacking energy: -366.509 Base-Backbone interact. energy: -4.268 local terms energy: -341.989782 where: bonds (distance) C4'-P energy: -60.180 bonds (distance) P-C4' energy: -70.496 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -48.597 tors. eta vs tors. theta energy: -93.190 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1211.632279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.632279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.361375 (E_RNA) where: Base-Base interactions energy: -882.460 where: short stacking energy: -324.217 Base-Backbone interact. energy: -2.154 local terms energy: -327.747472 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -76.431 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -87.891 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: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1188.464405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.464405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.345637 (E_RNA) where: Base-Base interactions energy: -865.250 where: short stacking energy: -329.439 Base-Backbone interact. energy: -1.704 local terms energy: -322.391952 where: bonds (distance) C4'-P energy: -59.559 bonds (distance) P-C4' energy: -63.000 flat angles C4'-P-C4' energy: -73.157 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -87.294 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1191.740589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.740589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.748809 (E_RNA) where: Base-Base interactions energy: -877.462 where: short stacking energy: -343.380 Base-Backbone interact. energy: -3.413 local terms energy: -311.873595 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -60.065 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -86.276 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: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1152.103077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.103077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.321990 (E_RNA) where: Base-Base interactions energy: -846.631 where: short stacking energy: -321.879 Base-Backbone interact. energy: -2.193 local terms energy: -304.498501 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -82.570 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1115.464796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.464796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.103226 (E_RNA) where: Base-Base interactions energy: -830.810 where: short stacking energy: -314.902 Base-Backbone interact. energy: 0.028 local terms energy: -293.321298 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -60.227 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -79.201 Dist. restrs. and SS energy: 8.638 (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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1086.838909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.838909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.815411 (E_RNA) where: Base-Base interactions energy: -795.167 where: short stacking energy: -302.997 Base-Backbone interact. energy: -3.298 local terms energy: -292.350394 where: bonds (distance) C4'-P energy: -54.012 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -44.411 tors. eta vs tors. theta energy: -69.067 Dist. restrs. and SS energy: 3.977 (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: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1049.015816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.015816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.130660 (E_RNA) where: Base-Base interactions energy: -791.998 where: short stacking energy: -297.649 Base-Backbone interact. energy: 4.519 local terms energy: -263.651167 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -70.525 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: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -910.996110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.996110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.473321 (E_RNA) where: Base-Base interactions energy: -661.090 where: short stacking energy: -256.019 Base-Backbone interact. energy: -2.423 local terms energy: -259.960209 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -65.676 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: 12.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1325.829468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.829468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.272106 (E_RNA) where: Base-Base interactions energy: -975.848 where: short stacking energy: -371.623 Base-Backbone interact. energy: -3.760 local terms energy: -346.663640 where: bonds (distance) C4'-P energy: -69.627 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -73.580 flat angles P-C4'-P energy: -47.799 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1260.150663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.150663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.908053 (E_RNA) where: Base-Base interactions energy: -906.790 where: short stacking energy: -348.188 Base-Backbone interact. energy: -1.546 local terms energy: -352.572307 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -70.748 flat angles C4'-P-C4' energy: -77.852 flat angles P-C4'-P energy: -51.393 tors. eta vs tors. theta energy: -91.305 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1231.031128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.031128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.659135 (E_RNA) where: Base-Base interactions energy: -902.369 where: short stacking energy: -355.644 Base-Backbone interact. energy: -2.103 local terms energy: -327.187278 where: bonds (distance) C4'-P energy: -61.659 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -70.201 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -89.847 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: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1200.780201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.780201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.508291 (E_RNA) where: Base-Base interactions energy: -887.259 where: short stacking energy: -343.347 Base-Backbone interact. energy: -3.201 local terms energy: -311.048455 where: bonds (distance) C4'-P energy: -60.535 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -69.772 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -84.991 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1193.170730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.170730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.163551 (E_RNA) where: Base-Base interactions energy: -871.363 where: short stacking energy: -350.673 Base-Backbone interact. energy: -3.582 local terms energy: -319.218502 where: bonds (distance) C4'-P energy: -67.346 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -75.416 flat angles P-C4'-P energy: -38.357 tors. eta vs tors. theta energy: -80.014 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1149.834155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.834155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.613177 (E_RNA) where: Base-Base interactions energy: -855.897 where: short stacking energy: -330.381 Base-Backbone interact. energy: -2.435 local terms energy: -292.281538 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -55.493 flat angles C4'-P-C4' energy: -68.238 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -79.788 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: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1136.793335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.793335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.260359 (E_RNA) where: Base-Base interactions energy: -840.022 where: short stacking energy: -313.029 Base-Backbone interact. energy: -2.535 local terms energy: -298.703917 where: bonds (distance) C4'-P energy: -60.594 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -72.843 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -74.537 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1105.193406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.193406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.459073 (E_RNA) where: Base-Base interactions energy: -824.335 where: short stacking energy: -315.408 Base-Backbone interact. energy: -0.432 local terms energy: -281.692086 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -60.726 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -75.969 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: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1027.914398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.914398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.566798 (E_RNA) where: Base-Base interactions energy: -768.755 where: short stacking energy: -296.498 Base-Backbone interact. energy: 2.706 local terms energy: -264.518073 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -62.833 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -70.279 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -907.387239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.387239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.702040 (E_RNA) where: Base-Base interactions energy: -667.865 where: short stacking energy: -231.006 Base-Backbone interact. energy: -0.660 local terms energy: -249.176460 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 10.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1332.999068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.999068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.825898 (E_RNA) where: Base-Base interactions energy: -966.686 where: short stacking energy: -364.023 Base-Backbone interact. energy: -3.879 local terms energy: -363.261069 where: bonds (distance) C4'-P energy: -72.172 bonds (distance) P-C4' energy: -67.625 flat angles C4'-P-C4' energy: -78.212 flat angles P-C4'-P energy: -51.892 tors. eta vs tors. theta energy: -93.360 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1253.114880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.114880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.949850 (E_RNA) where: Base-Base interactions energy: -915.146 where: short stacking energy: -358.634 Base-Backbone interact. energy: 4.800 local terms energy: -343.604254 where: bonds (distance) C4'-P energy: -61.796 bonds (distance) P-C4' energy: -63.712 flat angles C4'-P-C4' energy: -71.954 flat angles P-C4'-P energy: -52.243 tors. eta vs tors. theta energy: -93.898 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1256.235723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.235723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.654922 (E_RNA) where: Base-Base interactions energy: -916.851 where: short stacking energy: -351.701 Base-Backbone interact. energy: -0.351 local terms energy: -339.452965 where: bonds (distance) C4'-P energy: -71.609 bonds (distance) P-C4' energy: -63.262 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -87.062 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1196.041060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.041060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.754989 (E_RNA) where: Base-Base interactions energy: -866.792 where: short stacking energy: -351.089 Base-Backbone interact. energy: -0.617 local terms energy: -329.345744 where: bonds (distance) C4'-P energy: -58.410 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -52.163 tors. eta vs tors. theta energy: -83.620 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1177.201182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.201182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.575666 (E_RNA) where: Base-Base interactions energy: -858.256 where: short stacking energy: -328.448 Base-Backbone interact. energy: -1.213 local terms energy: -318.107044 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -65.576 flat angles P-C4'-P energy: -43.525 tors. eta vs tors. theta energy: -86.579 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1163.395045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.395045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.720939 (E_RNA) where: Base-Base interactions energy: -851.132 where: short stacking energy: -333.644 Base-Backbone interact. energy: -1.268 local terms energy: -313.320206 where: bonds (distance) C4'-P energy: -62.521 bonds (distance) P-C4' energy: -51.565 flat angles C4'-P-C4' energy: -73.997 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -80.643 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1111.400383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.400383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.933755 (E_RNA) where: Base-Base interactions energy: -811.832 where: short stacking energy: -304.667 Base-Backbone interact. energy: -0.128 local terms energy: -300.974587 where: bonds (distance) C4'-P energy: -58.683 bonds (distance) P-C4' energy: -62.997 flat angles C4'-P-C4' energy: -71.027 flat angles P-C4'-P energy: -40.076 tors. eta vs tors. theta energy: -68.192 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: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1092.639206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.639206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.952891 (E_RNA) where: Base-Base interactions energy: -814.792 where: short stacking energy: -304.787 Base-Backbone interact. energy: 0.063 local terms energy: -279.224066 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -58.060 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -72.875 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: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1032.400131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.400131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.262280 (E_RNA) where: Base-Base interactions energy: -750.945 where: short stacking energy: -263.120 Base-Backbone interact. energy: -3.223 local terms energy: -281.094049 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -64.865 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -905.216480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.216480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.774441 (E_RNA) where: Base-Base interactions energy: -654.387 where: short stacking energy: -262.936 Base-Backbone interact. energy: -1.614 local terms energy: -268.773714 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -58.946 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 19.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1327.913035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.913035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.178077 (E_RNA) where: Base-Base interactions energy: -976.166 where: short stacking energy: -358.045 Base-Backbone interact. energy: -1.352 local terms energy: -350.660014 where: bonds (distance) C4'-P energy: -69.079 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -81.922 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -86.026 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1238.952584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.952584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.393674 (E_RNA) where: Base-Base interactions energy: -890.557 where: short stacking energy: -332.055 Base-Backbone interact. energy: 0.229 local terms energy: -349.065972 where: bonds (distance) C4'-P energy: -74.020 bonds (distance) P-C4' energy: -73.855 flat angles C4'-P-C4' energy: -71.671 flat angles P-C4'-P energy: -51.340 tors. eta vs tors. theta energy: -78.179 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1266.899643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.899643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.258143 (E_RNA) where: Base-Base interactions energy: -914.143 where: short stacking energy: -362.037 Base-Backbone interact. energy: -1.219 local terms energy: -351.895610 where: bonds (distance) C4'-P energy: -64.947 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -78.440 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -88.823 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1192.958109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.958109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.744347 (E_RNA) where: Base-Base interactions energy: -885.458 where: short stacking energy: -329.870 Base-Backbone interact. energy: -1.482 local terms energy: -306.804540 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -72.436 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -78.697 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1189.710089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.710089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.561118 (E_RNA) where: Base-Base interactions energy: -875.906 where: short stacking energy: -329.668 Base-Backbone interact. energy: -1.822 local terms energy: -312.832866 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -69.484 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -81.466 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: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1169.105043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.105043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.952136 (E_RNA) where: Base-Base interactions energy: -862.623 where: short stacking energy: -337.828 Base-Backbone interact. energy: -3.724 local terms energy: -306.604747 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -65.163 flat angles C4'-P-C4' energy: -64.528 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -80.673 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1129.606251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.606251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.289909 (E_RNA) where: Base-Base interactions energy: -812.039 where: short stacking energy: -309.853 Base-Backbone interact. energy: -2.364 local terms energy: -315.886968 where: bonds (distance) C4'-P energy: -61.043 bonds (distance) P-C4' energy: -56.281 flat angles C4'-P-C4' energy: -73.211 flat angles P-C4'-P energy: -40.821 tors. eta vs tors. theta energy: -84.531 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1089.591481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.591481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.921749 (E_RNA) where: Base-Base interactions energy: -817.089 where: short stacking energy: -320.986 Base-Backbone interact. energy: -3.159 local terms energy: -271.673637 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -50.435 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -78.239 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1040.662648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.662648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.117578 (E_RNA) where: Base-Base interactions energy: -790.759 where: short stacking energy: -301.538 Base-Backbone interact. energy: 4.611 local terms energy: -258.970417 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -49.962 flat angles C4'-P-C4' energy: -59.784 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 4.455 (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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -915.108297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.108297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.798476 (E_RNA) where: Base-Base interactions energy: -666.328 where: short stacking energy: -263.773 Base-Backbone interact. energy: 0.326 local terms energy: -258.796020 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 9.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1341.312452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.312452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.885884 (E_RNA) where: Base-Base interactions energy: -988.736 where: short stacking energy: -359.890 Base-Backbone interact. energy: -2.796 local terms energy: -350.354336 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -75.322 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -88.373 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1290.817690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.817690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.039309 (E_RNA) where: Base-Base interactions energy: -942.192 where: short stacking energy: -365.392 Base-Backbone interact. energy: -6.417 local terms energy: -342.431094 where: bonds (distance) C4'-P energy: -62.707 bonds (distance) P-C4' energy: -60.598 flat angles C4'-P-C4' energy: -74.893 flat angles P-C4'-P energy: -52.010 tors. eta vs tors. theta energy: -92.222 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1240.127143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.127143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.900102 (E_RNA) where: Base-Base interactions energy: -897.004 where: short stacking energy: -341.386 Base-Backbone interact. energy: -0.001 local terms energy: -343.895365 where: bonds (distance) C4'-P energy: -66.477 bonds (distance) P-C4' energy: -70.299 flat angles C4'-P-C4' energy: -73.084 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -87.469 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1222.045926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.045926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.642067 (E_RNA) where: Base-Base interactions energy: -892.653 where: short stacking energy: -352.978 Base-Backbone interact. energy: 2.631 local terms energy: -332.619479 where: bonds (distance) C4'-P energy: -69.881 bonds (distance) P-C4' energy: -54.872 flat angles C4'-P-C4' energy: -69.784 flat angles P-C4'-P energy: -50.816 tors. eta vs tors. theta energy: -87.267 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1198.666329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.666329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.835025 (E_RNA) where: Base-Base interactions energy: -886.554 where: short stacking energy: -333.510 Base-Backbone interact. energy: 1.428 local terms energy: -314.709243 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -63.521 flat angles C4'-P-C4' energy: -69.928 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -79.831 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: 153 Temperature: 1.150000 Total energy: -1143.575630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.575630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.107943 (E_RNA) where: Base-Base interactions energy: -849.740 where: short stacking energy: -326.492 Base-Backbone interact. energy: -2.948 local terms energy: -291.419837 where: bonds (distance) C4'-P energy: -56.896 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -74.780 flat angles P-C4'-P energy: -41.101 tors. eta vs tors. theta energy: -67.973 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1125.892727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.892727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.844473 (E_RNA) where: Base-Base interactions energy: -816.282 where: short stacking energy: -302.011 Base-Backbone interact. energy: -1.321 local terms energy: -310.241806 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -60.157 flat angles C4'-P-C4' energy: -71.879 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1053.230109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.230109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.976630 (E_RNA) where: Base-Base interactions energy: -795.649 where: short stacking energy: -304.701 Base-Backbone interact. energy: 0.926 local terms energy: -261.253418 where: bonds (distance) C4'-P energy: -53.797 bonds (distance) P-C4' energy: -53.688 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 2.747 (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: 153 Temperature: 1.300000 Total energy: -1081.571219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.571219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.617883 (E_RNA) where: Base-Base interactions energy: -807.509 where: short stacking energy: -307.006 Base-Backbone interact. energy: -0.405 local terms energy: -275.704160 where: bonds (distance) C4'-P energy: -48.598 bonds (distance) P-C4' energy: -53.641 flat angles C4'-P-C4' energy: -68.697 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -72.176 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -902.579329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.579329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.358702 (E_RNA) where: Base-Base interactions energy: -685.534 where: short stacking energy: -252.679 Base-Backbone interact. energy: -1.761 local terms energy: -227.063184 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -58.981 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 11.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1328.414586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.414586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.394270 (E_RNA) where: Base-Base interactions energy: -976.804 where: short stacking energy: -359.689 Base-Backbone interact. energy: -5.254 local terms energy: -347.336838 where: bonds (distance) C4'-P energy: -69.669 bonds (distance) P-C4' energy: -62.955 flat angles C4'-P-C4' energy: -70.822 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -89.920 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: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1259.264160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.264160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.443483 (E_RNA) where: Base-Base interactions energy: -914.089 where: short stacking energy: -356.857 Base-Backbone interact. energy: -1.022 local terms energy: -345.332259 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -62.068 flat angles C4'-P-C4' energy: -69.300 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -94.333 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1263.035672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.035672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.833010 (E_RNA) where: Base-Base interactions energy: -893.978 where: short stacking energy: -341.401 Base-Backbone interact. energy: -3.422 local terms energy: -366.432461 where: bonds (distance) C4'-P energy: -71.599 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -79.192 flat angles P-C4'-P energy: -57.364 tors. eta vs tors. theta energy: -95.436 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: 154 Temperature: 1.050000 Total energy: -1189.892611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.892611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.783896 (E_RNA) where: Base-Base interactions energy: -865.015 where: short stacking energy: -338.036 Base-Backbone interact. energy: 5.804 local terms energy: -331.573644 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -72.703 flat angles P-C4'-P energy: -50.839 tors. eta vs tors. theta energy: -83.216 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1190.336434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.336434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.358941 (E_RNA) where: Base-Base interactions energy: -874.441 where: short stacking energy: -339.357 Base-Backbone interact. energy: -0.732 local terms energy: -316.186026 where: bonds (distance) C4'-P energy: -55.998 bonds (distance) P-C4' energy: -59.280 flat angles C4'-P-C4' energy: -75.697 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -85.954 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: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1155.986984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.986984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.221557 (E_RNA) where: Base-Base interactions energy: -845.273 where: short stacking energy: -330.235 Base-Backbone interact. energy: -0.480 local terms energy: -313.468101 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -63.577 flat angles C4'-P-C4' energy: -71.565 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1154.071422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.071422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.718632 (E_RNA) where: Base-Base interactions energy: -830.536 where: short stacking energy: -307.881 Base-Backbone interact. energy: -0.726 local terms energy: -328.457384 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -70.237 flat angles C4'-P-C4' energy: -75.052 flat angles P-C4'-P energy: -51.685 tors. eta vs tors. theta energy: -76.897 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1038.282459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.282459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.774336 (E_RNA) where: Base-Base interactions energy: -759.187 where: short stacking energy: -287.505 Base-Backbone interact. energy: -1.132 local terms energy: -280.455007 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -64.358 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -42.399 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: 2.492 (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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -934.979139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.979139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.833181 (E_RNA) where: Base-Base interactions energy: -694.436 where: short stacking energy: -257.024 Base-Backbone interact. energy: 2.532 local terms energy: -255.929751 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -58.259 flat angles C4'-P-C4' energy: -59.509 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 12.854 (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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1047.389380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.389380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.326481 (E_RNA) where: Base-Base interactions energy: -769.144 where: short stacking energy: -288.220 Base-Backbone interact. energy: -1.535 local terms energy: -279.647704 where: bonds (distance) C4'-P energy: -50.601 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -76.961 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1339.345195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.345195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.615836 (E_RNA) where: Base-Base interactions energy: -996.199 where: short stacking energy: -370.957 Base-Backbone interact. energy: -3.809 local terms energy: -339.607898 where: bonds (distance) C4'-P energy: -72.813 bonds (distance) P-C4' energy: -62.923 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -53.194 tors. eta vs tors. theta energy: -87.265 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: 155 Temperature: 0.950000 Total energy: -1270.204711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.204711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.822511 (E_RNA) where: Base-Base interactions energy: -923.714 where: short stacking energy: -360.687 Base-Backbone interact. energy: -2.276 local terms energy: -344.832267 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -71.413 flat angles P-C4'-P energy: -58.865 tors. eta vs tors. theta energy: -90.139 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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1245.964517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.964517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.735636 (E_RNA) where: Base-Base interactions energy: -920.438 where: short stacking energy: -355.658 Base-Backbone interact. energy: -1.741 local terms energy: -324.555943 where: bonds (distance) C4'-P energy: -62.462 bonds (distance) P-C4' energy: -71.092 flat angles C4'-P-C4' energy: -70.782 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -80.399 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1211.799842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.799842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.119633 (E_RNA) where: Base-Base interactions energy: -875.644 where: short stacking energy: -345.835 Base-Backbone interact. energy: 0.385 local terms energy: -337.860679 where: bonds (distance) C4'-P energy: -72.470 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -69.705 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -93.202 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: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1167.480121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.480121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.723829 (E_RNA) where: Base-Base interactions energy: -865.053 where: short stacking energy: -326.001 Base-Backbone interact. energy: 2.327 local terms energy: -304.997798 where: bonds (distance) C4'-P energy: -50.727 bonds (distance) P-C4' energy: -64.625 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -35.612 tors. eta vs tors. theta energy: -85.308 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1158.597127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.597127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.114308 (E_RNA) where: Base-Base interactions energy: -846.670 where: short stacking energy: -321.380 Base-Backbone interact. energy: 2.364 local terms energy: -315.807976 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -66.772 flat angles C4'-P-C4' energy: -73.442 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -78.359 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: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1125.683748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.683748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.649226 (E_RNA) where: Base-Base interactions energy: -832.976 where: short stacking energy: -319.455 Base-Backbone interact. energy: -0.998 local terms energy: -292.674920 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -67.018 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -75.635 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1053.607309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.607309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.048552 (E_RNA) where: Base-Base interactions energy: -776.584 where: short stacking energy: -287.550 Base-Backbone interact. energy: 0.506 local terms energy: -280.970472 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -69.095 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -919.945636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.945636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.936016 (E_RNA) where: Base-Base interactions energy: -657.456 where: short stacking energy: -249.717 Base-Backbone interact. energy: -1.396 local terms energy: -272.084100 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -57.674 flat angles C4'-P-C4' energy: -65.558 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -55.156 Dist. restrs. and SS energy: 10.990 (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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1030.487132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.487132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.414659 (E_RNA) where: Base-Base interactions energy: -767.833 where: short stacking energy: -291.965 Base-Backbone interact. energy: -2.872 local terms energy: -265.709642 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -42.465 flat angles C4'-P-C4' energy: -58.812 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -64.577 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1331.773776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.773776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.083151 (E_RNA) where: Base-Base interactions energy: -994.018 where: short stacking energy: -385.068 Base-Backbone interact. energy: -3.924 local terms energy: -334.141488 where: bonds (distance) C4'-P energy: -56.416 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -71.624 flat angles P-C4'-P energy: -49.702 tors. eta vs tors. theta energy: -86.354 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1264.969219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.969219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.365598 (E_RNA) where: Base-Base interactions energy: -929.350 where: short stacking energy: -359.768 Base-Backbone interact. energy: 0.776 local terms energy: -336.791416 where: bonds (distance) C4'-P energy: -56.794 bonds (distance) P-C4' energy: -66.525 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -58.013 tors. eta vs tors. theta energy: -87.130 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1257.726758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.726758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.442859 (E_RNA) where: Base-Base interactions energy: -936.118 where: short stacking energy: -361.453 Base-Backbone interact. energy: -2.077 local terms energy: -320.247646 where: bonds (distance) C4'-P energy: -61.650 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -89.541 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1212.304829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.304829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.834766 (E_RNA) where: Base-Base interactions energy: -883.615 where: short stacking energy: -357.494 Base-Backbone interact. energy: -2.510 local terms energy: -326.710277 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -69.870 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -88.945 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1177.827677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.827677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.655667 (E_RNA) where: Base-Base interactions energy: -870.084 where: short stacking energy: -352.592 Base-Backbone interact. energy: 2.700 local terms energy: -311.272353 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -61.154 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -88.613 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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1180.890865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.890865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.601373 (E_RNA) where: Base-Base interactions energy: -860.473 where: short stacking energy: -316.646 Base-Backbone interact. energy: -3.143 local terms energy: -317.985219 where: bonds (distance) C4'-P energy: -55.602 bonds (distance) P-C4' energy: -67.544 flat angles C4'-P-C4' energy: -69.947 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -78.260 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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1135.870731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.870731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.692106 (E_RNA) where: Base-Base interactions energy: -844.003 where: short stacking energy: -332.357 Base-Backbone interact. energy: 1.695 local terms energy: -294.384224 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -80.686 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: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1069.903391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.903391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.514715 (E_RNA) where: Base-Base interactions energy: -788.776 where: short stacking energy: -292.260 Base-Backbone interact. energy: 5.518 local terms energy: -289.256458 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -66.327 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -70.256 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1073.447800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.447800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.640955 (E_RNA) where: Base-Base interactions energy: -818.580 where: short stacking energy: -318.136 Base-Backbone interact. energy: -2.019 local terms energy: -255.042295 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -69.237 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -888.111526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.111526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.365848 (E_RNA) where: Base-Base interactions energy: -649.661 where: short stacking energy: -249.144 Base-Backbone interact. energy: 4.573 local terms energy: -254.277619 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -61.635 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1328.959779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.959779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.617088 (E_RNA) where: Base-Base interactions energy: -983.333 where: short stacking energy: -360.555 Base-Backbone interact. energy: -2.831 local terms energy: -343.453365 where: bonds (distance) C4'-P energy: -63.758 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -75.327 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -89.375 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1272.110325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.110325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.865878 (E_RNA) where: Base-Base interactions energy: -922.952 where: short stacking energy: -353.585 Base-Backbone interact. energy: 2.041 local terms energy: -351.955513 where: bonds (distance) C4'-P energy: -58.780 bonds (distance) P-C4' energy: -73.914 flat angles C4'-P-C4' energy: -75.703 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -89.471 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1242.362698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.362698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.222081 (E_RNA) where: Base-Base interactions energy: -904.002 where: short stacking energy: -346.090 Base-Backbone interact. energy: -3.208 local terms energy: -336.011245 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -72.665 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -91.400 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1215.731637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.731637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.842601 (E_RNA) where: Base-Base interactions energy: -884.654 where: short stacking energy: -345.059 Base-Backbone interact. energy: -2.396 local terms energy: -329.792698 where: bonds (distance) C4'-P energy: -61.582 bonds (distance) P-C4' energy: -73.191 flat angles C4'-P-C4' energy: -64.444 flat angles P-C4'-P energy: -45.743 tors. eta vs tors. theta energy: -84.833 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1174.874033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.874033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.354546 (E_RNA) where: Base-Base interactions energy: -853.082 where: short stacking energy: -321.151 Base-Backbone interact. energy: -1.256 local terms energy: -321.016786 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -70.167 flat angles C4'-P-C4' energy: -66.392 flat angles P-C4'-P energy: -46.474 tors. eta vs tors. theta energy: -80.552 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: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1140.617125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.617125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.352704 (E_RNA) where: Base-Base interactions energy: -841.271 where: short stacking energy: -330.057 Base-Backbone interact. energy: -2.502 local terms energy: -297.579746 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -61.292 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -39.588 tors. eta vs tors. theta energy: -72.675 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1138.197713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.197713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.008842 (E_RNA) where: Base-Base interactions energy: -857.840 where: short stacking energy: -331.292 Base-Backbone interact. energy: -0.402 local terms energy: -280.766837 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -64.155 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -80.602 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: 157 Temperature: 1.250000 Total energy: -1052.260515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.260515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.049060 (E_RNA) where: Base-Base interactions energy: -781.533 where: short stacking energy: -294.548 Base-Backbone interact. energy: -2.887 local terms energy: -271.629173 where: bonds (distance) C4'-P energy: -56.541 bonds (distance) P-C4' energy: -59.456 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -71.690 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1053.302021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.302021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.550650 (E_RNA) where: Base-Base interactions energy: -786.749 where: short stacking energy: -295.273 Base-Backbone interact. energy: 1.149 local terms energy: -269.950003 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -73.189 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -946.112199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.112199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.214086 (E_RNA) where: Base-Base interactions energy: -704.199 where: short stacking energy: -275.418 Base-Backbone interact. energy: -0.445 local terms energy: -251.569642 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1342.888155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.888155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.164879 (E_RNA) where: Base-Base interactions energy: -985.809 where: short stacking energy: -360.849 Base-Backbone interact. energy: -2.069 local terms energy: -355.287268 where: bonds (distance) C4'-P energy: -74.188 bonds (distance) P-C4' energy: -73.876 flat angles C4'-P-C4' energy: -79.197 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -80.170 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: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1280.981955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.981955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.978374 (E_RNA) where: Base-Base interactions energy: -916.712 where: short stacking energy: -356.508 Base-Backbone interact. energy: -5.500 local terms energy: -359.766492 where: bonds (distance) C4'-P energy: -72.135 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -76.610 flat angles P-C4'-P energy: -57.344 tors. eta vs tors. theta energy: -94.633 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1251.237747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.237747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.630691 (E_RNA) where: Base-Base interactions energy: -927.337 where: short stacking energy: -353.863 Base-Backbone interact. energy: -2.288 local terms energy: -322.006232 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -72.293 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -89.641 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1225.154300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.154300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.747656 (E_RNA) where: Base-Base interactions energy: -898.294 where: short stacking energy: -348.969 Base-Backbone interact. energy: -4.012 local terms energy: -323.441237 where: bonds (distance) C4'-P energy: -54.866 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -89.593 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1152.438846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.438846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.914464 (E_RNA) where: Base-Base interactions energy: -846.504 where: short stacking energy: -318.626 Base-Backbone interact. energy: -3.046 local terms energy: -303.364420 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -60.689 flat angles C4'-P-C4' energy: -68.886 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -70.717 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1156.665263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.665263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.458683 (E_RNA) where: Base-Base interactions energy: -863.189 where: short stacking energy: -333.324 Base-Backbone interact. energy: 1.631 local terms energy: -295.901390 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -64.846 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -88.206 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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1123.682743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.682743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.732193 (E_RNA) where: Base-Base interactions energy: -836.941 where: short stacking energy: -319.746 Base-Backbone interact. energy: -2.298 local terms energy: -285.493341 where: bonds (distance) C4'-P energy: -57.991 bonds (distance) P-C4' energy: -60.823 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -40.073 tors. eta vs tors. theta energy: -73.073 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: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1094.817572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.817572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.524200 (E_RNA) where: Base-Base interactions energy: -811.208 where: short stacking energy: -322.134 Base-Backbone interact. energy: 1.263 local terms energy: -289.578709 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -61.667 flat angles P-C4'-P energy: -42.362 tors. eta vs tors. theta energy: -75.556 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. 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: -1062.764651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.764651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.389835 (E_RNA) where: Base-Base interactions energy: -785.285 where: short stacking energy: -297.927 Base-Backbone interact. energy: 0.522 local terms energy: -279.627173 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -55.917 flat angles C4'-P-C4' energy: -70.300 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -61.436 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -970.282165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.282165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.478836 (E_RNA) where: Base-Base interactions energy: -737.792 where: short stacking energy: -281.708 Base-Backbone interact. energy: 6.605 local terms energy: -246.291867 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1328.343392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.343392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.938867 (E_RNA) where: Base-Base interactions energy: -977.538 where: short stacking energy: -363.577 Base-Backbone interact. energy: -0.006 local terms energy: -351.394928 where: bonds (distance) C4'-P energy: -65.546 bonds (distance) P-C4' energy: -71.554 flat angles C4'-P-C4' energy: -70.921 flat angles P-C4'-P energy: -56.890 tors. eta vs tors. theta energy: -86.484 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1267.030579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.030579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.338436 (E_RNA) where: Base-Base interactions energy: -923.551 where: short stacking energy: -363.077 Base-Backbone interact. energy: -1.716 local terms energy: -342.072310 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -71.201 flat angles C4'-P-C4' energy: -67.981 flat angles P-C4'-P energy: -55.064 tors. eta vs tors. theta energy: -91.736 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1251.231387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.231387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.426190 (E_RNA) where: Base-Base interactions energy: -912.683 where: short stacking energy: -353.670 Base-Backbone interact. energy: -2.106 local terms energy: -337.637104 where: bonds (distance) C4'-P energy: -68.417 bonds (distance) P-C4' energy: -63.239 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -51.997 tors. eta vs tors. theta energy: -79.261 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1231.297394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.297394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.265792 (E_RNA) where: Base-Base interactions energy: -876.483 where: short stacking energy: -353.664 Base-Backbone interact. energy: -1.692 local terms energy: -354.090301 where: bonds (distance) C4'-P energy: -59.644 bonds (distance) P-C4' energy: -66.892 flat angles C4'-P-C4' energy: -80.190 flat angles P-C4'-P energy: -53.270 tors. eta vs tors. theta energy: -94.093 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1180.397557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.397557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.608532 (E_RNA) where: Base-Base interactions energy: -878.790 where: short stacking energy: -343.690 Base-Backbone interact. energy: 0.497 local terms energy: -302.314626 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -61.018 flat angles C4'-P-C4' energy: -63.329 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -84.477 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1136.726224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.726224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.951064 (E_RNA) where: Base-Base interactions energy: -848.253 where: short stacking energy: -322.604 Base-Backbone interact. energy: -0.582 local terms energy: -289.116616 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -67.488 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -78.176 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: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1121.089023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.089023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.926185 (E_RNA) where: Base-Base interactions energy: -822.979 where: short stacking energy: -306.990 Base-Backbone interact. energy: -1.204 local terms energy: -297.743082 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -63.991 flat angles C4'-P-C4' energy: -70.016 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -72.631 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1074.920772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.920772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.565916 (E_RNA) where: Base-Base interactions energy: -795.616 where: short stacking energy: -305.071 Base-Backbone interact. energy: -2.221 local terms energy: -280.728844 where: bonds (distance) C4'-P energy: -55.788 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -57.034 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1056.535233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.535233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.705603 (E_RNA) where: Base-Base interactions energy: -784.194 where: short stacking energy: -300.351 Base-Backbone interact. energy: 5.856 local terms energy: -280.368088 where: bonds (distance) C4'-P energy: -47.469 bonds (distance) P-C4' energy: -62.048 flat angles C4'-P-C4' energy: -71.283 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -961.509287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.509287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.592471 (E_RNA) where: Base-Base interactions energy: -708.085 where: short stacking energy: -248.426 Base-Backbone interact. energy: -2.555 local terms energy: -255.952211 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1315.824401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.824401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.618122 (E_RNA) where: Base-Base interactions energy: -979.318 where: short stacking energy: -368.272 Base-Backbone interact. energy: -1.906 local terms energy: -335.394526 where: bonds (distance) C4'-P energy: -63.943 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -72.607 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -84.761 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: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1269.635359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.635359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.136887 (E_RNA) where: Base-Base interactions energy: -914.242 where: short stacking energy: -354.612 Base-Backbone interact. energy: -4.451 local terms energy: -351.444318 where: bonds (distance) C4'-P energy: -65.406 bonds (distance) P-C4' energy: -69.884 flat angles C4'-P-C4' energy: -66.429 flat angles P-C4'-P energy: -53.767 tors. eta vs tors. theta energy: -95.958 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1277.092139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.092139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.573329 (E_RNA) where: Base-Base interactions energy: -930.840 where: short stacking energy: -372.121 Base-Backbone interact. energy: -2.552 local terms energy: -344.180941 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -62.146 flat angles C4'-P-C4' energy: -71.635 flat angles P-C4'-P energy: -50.852 tors. eta vs tors. theta energy: -96.545 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1221.133425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.133425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.353896 (E_RNA) where: Base-Base interactions energy: -898.259 where: short stacking energy: -336.715 Base-Backbone interact. energy: -1.982 local terms energy: -322.112402 where: bonds (distance) C4'-P energy: -65.227 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -73.918 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -77.601 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: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1196.672880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.672880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.029772 (E_RNA) where: Base-Base interactions energy: -884.969 where: short stacking energy: -348.770 Base-Backbone interact. energy: -0.602 local terms energy: -311.459386 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -66.811 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -82.481 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: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1165.848451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.848451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.409507 (E_RNA) where: Base-Base interactions energy: -862.848 where: short stacking energy: -334.346 Base-Backbone interact. energy: -0.668 local terms energy: -302.893306 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -80.754 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -76.664 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1137.651141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.651141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.815213 (E_RNA) where: Base-Base interactions energy: -821.426 where: short stacking energy: -333.675 Base-Backbone interact. energy: -0.978 local terms energy: -316.410995 where: bonds (distance) C4'-P energy: -54.919 bonds (distance) P-C4' energy: -58.982 flat angles C4'-P-C4' energy: -71.725 flat angles P-C4'-P energy: -50.588 tors. eta vs tors. theta energy: -80.198 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1095.267978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.267978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.921364 (E_RNA) where: Base-Base interactions energy: -798.085 where: short stacking energy: -308.453 Base-Backbone interact. energy: -1.768 local terms energy: -298.067540 where: bonds (distance) C4'-P energy: -55.039 bonds (distance) P-C4' energy: -51.903 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -80.367 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -990.547491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.547491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.429665 (E_RNA) where: Base-Base interactions energy: -739.551 where: short stacking energy: -277.537 Base-Backbone interact. energy: -0.580 local terms energy: -255.298567 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -57.837 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1002.718557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.718557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.920949 (E_RNA) where: Base-Base interactions energy: -736.827 where: short stacking energy: -276.021 Base-Backbone interact. energy: -0.785 local terms energy: -270.308247 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -55.770 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 5.202 (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: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1321.173595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.173595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.492136 (E_RNA) where: Base-Base interactions energy: -978.497 where: short stacking energy: -367.256 Base-Backbone interact. energy: -2.487 local terms energy: -340.507622 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -73.631 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -47.990 tors. eta vs tors. theta energy: -90.727 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1266.230943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.230943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.672463 (E_RNA) where: Base-Base interactions energy: -936.702 where: short stacking energy: -351.485 Base-Backbone interact. energy: -0.571 local terms energy: -329.400011 where: bonds (distance) C4'-P energy: -67.272 bonds (distance) P-C4' energy: -60.170 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -95.317 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1249.397547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.059235 (E_RNA) where: Base-Base interactions energy: -909.793 where: short stacking energy: -356.795 Base-Backbone interact. energy: -3.283 local terms energy: -336.983553 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -66.023 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -93.258 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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1225.185590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.185590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.334851 (E_RNA) where: Base-Base interactions energy: -895.217 where: short stacking energy: -346.821 Base-Backbone interact. energy: 0.760 local terms energy: -331.878125 where: bonds (distance) C4'-P energy: -61.821 bonds (distance) P-C4' energy: -70.740 flat angles C4'-P-C4' energy: -69.052 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -82.292 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1193.183691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.183691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.293892 (E_RNA) where: Base-Base interactions energy: -866.477 where: short stacking energy: -345.782 Base-Backbone interact. energy: 0.002 local terms energy: -327.818838 where: bonds (distance) C4'-P energy: -58.971 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -71.271 flat angles P-C4'-P energy: -53.262 tors. eta vs tors. theta energy: -85.290 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: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1135.228148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.228148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.876804 (E_RNA) where: Base-Base interactions energy: -826.306 where: short stacking energy: -315.879 Base-Backbone interact. energy: -1.181 local terms energy: -308.390552 where: bonds (distance) C4'-P energy: -61.070 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -83.249 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1144.064352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.064352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.939975 (E_RNA) where: Base-Base interactions energy: -851.716 where: short stacking energy: -330.533 Base-Backbone interact. energy: -0.168 local terms energy: -293.055527 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -67.831 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -74.558 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1117.140805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.140805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.641725 (E_RNA) where: Base-Base interactions energy: -841.605 where: short stacking energy: -331.296 Base-Backbone interact. energy: 1.125 local terms energy: -278.161328 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -65.672 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -79.279 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1032.743945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.743945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.238959 (E_RNA) where: Base-Base interactions energy: -754.738 where: short stacking energy: -279.986 Base-Backbone interact. energy: -0.372 local terms energy: -281.129013 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -47.739 tors. eta vs tors. theta energy: -55.075 Dist. restrs. and SS energy: 3.495 (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: 161 Temperature: 1.350000 Total energy: -995.271220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.271220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.922768 (E_RNA) where: Base-Base interactions energy: -740.681 where: short stacking energy: -266.276 Base-Backbone interact. energy: -3.277 local terms energy: -255.964444 where: bonds (distance) C4'-P energy: -62.078 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -57.109 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1317.473435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.473435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.079279 (E_RNA) where: Base-Base interactions energy: -966.007 where: short stacking energy: -366.419 Base-Backbone interact. energy: 0.607 local terms energy: -352.679408 where: bonds (distance) C4'-P energy: -67.057 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -62.884 flat angles P-C4'-P energy: -51.603 tors. eta vs tors. theta energy: -92.134 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: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1266.514043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.514043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.194950 (E_RNA) where: Base-Base interactions energy: -920.846 where: short stacking energy: -359.031 Base-Backbone interact. energy: -4.131 local terms energy: -342.218283 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -73.516 flat angles P-C4'-P energy: -49.507 tors. eta vs tors. theta energy: -94.228 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: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1245.043378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.043378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.810332 (E_RNA) where: Base-Base interactions energy: -895.348 where: short stacking energy: -357.981 Base-Backbone interact. energy: 0.907 local terms energy: -351.369871 where: bonds (distance) C4'-P energy: -67.526 bonds (distance) P-C4' energy: -58.110 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -57.276 tors. eta vs tors. theta energy: -99.678 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1220.825539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.825539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.626748 (E_RNA) where: Base-Base interactions energy: -894.143 where: short stacking energy: -338.052 Base-Backbone interact. energy: -3.389 local terms energy: -324.095670 where: bonds (distance) C4'-P energy: -57.835 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -73.158 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -82.497 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: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1156.772645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.772645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.870171 (E_RNA) where: Base-Base interactions energy: -837.993 where: short stacking energy: -327.206 Base-Backbone interact. energy: -3.089 local terms energy: -316.787612 where: bonds (distance) C4'-P energy: -57.587 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -75.384 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -73.603 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: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1157.717227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.717227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.607690 (E_RNA) where: Base-Base interactions energy: -855.886 where: short stacking energy: -318.067 Base-Backbone interact. energy: -2.549 local terms energy: -300.173356 where: bonds (distance) C4'-P energy: -63.194 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -67.383 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -84.430 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: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1130.196942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.196942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.346255 (E_RNA) where: Base-Base interactions energy: -831.086 where: short stacking energy: -319.450 Base-Backbone interact. energy: -1.774 local terms energy: -298.486151 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -45.560 tors. eta vs tors. theta energy: -81.902 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: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1113.257981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.257981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.637804 (E_RNA) where: Base-Base interactions energy: -828.492 where: short stacking energy: -319.093 Base-Backbone interact. energy: 0.345 local terms energy: -291.490907 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -61.367 flat angles C4'-P-C4' energy: -76.294 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -977.174126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.174126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.466346 (E_RNA) where: Base-Base interactions energy: -715.774 where: short stacking energy: -256.265 Base-Backbone interact. energy: 2.619 local terms energy: -268.312163 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1006.217192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.217192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.924153 (E_RNA) where: Base-Base interactions energy: -762.382 where: short stacking energy: -283.521 Base-Backbone interact. energy: -0.872 local terms energy: -248.670599 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -49.095 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -50.391 tors. eta vs tors. theta energy: -55.067 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1322.447657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.447657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.030621 (E_RNA) where: Base-Base interactions energy: -979.617 where: short stacking energy: -362.105 Base-Backbone interact. energy: -2.701 local terms energy: -340.712961 where: bonds (distance) C4'-P energy: -70.655 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -79.187 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -79.991 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1285.198012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.198012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.728473 (E_RNA) where: Base-Base interactions energy: -931.140 where: short stacking energy: -344.418 Base-Backbone interact. energy: -2.817 local terms energy: -351.771159 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -75.913 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -92.717 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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1238.364365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.364365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.885852 (E_RNA) where: Base-Base interactions energy: -913.365 where: short stacking energy: -351.482 Base-Backbone interact. energy: -0.850 local terms energy: -324.671104 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -65.316 flat angles P-C4'-P energy: -49.075 tors. eta vs tors. theta energy: -88.852 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1227.970320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.970320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.501256 (E_RNA) where: Base-Base interactions energy: -907.952 where: short stacking energy: -336.767 Base-Backbone interact. energy: -0.128 local terms energy: -320.421180 where: bonds (distance) C4'-P energy: -57.717 bonds (distance) P-C4' energy: -55.020 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -84.451 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1169.626727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.626727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.009498 (E_RNA) where: Base-Base interactions energy: -865.636 where: short stacking energy: -326.383 Base-Backbone interact. energy: -0.952 local terms energy: -303.421692 where: bonds (distance) C4'-P energy: -56.542 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -45.633 tors. eta vs tors. theta energy: -78.053 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: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1178.131591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.131591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.057462 (E_RNA) where: Base-Base interactions energy: -858.628 where: short stacking energy: -329.701 Base-Backbone interact. energy: -4.222 local terms energy: -316.207476 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -61.601 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -45.232 tors. eta vs tors. theta energy: -84.925 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1142.126388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.126388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.860771 (E_RNA) where: Base-Base interactions energy: -849.856 where: short stacking energy: -331.731 Base-Backbone interact. energy: 0.634 local terms energy: -293.638565 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1116.486580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.486580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.648988 (E_RNA) where: Base-Base interactions energy: -829.015 where: short stacking energy: -310.614 Base-Backbone interact. energy: -1.838 local terms energy: -286.796317 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -77.278 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -997.244309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.244309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.063746 (E_RNA) where: Base-Base interactions energy: -751.350 where: short stacking energy: -271.505 Base-Backbone interact. energy: -1.139 local terms energy: -250.574696 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -63.334 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 5.819 (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: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -992.918297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.918297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.504640 (E_RNA) where: Base-Base interactions energy: -746.634 where: short stacking energy: -283.469 Base-Backbone interact. energy: 0.009 local terms energy: -248.878821 where: bonds (distance) C4'-P energy: -58.938 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1316.340010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.340010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.081964 (E_RNA) where: Base-Base interactions energy: -980.929 where: short stacking energy: -365.207 Base-Backbone interact. energy: -3.359 local terms energy: -332.793901 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -73.866 flat angles P-C4'-P energy: -59.105 tors. eta vs tors. theta energy: -85.243 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1281.387494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.387494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.458101 (E_RNA) where: Base-Base interactions energy: -946.810 where: short stacking energy: -363.377 Base-Backbone interact. energy: -3.465 local terms energy: -332.183141 where: bonds (distance) C4'-P energy: -56.932 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -73.456 flat angles P-C4'-P energy: -44.221 tors. eta vs tors. theta energy: -91.089 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: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1251.882303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.882303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.271868 (E_RNA) where: Base-Base interactions energy: -918.186 where: short stacking energy: -342.595 Base-Backbone interact. energy: -2.089 local terms energy: -331.996615 where: bonds (distance) C4'-P energy: -69.691 bonds (distance) P-C4' energy: -68.242 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -42.091 tors. eta vs tors. theta energy: -81.083 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: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1197.291415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.291415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.995829 (E_RNA) where: Base-Base interactions energy: -884.498 where: short stacking energy: -331.453 Base-Backbone interact. energy: 0.791 local terms energy: -314.289547 where: bonds (distance) C4'-P energy: -56.278 bonds (distance) P-C4' energy: -64.751 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -79.994 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: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1186.686799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.686799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.699826 (E_RNA) where: Base-Base interactions energy: -865.327 where: short stacking energy: -334.903 Base-Backbone interact. energy: -2.260 local terms energy: -320.112810 where: bonds (distance) C4'-P energy: -55.426 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -72.222 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -82.952 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1146.438442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.438442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.162604 (E_RNA) where: Base-Base interactions energy: -843.424 where: short stacking energy: -332.425 Base-Backbone interact. energy: -2.444 local terms energy: -301.295095 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -60.054 flat angles C4'-P-C4' energy: -72.186 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -78.703 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1113.737280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.737280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.594769 (E_RNA) where: Base-Base interactions energy: -821.089 where: short stacking energy: -310.317 Base-Backbone interact. energy: 1.225 local terms energy: -294.730685 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -79.820 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: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1122.720234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.720234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.568229 (E_RNA) where: Base-Base interactions energy: -833.666 where: short stacking energy: -318.694 Base-Backbone interact. energy: -2.758 local terms energy: -287.143692 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -66.482 flat angles P-C4'-P energy: -45.016 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1033.815631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.815631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.843995 (E_RNA) where: Base-Base interactions energy: -748.383 where: short stacking energy: -302.491 Base-Backbone interact. energy: 2.537 local terms energy: -292.997912 where: bonds (distance) C4'-P energy: -57.694 bonds (distance) P-C4' energy: -65.910 flat angles C4'-P-C4' energy: -65.995 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -986.317748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.317748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.122447 (E_RNA) where: Base-Base interactions energy: -734.703 where: short stacking energy: -270.972 Base-Backbone interact. energy: 1.915 local terms energy: -258.334664 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1340.441345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.441345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.413936 (E_RNA) where: Base-Base interactions energy: -987.631 where: short stacking energy: -358.988 Base-Backbone interact. energy: -3.650 local terms energy: -350.132472 where: bonds (distance) C4'-P energy: -61.253 bonds (distance) P-C4' energy: -71.076 flat angles C4'-P-C4' energy: -81.694 flat angles P-C4'-P energy: -54.652 tors. eta vs tors. theta energy: -81.457 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: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1251.924781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.924781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.550763 (E_RNA) where: Base-Base interactions energy: -914.524 where: short stacking energy: -349.403 Base-Backbone interact. energy: -3.751 local terms energy: -334.275817 where: bonds (distance) C4'-P energy: -72.303 bonds (distance) P-C4' energy: -62.581 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -89.256 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1242.712594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.712594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.454559 (E_RNA) where: Base-Base interactions energy: -912.771 where: short stacking energy: -355.694 Base-Backbone interact. energy: -3.532 local terms energy: -327.151437 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -63.165 flat angles C4'-P-C4' energy: -74.915 flat angles P-C4'-P energy: -43.573 tors. eta vs tors. theta energy: -86.626 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1204.756755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.756755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.524971 (E_RNA) where: Base-Base interactions energy: -882.593 where: short stacking energy: -336.823 Base-Backbone interact. energy: -3.454 local terms energy: -319.477352 where: bonds (distance) C4'-P energy: -60.952 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -52.854 tors. eta vs tors. theta energy: -80.661 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1177.727913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.727913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.297044 (E_RNA) where: Base-Base interactions energy: -882.430 where: short stacking energy: -338.840 Base-Backbone interact. energy: 2.228 local terms energy: -298.094705 where: bonds (distance) C4'-P energy: -60.504 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -43.500 tors. eta vs tors. theta energy: -79.275 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1142.569876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.569876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.900598 (E_RNA) where: Base-Base interactions energy: -853.072 where: short stacking energy: -334.648 Base-Backbone interact. energy: -0.455 local terms energy: -290.373541 where: bonds (distance) C4'-P energy: -61.026 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -84.333 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1127.152966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.152966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.949191 (E_RNA) where: Base-Base interactions energy: -837.778 where: short stacking energy: -321.351 Base-Backbone interact. energy: 1.022 local terms energy: -291.192758 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -64.610 flat angles C4'-P-C4' energy: -63.294 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -76.751 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1082.743474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.743474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.946927 (E_RNA) where: Base-Base interactions energy: -801.516 where: short stacking energy: -297.505 Base-Backbone interact. energy: 0.377 local terms energy: -285.808542 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -66.851 flat angles C4'-P-C4' energy: -66.255 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -66.983 Dist. restrs. and SS energy: 4.203 (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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1072.535101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.535101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.897333 (E_RNA) where: Base-Base interactions energy: -802.332 where: short stacking energy: -316.982 Base-Backbone interact. energy: -1.368 local terms energy: -272.197433 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -52.181 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -73.741 Dist. restrs. and SS energy: 3.362 (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: 165 Temperature: 1.350000 Total energy: -962.649585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.649585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.687092 (E_RNA) where: Base-Base interactions energy: -740.881 where: short stacking energy: -277.699 Base-Backbone interact. energy: 3.196 local terms energy: -233.001745 where: bonds (distance) C4'-P energy: -51.403 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -54.077 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1339.982895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.982895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.486953 (E_RNA) where: Base-Base interactions energy: -996.389 where: short stacking energy: -366.598 Base-Backbone interact. energy: -5.035 local terms energy: -339.062757 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -72.855 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -84.557 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1252.421513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.421513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.080419 (E_RNA) where: Base-Base interactions energy: -924.562 where: short stacking energy: -349.460 Base-Backbone interact. energy: -2.032 local terms energy: -326.487309 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -64.523 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -83.000 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1239.720606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.720606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.586988 (E_RNA) where: Base-Base interactions energy: -888.385 where: short stacking energy: -338.277 Base-Backbone interact. energy: 1.709 local terms energy: -353.910949 where: bonds (distance) C4'-P energy: -71.384 bonds (distance) P-C4' energy: -62.066 flat angles C4'-P-C4' energy: -78.614 flat angles P-C4'-P energy: -50.270 tors. eta vs tors. theta energy: -91.577 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: 166 Temperature: 1.050000 Total energy: -1228.904687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.904687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.221267 (E_RNA) where: Base-Base interactions energy: -899.571 where: short stacking energy: -348.613 Base-Backbone interact. energy: -2.161 local terms energy: -327.489038 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -61.115 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -52.728 tors. eta vs tors. theta energy: -84.025 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1169.795838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.795838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.119580 (E_RNA) where: Base-Base interactions energy: -850.629 where: short stacking energy: -323.126 Base-Backbone interact. energy: 0.897 local terms energy: -321.387366 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -75.248 flat angles P-C4'-P energy: -46.250 tors. eta vs tors. theta energy: -77.025 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1173.588809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.588809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.242117 (E_RNA) where: Base-Base interactions energy: -882.241 where: short stacking energy: -340.802 Base-Backbone interact. energy: -2.676 local terms energy: -289.325315 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -57.527 flat angles C4'-P-C4' energy: -53.245 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -82.191 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: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1101.867653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.867653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.400533 (E_RNA) where: Base-Base interactions energy: -815.528 where: short stacking energy: -314.562 Base-Backbone interact. energy: -1.022 local terms energy: -287.850633 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -69.628 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -73.122 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: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1143.183269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.183269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.306193 (E_RNA) where: Base-Base interactions energy: -849.342 where: short stacking energy: -330.510 Base-Backbone interact. energy: -1.438 local terms energy: -294.525498 where: bonds (distance) C4'-P energy: -63.307 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -66.932 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -77.818 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1096.764321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.764321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.129915 (E_RNA) where: Base-Base interactions energy: -823.468 where: short stacking energy: -310.207 Base-Backbone interact. energy: 4.364 local terms energy: -279.025365 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -40.855 tors. eta vs tors. theta energy: -76.713 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: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1009.410946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.410946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.567689 (E_RNA) where: Base-Base interactions energy: -744.469 where: short stacking energy: -290.302 Base-Backbone interact. energy: 5.751 local terms energy: -273.849885 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -66.801 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -63.507 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1332.656219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.656219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.172028 (E_RNA) where: Base-Base interactions energy: -981.026 where: short stacking energy: -371.799 Base-Backbone interact. energy: -2.271 local terms energy: -349.875578 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -76.967 flat angles C4'-P-C4' energy: -72.659 flat angles P-C4'-P energy: -52.841 tors. eta vs tors. theta energy: -86.041 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: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1245.386579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.386579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.945100 (E_RNA) where: Base-Base interactions energy: -910.253 where: short stacking energy: -342.120 Base-Backbone interact. energy: -1.477 local terms energy: -334.215235 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -63.887 flat angles C4'-P-C4' energy: -70.974 flat angles P-C4'-P energy: -49.888 tors. eta vs tors. theta energy: -84.180 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1232.661950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.661950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.509667 (E_RNA) where: Base-Base interactions energy: -906.674 where: short stacking energy: -364.469 Base-Backbone interact. energy: -2.245 local terms energy: -324.590450 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -65.477 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1237.316892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.316892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.968585 (E_RNA) where: Base-Base interactions energy: -909.555 where: short stacking energy: -353.413 Base-Backbone interact. energy: 0.094 local terms energy: -328.507049 where: bonds (distance) C4'-P energy: -71.786 bonds (distance) P-C4' energy: -62.640 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -45.296 tors. eta vs tors. theta energy: -88.463 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1195.192964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.192964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.401940 (E_RNA) where: Base-Base interactions energy: -869.065 where: short stacking energy: -335.454 Base-Backbone interact. energy: -2.263 local terms energy: -325.073947 where: bonds (distance) C4'-P energy: -70.273 bonds (distance) P-C4' energy: -61.593 flat angles C4'-P-C4' energy: -67.653 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -76.976 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1162.744328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.744328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.396325 (E_RNA) where: Base-Base interactions energy: -860.797 where: short stacking energy: -323.839 Base-Backbone interact. energy: -1.405 local terms energy: -302.194996 where: bonds (distance) C4'-P energy: -56.500 bonds (distance) P-C4' energy: -63.385 flat angles C4'-P-C4' energy: -66.218 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -84.947 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1106.073357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.073357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.833730 (E_RNA) where: Base-Base interactions energy: -834.337 where: short stacking energy: -337.868 Base-Backbone interact. energy: 2.932 local terms energy: -277.428666 where: bonds (distance) C4'-P energy: -55.199 bonds (distance) P-C4' energy: -54.731 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -78.774 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1114.382831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.382831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.779647 (E_RNA) where: Base-Base interactions energy: -812.363 where: short stacking energy: -320.229 Base-Backbone interact. energy: -0.820 local terms energy: -302.597105 where: bonds (distance) C4'-P energy: -60.313 bonds (distance) P-C4' energy: -61.000 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -75.527 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1093.366376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.366376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.691967 (E_RNA) where: Base-Base interactions energy: -812.499 where: short stacking energy: -308.008 Base-Backbone interact. energy: -1.829 local terms energy: -281.364486 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -80.098 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: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -974.244144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.244144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.448519 (E_RNA) where: Base-Base interactions energy: -736.060 where: short stacking energy: -276.420 Base-Backbone interact. energy: 1.539 local terms energy: -245.927595 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 6.204 (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: 168 Temperature: 0.900000 Total energy: -1328.196163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.196163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.596531 (E_RNA) where: Base-Base interactions energy: -983.931 where: short stacking energy: -354.122 Base-Backbone interact. energy: -2.903 local terms energy: -341.761874 where: bonds (distance) C4'-P energy: -63.132 bonds (distance) P-C4' energy: -71.329 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -48.925 tors. eta vs tors. theta energy: -87.525 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: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1248.169930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.169930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.548183 (E_RNA) where: Base-Base interactions energy: -909.331 where: short stacking energy: -337.569 Base-Backbone interact. energy: -2.259 local terms energy: -336.958071 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -68.213 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -88.967 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1260.805964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.805964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.343623 (E_RNA) where: Base-Base interactions energy: -936.673 where: short stacking energy: -350.650 Base-Backbone interact. energy: -0.846 local terms energy: -323.824392 where: bonds (distance) C4'-P energy: -59.423 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -75.356 flat angles P-C4'-P energy: -49.704 tors. eta vs tors. theta energy: -82.337 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1214.792779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.792779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.502101 (E_RNA) where: Base-Base interactions energy: -878.083 where: short stacking energy: -343.269 Base-Backbone interact. energy: -2.874 local terms energy: -334.544607 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -72.922 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -92.490 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1191.461557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.461557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.258019 (E_RNA) where: Base-Base interactions energy: -879.273 where: short stacking energy: -333.019 Base-Backbone interact. energy: 0.705 local terms energy: -313.690698 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -63.668 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -44.325 tors. eta vs tors. theta energy: -81.947 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1186.829016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.829016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.490136 (E_RNA) where: Base-Base interactions energy: -852.058 where: short stacking energy: -340.406 Base-Backbone interact. energy: -0.836 local terms energy: -334.596223 where: bonds (distance) C4'-P energy: -62.635 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -69.118 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1127.968465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.968465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.601106 (E_RNA) where: Base-Base interactions energy: -850.183 where: short stacking energy: -330.101 Base-Backbone interact. energy: -2.116 local terms energy: -278.302477 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -44.874 tors. eta vs tors. theta energy: -73.279 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1112.759833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.759833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.539443 (E_RNA) where: Base-Base interactions energy: -831.552 where: short stacking energy: -308.133 Base-Backbone interact. energy: -2.768 local terms energy: -279.220035 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -74.246 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: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1093.700706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.700706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.078254 (E_RNA) where: Base-Base interactions energy: -813.063 where: short stacking energy: -319.623 Base-Backbone interact. energy: -0.963 local terms energy: -281.052287 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -80.940 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1009.651686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.651686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.611942 (E_RNA) where: Base-Base interactions energy: -755.807 where: short stacking energy: -283.246 Base-Backbone interact. energy: 0.450 local terms energy: -256.255152 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -56.570 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -48.958 tors. eta vs tors. theta energy: -57.223 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: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1337.591914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.591914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.178296 (E_RNA) where: Base-Base interactions energy: -993.557 where: short stacking energy: -368.128 Base-Backbone interact. energy: -4.083 local terms energy: -340.538428 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -65.187 flat angles C4'-P-C4' energy: -75.305 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -86.298 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: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1247.640709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.640709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.894989 (E_RNA) where: Base-Base interactions energy: -905.518 where: short stacking energy: -365.494 Base-Backbone interact. energy: -3.174 local terms energy: -340.203056 where: bonds (distance) C4'-P energy: -59.959 bonds (distance) P-C4' energy: -66.112 flat angles C4'-P-C4' energy: -73.304 flat angles P-C4'-P energy: -51.968 tors. eta vs tors. theta energy: -88.860 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1266.459234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.459234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.301436 (E_RNA) where: Base-Base interactions energy: -926.558 where: short stacking energy: -357.598 Base-Backbone interact. energy: -2.093 local terms energy: -338.650151 where: bonds (distance) C4'-P energy: -79.122 bonds (distance) P-C4' energy: -55.723 flat angles C4'-P-C4' energy: -70.934 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -93.681 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: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1204.561967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.561967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.109235 (E_RNA) where: Base-Base interactions energy: -890.531 where: short stacking energy: -348.400 Base-Backbone interact. energy: -1.768 local terms energy: -312.810262 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -62.991 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -44.852 tors. eta vs tors. theta energy: -81.607 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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1180.173831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.173831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.086184 (E_RNA) where: Base-Base interactions energy: -869.315 where: short stacking energy: -344.875 Base-Backbone interact. energy: -2.523 local terms energy: -309.248940 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -64.521 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -77.990 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1170.226659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.226659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.891805 (E_RNA) where: Base-Base interactions energy: -847.996 where: short stacking energy: -321.017 Base-Backbone interact. energy: 0.228 local terms energy: -323.124266 where: bonds (distance) C4'-P energy: -62.815 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -54.362 tors. eta vs tors. theta energy: -75.248 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1104.906441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.906441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.260472 (E_RNA) where: Base-Base interactions energy: -792.248 where: short stacking energy: -306.450 Base-Backbone interact. energy: -1.678 local terms energy: -315.334016 where: bonds (distance) C4'-P energy: -64.531 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -66.945 flat angles P-C4'-P energy: -47.179 tors. eta vs tors. theta energy: -76.239 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1116.581712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.581712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.658587 (E_RNA) where: Base-Base interactions energy: -814.368 where: short stacking energy: -319.968 Base-Backbone interact. energy: 0.984 local terms energy: -305.274744 where: bonds (distance) C4'-P energy: -65.513 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -67.077 flat angles P-C4'-P energy: -43.414 tors. eta vs tors. theta energy: -75.919 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1073.097078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.097078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.171402 (E_RNA) where: Base-Base interactions energy: -788.100 where: short stacking energy: -297.627 Base-Backbone interact. energy: -1.546 local terms energy: -284.524787 where: bonds (distance) C4'-P energy: -59.128 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -69.087 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: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -992.122537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.122537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.109929 (E_RNA) where: Base-Base interactions energy: -753.754 where: short stacking energy: -279.552 Base-Backbone interact. energy: -0.148 local terms energy: -240.207787 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -60.783 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -63.223 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1337.075719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.075719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.578979 (E_RNA) where: Base-Base interactions energy: -996.336 where: short stacking energy: -376.452 Base-Backbone interact. energy: -1.809 local terms energy: -339.433338 where: bonds (distance) C4'-P energy: -59.615 bonds (distance) P-C4' energy: -69.543 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -88.501 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1256.875927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.875927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.314881 (E_RNA) where: Base-Base interactions energy: -935.428 where: short stacking energy: -349.518 Base-Backbone interact. energy: -1.896 local terms energy: -319.991024 where: bonds (distance) C4'-P energy: -67.465 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -67.540 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -82.358 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: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1252.924876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.924876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.608300 (E_RNA) where: Base-Base interactions energy: -922.598 where: short stacking energy: -353.156 Base-Backbone interact. energy: 3.202 local terms energy: -334.212692 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -72.328 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -86.861 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: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1216.537045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.537045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.872075 (E_RNA) where: Base-Base interactions energy: -887.898 where: short stacking energy: -346.933 Base-Backbone interact. energy: -3.245 local terms energy: -325.729369 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -65.035 flat angles C4'-P-C4' energy: -71.008 flat angles P-C4'-P energy: -49.280 tors. eta vs tors. theta energy: -85.716 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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1151.517277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.517277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.578096 (E_RNA) where: Base-Base interactions energy: -837.824 where: short stacking energy: -322.453 Base-Backbone interact. energy: -3.189 local terms energy: -312.564805 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -64.930 flat angles C4'-P-C4' energy: -71.721 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -77.483 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: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1164.537244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.537244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.496801 (E_RNA) where: Base-Base interactions energy: -846.803 where: short stacking energy: -320.890 Base-Backbone interact. energy: -2.237 local terms energy: -316.456526 where: bonds (distance) C4'-P energy: -58.885 bonds (distance) P-C4' energy: -61.703 flat angles C4'-P-C4' energy: -65.602 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -86.508 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1117.740937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.740937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.297231 (E_RNA) where: Base-Base interactions energy: -830.164 where: short stacking energy: -297.175 Base-Backbone interact. energy: 1.089 local terms energy: -290.222134 where: bonds (distance) C4'-P energy: -64.858 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -68.752 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1063.213528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.213528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.216317 (E_RNA) where: Base-Base interactions energy: -789.897 where: short stacking energy: -319.901 Base-Backbone interact. energy: -1.575 local terms energy: -278.743753 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -52.154 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -41.235 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 7.003 (S_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: 170 Temperature: 1.300000 Total energy: -1067.288885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.288885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.113650 (E_RNA) where: Base-Base interactions energy: -797.239 where: short stacking energy: -302.286 Base-Backbone interact. energy: 1.496 local terms energy: -272.371119 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -48.261 flat angles C4'-P-C4' energy: -59.141 flat angles P-C4'-P energy: -44.050 tors. eta vs tors. theta energy: -69.591 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1045.848054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.848054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.238847 (E_RNA) where: Base-Base interactions energy: -788.603 where: short stacking energy: -299.734 Base-Backbone interact. energy: -0.622 local terms energy: -260.013167 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -64.198 flat angles P-C4'-P energy: -34.893 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1347.233128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.233128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.159410 (E_RNA) where: Base-Base interactions energy: -1004.385 where: short stacking energy: -356.850 Base-Backbone interact. energy: -4.134 local terms energy: -339.640716 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -72.347 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -80.694 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1271.520883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.520883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.058340 (E_RNA) where: Base-Base interactions energy: -931.830 where: short stacking energy: -350.772 Base-Backbone interact. energy: -0.871 local terms energy: -339.357060 where: bonds (distance) C4'-P energy: -63.506 bonds (distance) P-C4' energy: -68.354 flat angles C4'-P-C4' energy: -74.200 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1257.387742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.387742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.285936 (E_RNA) where: Base-Base interactions energy: -926.753 where: short stacking energy: -339.521 Base-Backbone interact. energy: -4.065 local terms energy: -327.468699 where: bonds (distance) C4'-P energy: -66.726 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -73.773 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -82.573 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: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1201.768569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.768569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.568270 (E_RNA) where: Base-Base interactions energy: -892.735 where: short stacking energy: -347.312 Base-Backbone interact. energy: -0.206 local terms energy: -309.627369 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -62.853 flat angles P-C4'-P energy: -48.328 tors. eta vs tors. theta energy: -88.687 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1159.421309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.421309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.091225 (E_RNA) where: Base-Base interactions energy: -844.946 where: short stacking energy: -322.011 Base-Backbone interact. energy: -3.243 local terms energy: -311.901977 where: bonds (distance) C4'-P energy: -62.056 bonds (distance) P-C4' energy: -62.810 flat angles C4'-P-C4' energy: -59.984 flat angles P-C4'-P energy: -52.720 tors. eta vs tors. theta energy: -74.333 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1145.839977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.839977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.430086 (E_RNA) where: Base-Base interactions energy: -845.959 where: short stacking energy: -325.826 Base-Backbone interact. energy: -2.574 local terms energy: -299.896823 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -64.956 flat angles P-C4'-P energy: -47.795 tors. eta vs tors. theta energy: -87.228 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1140.757224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.757224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.203774 (E_RNA) where: Base-Base interactions energy: -821.676 where: short stacking energy: -305.477 Base-Backbone interact. energy: -2.354 local terms energy: -318.173946 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -73.819 flat angles C4'-P-C4' energy: -68.033 flat angles P-C4'-P energy: -47.819 tors. eta vs tors. theta energy: -76.031 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: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1108.758113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.758113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.352746 (E_RNA) where: Base-Base interactions energy: -811.292 where: short stacking energy: -301.961 Base-Backbone interact. energy: -0.834 local terms energy: -297.227634 where: bonds (distance) C4'-P energy: -53.864 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -44.134 tors. eta vs tors. theta energy: -74.386 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: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1001.964752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.964752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.289459 (E_RNA) where: Base-Base interactions energy: -742.671 where: short stacking energy: -263.379 Base-Backbone interact. energy: -0.374 local terms energy: -264.244430 where: bonds (distance) C4'-P energy: -55.475 bonds (distance) P-C4' energy: -50.384 flat angles C4'-P-C4' energy: -63.696 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -991.288152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.288152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.112410 (E_RNA) where: Base-Base interactions energy: -748.527 where: short stacking energy: -281.542 Base-Backbone interact. energy: -1.793 local terms energy: -244.791710 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -64.829 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -60.391 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1326.693546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.693546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.391479 (E_RNA) where: Base-Base interactions energy: -982.293 where: short stacking energy: -364.361 Base-Backbone interact. energy: -1.538 local terms energy: -343.560940 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -73.354 flat angles C4'-P-C4' energy: -77.795 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -82.770 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1262.489061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.489061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.530734 (E_RNA) where: Base-Base interactions energy: -922.091 where: short stacking energy: -349.401 Base-Backbone interact. energy: -1.412 local terms energy: -340.027602 where: bonds (distance) C4'-P energy: -68.968 bonds (distance) P-C4' energy: -60.386 flat angles C4'-P-C4' energy: -77.000 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -90.343 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1246.895429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.895429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.293898 (E_RNA) where: Base-Base interactions energy: -901.088 where: short stacking energy: -348.856 Base-Backbone interact. energy: -2.265 local terms energy: -343.940923 where: bonds (distance) C4'-P energy: -62.718 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -78.524 flat angles P-C4'-P energy: -53.125 tors. eta vs tors. theta energy: -90.752 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1223.157213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.157213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.764128 (E_RNA) where: Base-Base interactions energy: -888.310 where: short stacking energy: -339.081 Base-Backbone interact. energy: -4.444 local terms energy: -331.009455 where: bonds (distance) C4'-P energy: -62.882 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -79.152 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -87.467 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1170.613773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.613773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.275601 (E_RNA) where: Base-Base interactions energy: -839.125 where: short stacking energy: -324.744 Base-Backbone interact. energy: 0.584 local terms energy: -333.733966 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -65.437 flat angles C4'-P-C4' energy: -74.485 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -83.424 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1144.502912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.502912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.077500 (E_RNA) where: Base-Base interactions energy: -838.271 where: short stacking energy: -333.169 Base-Backbone interact. energy: 1.111 local terms energy: -308.917674 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -64.693 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -78.671 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1131.714839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.714839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.127051 (E_RNA) where: Base-Base interactions energy: -828.144 where: short stacking energy: -321.192 Base-Backbone interact. energy: 6.737 local terms energy: -311.719693 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -76.523 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1096.057838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.057838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.901004 (E_RNA) where: Base-Base interactions energy: -813.951 where: short stacking energy: -306.210 Base-Backbone interact. energy: -1.904 local terms energy: -281.045686 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -61.689 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -67.673 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1010.657833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.657833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.455411 (E_RNA) where: Base-Base interactions energy: -753.161 where: short stacking energy: -269.932 Base-Backbone interact. energy: 0.425 local terms energy: -263.718821 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1012.432428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.432428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.552470 (E_RNA) where: Base-Base interactions energy: -761.305 where: short stacking energy: -296.657 Base-Backbone interact. energy: -0.262 local terms energy: -255.985776 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -57.870 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1331.970961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.970961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.764476 (E_RNA) where: Base-Base interactions energy: -989.302 where: short stacking energy: -368.855 Base-Backbone interact. energy: -2.060 local terms energy: -342.402555 where: bonds (distance) C4'-P energy: -69.508 bonds (distance) P-C4' energy: -67.984 flat angles C4'-P-C4' energy: -70.728 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -89.599 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1275.204898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.204898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.576802 (E_RNA) where: Base-Base interactions energy: -924.769 where: short stacking energy: -357.538 Base-Backbone interact. energy: -4.861 local terms energy: -345.946175 where: bonds (distance) C4'-P energy: -64.035 bonds (distance) P-C4' energy: -60.759 flat angles C4'-P-C4' energy: -77.701 flat angles P-C4'-P energy: -56.256 tors. eta vs tors. theta energy: -87.194 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1242.514561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.514561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.294543 (E_RNA) where: Base-Base interactions energy: -894.299 where: short stacking energy: -338.738 Base-Backbone interact. energy: -0.747 local terms energy: -348.248613 where: bonds (distance) C4'-P energy: -70.239 bonds (distance) P-C4' energy: -71.454 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -53.196 tors. eta vs tors. theta energy: -91.362 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1210.185655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.185655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.075107 (E_RNA) where: Base-Base interactions energy: -869.576 where: short stacking energy: -336.536 Base-Backbone interact. energy: -3.300 local terms energy: -338.199540 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -70.460 flat angles C4'-P-C4' energy: -77.557 flat angles P-C4'-P energy: -55.711 tors. eta vs tors. theta energy: -84.692 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1223.315374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.315374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.004196 (E_RNA) where: Base-Base interactions energy: -912.122 where: short stacking energy: -340.692 Base-Backbone interact. energy: 0.134 local terms energy: -312.016604 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -60.982 flat angles C4'-P-C4' energy: -72.079 flat angles P-C4'-P energy: -45.985 tors. eta vs tors. theta energy: -83.671 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: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1163.278355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.278355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.594640 (E_RNA) where: Base-Base interactions energy: -863.821 where: short stacking energy: -325.027 Base-Backbone interact. energy: -3.347 local terms energy: -297.427026 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -72.520 flat angles P-C4'-P energy: -45.565 tors. eta vs tors. theta energy: -69.034 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: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1138.688451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.688451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.993921 (E_RNA) where: Base-Base interactions energy: -825.315 where: short stacking energy: -315.613 Base-Backbone interact. energy: -0.906 local terms energy: -313.773188 where: bonds (distance) C4'-P energy: -55.024 bonds (distance) P-C4' energy: -66.508 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -81.806 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: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1115.095440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.095440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.322422 (E_RNA) where: Base-Base interactions energy: -817.534 where: short stacking energy: -314.761 Base-Backbone interact. energy: 3.536 local terms energy: -301.324176 where: bonds (distance) C4'-P energy: -61.960 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -70.071 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -83.676 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -981.317108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.317108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.378839 (E_RNA) where: Base-Base interactions energy: -740.761 where: short stacking energy: -279.940 Base-Backbone interact. energy: 4.563 local terms energy: -255.180208 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1004.248487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.248487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.190353 (E_RNA) where: Base-Base interactions energy: -735.162 where: short stacking energy: -282.451 Base-Backbone interact. energy: -1.789 local terms energy: -273.238742 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -59.049 flat angles C4'-P-C4' energy: -69.825 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1293.195494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.195494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.730194 (E_RNA) where: Base-Base interactions energy: -943.150 where: short stacking energy: -373.831 Base-Backbone interact. energy: -0.311 local terms energy: -350.269330 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -76.356 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -94.973 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1310.644542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.644542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.042381 (E_RNA) where: Base-Base interactions energy: -978.074 where: short stacking energy: -367.333 Base-Backbone interact. energy: -1.669 local terms energy: -331.299679 where: bonds (distance) C4'-P energy: -62.403 bonds (distance) P-C4' energy: -64.371 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -50.996 tors. eta vs tors. theta energy: -84.928 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1238.414765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.414765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.031248 (E_RNA) where: Base-Base interactions energy: -894.410 where: short stacking energy: -335.969 Base-Backbone interact. energy: -1.250 local terms energy: -343.371307 where: bonds (distance) C4'-P energy: -71.964 bonds (distance) P-C4' energy: -69.781 flat angles C4'-P-C4' energy: -67.938 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -85.888 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: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1191.783487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.783487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.916905 (E_RNA) where: Base-Base interactions energy: -874.065 where: short stacking energy: -332.082 Base-Backbone interact. energy: -0.081 local terms energy: -318.771071 where: bonds (distance) C4'-P energy: -56.305 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -74.854 flat angles P-C4'-P energy: -55.163 tors. eta vs tors. theta energy: -77.430 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1207.397511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.397511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.029737 (E_RNA) where: Base-Base interactions energy: -897.419 where: short stacking energy: -333.183 Base-Backbone interact. energy: -0.449 local terms energy: -310.162241 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -62.399 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -86.201 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: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1159.143340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.143340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.222233 (E_RNA) where: Base-Base interactions energy: -851.781 where: short stacking energy: -334.463 Base-Backbone interact. energy: -0.062 local terms energy: -308.379070 where: bonds (distance) C4'-P energy: -65.015 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -81.932 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: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1128.474617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.474617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.604172 (E_RNA) where: Base-Base interactions energy: -840.443 where: short stacking energy: -323.711 Base-Backbone interact. energy: 0.077 local terms energy: -289.238225 where: bonds (distance) C4'-P energy: -57.275 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -79.002 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1110.065833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.065833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.914298 (E_RNA) where: Base-Base interactions energy: -828.062 where: short stacking energy: -314.959 Base-Backbone interact. energy: -1.579 local terms energy: -281.272817 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -44.915 tors. eta vs tors. theta energy: -72.043 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1022.273134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.273134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.961979 (E_RNA) where: Base-Base interactions energy: -744.724 where: short stacking energy: -304.426 Base-Backbone interact. energy: -0.038 local terms energy: -285.199607 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -77.478 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -931.841384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.841384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.539403 (E_RNA) where: Base-Base interactions energy: -688.060 where: short stacking energy: -255.237 Base-Backbone interact. energy: -0.737 local terms energy: -255.742211 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -57.819 Dist. restrs. and SS energy: 12.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1307.359757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.359757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.748211 (E_RNA) where: Base-Base interactions energy: -954.586 where: short stacking energy: -376.129 Base-Backbone interact. energy: 0.148 local terms energy: -353.310658 where: bonds (distance) C4'-P energy: -69.756 bonds (distance) P-C4' energy: -70.080 flat angles C4'-P-C4' energy: -69.847 flat angles P-C4'-P energy: -42.481 tors. eta vs tors. theta energy: -101.147 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1263.348372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.348372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.307048 (E_RNA) where: Base-Base interactions energy: -918.495 where: short stacking energy: -353.192 Base-Backbone interact. energy: -2.365 local terms energy: -343.447410 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -67.659 flat angles P-C4'-P energy: -53.473 tors. eta vs tors. theta energy: -80.031 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: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1268.704341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.704341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.186107 (E_RNA) where: Base-Base interactions energy: -945.893 where: short stacking energy: -354.541 Base-Backbone interact. energy: -1.038 local terms energy: -322.254924 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -66.961 flat angles C4'-P-C4' energy: -65.728 flat angles P-C4'-P energy: -43.353 tors. eta vs tors. theta energy: -88.892 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: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1260.794882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.794882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.081594 (E_RNA) where: Base-Base interactions energy: -926.689 where: short stacking energy: -347.456 Base-Backbone interact. energy: 0.499 local terms energy: -334.890846 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -72.257 flat angles P-C4'-P energy: -49.310 tors. eta vs tors. theta energy: -80.244 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1183.523263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.523263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.288119 (E_RNA) where: Base-Base interactions energy: -866.344 where: short stacking energy: -332.771 Base-Backbone interact. energy: 4.579 local terms energy: -322.523398 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -55.801 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -86.750 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: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1162.768010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.768010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.515723 (E_RNA) where: Base-Base interactions energy: -840.573 where: short stacking energy: -321.401 Base-Backbone interact. energy: -2.228 local terms energy: -320.714191 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -45.097 tors. eta vs tors. theta energy: -83.606 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1137.184676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.184676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.388991 (E_RNA) where: Base-Base interactions energy: -842.669 where: short stacking energy: -318.129 Base-Backbone interact. energy: -2.298 local terms energy: -292.421478 where: bonds (distance) C4'-P energy: -50.534 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -85.176 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1054.563064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.563064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.333310 (E_RNA) where: Base-Base interactions energy: -788.502 where: short stacking energy: -297.603 Base-Backbone interact. energy: -1.744 local terms energy: -268.087384 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -58.640 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -67.555 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1051.087770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.087770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.712027 (E_RNA) where: Base-Base interactions energy: -778.216 where: short stacking energy: -294.208 Base-Backbone interact. energy: -2.475 local terms energy: -271.020989 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -66.685 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -982.183908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.183908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.495482 (E_RNA) where: Base-Base interactions energy: -717.596 where: short stacking energy: -270.921 Base-Backbone interact. energy: -2.098 local terms energy: -271.801558 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 9.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1281.186839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.186839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.037727 (E_RNA) where: Base-Base interactions energy: -934.795 where: short stacking energy: -357.787 Base-Backbone interact. energy: -2.097 local terms energy: -345.145848 where: bonds (distance) C4'-P energy: -71.114 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -74.288 flat angles P-C4'-P energy: -49.498 tors. eta vs tors. theta energy: -82.900 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1270.385890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.385890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.224947 (E_RNA) where: Base-Base interactions energy: -910.607 where: short stacking energy: -360.061 Base-Backbone interact. energy: -2.653 local terms energy: -357.965541 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -66.115 flat angles C4'-P-C4' energy: -76.443 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -97.469 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1285.216925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.216925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.811876 (E_RNA) where: Base-Base interactions energy: -936.328 where: short stacking energy: -349.085 Base-Backbone interact. energy: -3.234 local terms energy: -346.249674 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -70.933 flat angles C4'-P-C4' energy: -69.330 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -93.232 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: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1252.793968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.793968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.601559 (E_RNA) where: Base-Base interactions energy: -917.918 where: short stacking energy: -347.468 Base-Backbone interact. energy: -0.088 local terms energy: -335.595421 where: bonds (distance) C4'-P energy: -63.539 bonds (distance) P-C4' energy: -73.934 flat angles C4'-P-C4' energy: -70.283 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1203.037911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.037911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.692815 (E_RNA) where: Base-Base interactions energy: -885.359 where: short stacking energy: -345.909 Base-Backbone interact. energy: 3.609 local terms energy: -321.942037 where: bonds (distance) C4'-P energy: -57.939 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -76.735 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -82.536 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1131.263092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.263092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.323699 (E_RNA) where: Base-Base interactions energy: -812.539 where: short stacking energy: -311.957 Base-Backbone interact. energy: -3.758 local terms energy: -316.026569 where: bonds (distance) C4'-P energy: -57.745 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -71.967 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -81.501 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: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1138.571003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.571003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.016145 (E_RNA) where: Base-Base interactions energy: -852.741 where: short stacking energy: -330.260 Base-Backbone interact. energy: -1.124 local terms energy: -285.151772 where: bonds (distance) C4'-P energy: -51.070 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -68.567 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -70.151 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: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1063.163921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.163921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.462746 (E_RNA) where: Base-Base interactions energy: -792.739 where: short stacking energy: -295.084 Base-Backbone interact. energy: 0.944 local terms energy: -274.667689 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -63.567 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1086.114970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.114970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.031743 (E_RNA) where: Base-Base interactions energy: -806.252 where: short stacking energy: -307.692 Base-Backbone interact. energy: 2.400 local terms energy: -286.179333 where: bonds (distance) C4'-P energy: -53.978 bonds (distance) P-C4' energy: -52.933 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -37.635 tors. eta vs tors. theta energy: -75.038 Dist. restrs. and SS energy: 3.917 (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: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -978.351856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.351856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.776082 (E_RNA) where: Base-Base interactions energy: -715.183 where: short stacking energy: -264.313 Base-Backbone interact. energy: 1.398 local terms energy: -271.991933 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -62.036 Dist. restrs. and SS energy: 7.424 (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: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1275.434812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.434812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.156225 (E_RNA) where: Base-Base interactions energy: -922.896 where: short stacking energy: -347.777 Base-Backbone interact. energy: -2.581 local terms energy: -350.679012 where: bonds (distance) C4'-P energy: -69.466 bonds (distance) P-C4' energy: -70.322 flat angles C4'-P-C4' energy: -78.223 flat angles P-C4'-P energy: -52.181 tors. eta vs tors. theta energy: -80.487 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1302.608358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.608358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.747040 (E_RNA) where: Base-Base interactions energy: -949.830 where: short stacking energy: -359.101 Base-Backbone interact. energy: -5.485 local terms energy: -348.431660 where: bonds (distance) C4'-P energy: -62.220 bonds (distance) P-C4' energy: -75.625 flat angles C4'-P-C4' energy: -73.073 flat angles P-C4'-P energy: -50.298 tors. eta vs tors. theta energy: -87.216 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1251.292081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.292081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.604823 (E_RNA) where: Base-Base interactions energy: -894.466 where: short stacking energy: -342.926 Base-Backbone interact. energy: -5.496 local terms energy: -351.643346 where: bonds (distance) C4'-P energy: -60.810 bonds (distance) P-C4' energy: -68.316 flat angles C4'-P-C4' energy: -76.649 flat angles P-C4'-P energy: -49.744 tors. eta vs tors. theta energy: -96.124 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1261.064976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.064976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.629160 (E_RNA) where: Base-Base interactions energy: -928.760 where: short stacking energy: -349.873 Base-Backbone interact. energy: -2.057 local terms energy: -330.812664 where: bonds (distance) C4'-P energy: -62.713 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -87.919 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1168.530696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.530696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.743723 (E_RNA) where: Base-Base interactions energy: -859.257 where: short stacking energy: -326.819 Base-Backbone interact. energy: -2.101 local terms energy: -308.385052 where: bonds (distance) C4'-P energy: -66.278 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -59.425 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -81.471 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1146.133011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.133011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.895261 (E_RNA) where: Base-Base interactions energy: -845.393 where: short stacking energy: -323.309 Base-Backbone interact. energy: -3.636 local terms energy: -297.866369 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -77.121 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1115.654764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.654764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.191357 (E_RNA) where: Base-Base interactions energy: -826.794 where: short stacking energy: -318.989 Base-Backbone interact. energy: 0.111 local terms energy: -290.509234 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -71.222 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -70.619 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1085.437971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.437971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.852287 (E_RNA) where: Base-Base interactions energy: -803.516 where: short stacking energy: -301.580 Base-Backbone interact. energy: -0.384 local terms energy: -281.952302 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -69.061 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -74.409 Dist. restrs. and SS energy: 0.414 (S_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: 177 Temperature: 1.300000 Total energy: -1024.734681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.734681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.319523 (E_RNA) where: Base-Base interactions energy: -734.246 where: short stacking energy: -284.690 Base-Backbone interact. energy: 0.454 local terms energy: -297.527956 where: bonds (distance) C4'-P energy: -66.369 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -72.480 flat angles P-C4'-P energy: -43.323 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -978.330916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.330916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.053785 (E_RNA) where: Base-Base interactions energy: -729.788 where: short stacking energy: -260.533 Base-Backbone interact. energy: 1.151 local terms energy: -253.416599 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1334.424375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.424375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.177898 (E_RNA) where: Base-Base interactions energy: -985.449 where: short stacking energy: -385.211 Base-Backbone interact. energy: -3.515 local terms energy: -346.213589 where: bonds (distance) C4'-P energy: -66.844 bonds (distance) P-C4' energy: -70.911 flat angles C4'-P-C4' energy: -73.360 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -90.537 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1266.831346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.831346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.336207 (E_RNA) where: Base-Base interactions energy: -921.499 where: short stacking energy: -360.462 Base-Backbone interact. energy: 0.032 local terms energy: -345.868703 where: bonds (distance) C4'-P energy: -64.953 bonds (distance) P-C4' energy: -66.904 flat angles C4'-P-C4' energy: -74.442 flat angles P-C4'-P energy: -57.245 tors. eta vs tors. theta energy: -82.325 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1243.564709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.564709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.902919 (E_RNA) where: Base-Base interactions energy: -909.661 where: short stacking energy: -358.544 Base-Backbone interact. energy: -3.860 local terms energy: -330.381316 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -55.907 tors. eta vs tors. theta energy: -87.293 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: 178 Temperature: 1.050000 Total energy: -1251.224378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.224378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.810096 (E_RNA) where: Base-Base interactions energy: -923.267 where: short stacking energy: -345.520 Base-Backbone interact. energy: -2.401 local terms energy: -326.142777 where: bonds (distance) C4'-P energy: -58.531 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -71.804 flat angles P-C4'-P energy: -50.705 tors. eta vs tors. theta energy: -85.140 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: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1178.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.072244 (E_RNA) where: Base-Base interactions energy: -865.436 where: short stacking energy: -331.744 Base-Backbone interact. energy: -0.635 local terms energy: -313.001331 where: bonds (distance) C4'-P energy: -61.324 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -72.520 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -84.620 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: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1152.798100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.798100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.317952 (E_RNA) where: Base-Base interactions energy: -836.556 where: short stacking energy: -316.434 Base-Backbone interact. energy: -0.853 local terms energy: -316.909077 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -71.539 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: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1124.212347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.212347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.461117 (E_RNA) where: Base-Base interactions energy: -825.040 where: short stacking energy: -311.453 Base-Backbone interact. energy: -0.175 local terms energy: -300.246162 where: bonds (distance) C4'-P energy: -62.553 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -59.225 flat angles P-C4'-P energy: -49.101 tors. eta vs tors. theta energy: -76.413 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1094.451514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.451514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.474021 (E_RNA) where: Base-Base interactions energy: -806.135 where: short stacking energy: -303.792 Base-Backbone interact. energy: -1.856 local terms energy: -287.483437 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -42.294 tors. eta vs tors. theta energy: -67.760 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: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1014.251992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.251992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.760960 (E_RNA) where: Base-Base interactions energy: -766.538 where: short stacking energy: -300.648 Base-Backbone interact. energy: 1.800 local terms energy: -255.023192 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -63.336 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -996.007139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.007139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.397049 (E_RNA) where: Base-Base interactions energy: -764.850 where: short stacking energy: -282.356 Base-Backbone interact. energy: -2.447 local terms energy: -233.099485 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1327.170975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.170975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.859815 (E_RNA) where: Base-Base interactions energy: -980.454 where: short stacking energy: -372.655 Base-Backbone interact. energy: -3.180 local terms energy: -344.225819 where: bonds (distance) C4'-P energy: -69.737 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -75.753 flat angles P-C4'-P energy: -47.264 tors. eta vs tors. theta energy: -91.188 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1260.928696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.928696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.693497 (E_RNA) where: Base-Base interactions energy: -901.770 where: short stacking energy: -355.049 Base-Backbone interact. energy: -2.200 local terms energy: -357.723950 where: bonds (distance) C4'-P energy: -67.256 bonds (distance) P-C4' energy: -63.454 flat angles C4'-P-C4' energy: -71.068 flat angles P-C4'-P energy: -59.702 tors. eta vs tors. theta energy: -96.244 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: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1243.712719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.712719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.251092 (E_RNA) where: Base-Base interactions energy: -917.816 where: short stacking energy: -351.970 Base-Backbone interact. energy: 0.613 local terms energy: -327.048380 where: bonds (distance) C4'-P energy: -63.645 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -72.388 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -79.901 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: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1228.098856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.098856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.515956 (E_RNA) where: Base-Base interactions energy: -903.069 where: short stacking energy: -347.928 Base-Backbone interact. energy: -3.845 local terms energy: -321.601920 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -55.043 tors. eta vs tors. theta energy: -86.327 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: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1209.961755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.961755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.293743 (E_RNA) where: Base-Base interactions energy: -899.223 where: short stacking energy: -344.680 Base-Backbone interact. energy: -1.015 local terms energy: -311.055996 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -56.730 flat angles C4'-P-C4' energy: -70.889 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -76.675 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1143.207372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.207372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.215906 (E_RNA) where: Base-Base interactions energy: -835.153 where: short stacking energy: -299.070 Base-Backbone interact. energy: 1.574 local terms energy: -310.635982 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -70.773 flat angles C4'-P-C4' energy: -71.782 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -78.880 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1138.587345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.587345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.626488 (E_RNA) where: Base-Base interactions energy: -839.508 where: short stacking energy: -320.216 Base-Backbone interact. energy: -2.681 local terms energy: -298.437372 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -70.625 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -83.396 Dist. restrs. and SS energy: 2.039 (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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1084.059478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.059478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.679594 (E_RNA) where: Base-Base interactions energy: -813.053 where: short stacking energy: -293.264 Base-Backbone interact. energy: 2.360 local terms energy: -273.986934 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -65.757 flat angles P-C4'-P energy: -30.959 tors. eta vs tors. theta energy: -69.101 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: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1019.648150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.648150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.017396 (E_RNA) where: Base-Base interactions energy: -763.467 where: short stacking energy: -299.868 Base-Backbone interact. energy: 6.393 local terms energy: -268.943314 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -62.808 flat angles P-C4'-P energy: -35.252 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 6.369 (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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1006.027946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.027946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.182117 (E_RNA) where: Base-Base interactions energy: -741.513 where: short stacking energy: -284.268 Base-Backbone interact. energy: 0.364 local terms energy: -270.033779 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -62.673 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -60.126 Dist. restrs. and SS energy: 5.154 (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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1320.070263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.070263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.724462 (E_RNA) where: Base-Base interactions energy: -970.229 where: short stacking energy: -381.091 Base-Backbone interact. energy: -7.794 local terms energy: -342.700967 where: bonds (distance) C4'-P energy: -67.576 bonds (distance) P-C4' energy: -64.688 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -91.662 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: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1274.526226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.526226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.180815 (E_RNA) where: Base-Base interactions energy: -923.453 where: short stacking energy: -368.130 Base-Backbone interact. energy: 1.083 local terms energy: -352.810769 where: bonds (distance) C4'-P energy: -68.639 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -78.034 flat angles P-C4'-P energy: -45.364 tors. eta vs tors. theta energy: -91.146 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1240.271073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.271073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.462710 (E_RNA) where: Base-Base interactions energy: -915.082 where: short stacking energy: -355.399 Base-Backbone interact. energy: -2.337 local terms energy: -323.044068 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -72.417 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -85.445 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: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1213.530268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.530268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.309702 (E_RNA) where: Base-Base interactions energy: -891.747 where: short stacking energy: -356.604 Base-Backbone interact. energy: -2.124 local terms energy: -320.438193 where: bonds (distance) C4'-P energy: -60.447 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -72.415 flat angles P-C4'-P energy: -47.012 tors. eta vs tors. theta energy: -83.290 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1208.774084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.774084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.268179 (E_RNA) where: Base-Base interactions energy: -894.680 where: short stacking energy: -347.008 Base-Backbone interact. energy: -2.176 local terms energy: -312.412045 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -64.869 flat angles P-C4'-P energy: -49.814 tors. eta vs tors. theta energy: -82.391 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: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1151.622176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.622176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.147965 (E_RNA) where: Base-Base interactions energy: -845.120 where: short stacking energy: -307.159 Base-Backbone interact. energy: 3.357 local terms energy: -310.384488 where: bonds (distance) C4'-P energy: -58.647 bonds (distance) P-C4' energy: -62.591 flat angles C4'-P-C4' energy: -65.782 flat angles P-C4'-P energy: -43.207 tors. eta vs tors. theta energy: -80.158 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1149.378592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.378592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.764004 (E_RNA) where: Base-Base interactions energy: -852.941 where: short stacking energy: -321.769 Base-Backbone interact. energy: -0.242 local terms energy: -296.581509 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -60.965 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -81.928 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: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1082.888587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.888587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.847187 (E_RNA) where: Base-Base interactions energy: -807.393 where: short stacking energy: -294.816 Base-Backbone interact. energy: -1.340 local terms energy: -275.113687 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -68.370 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1030.100817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.100817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.066725 (E_RNA) where: Base-Base interactions energy: -756.620 where: short stacking energy: -293.210 Base-Backbone interact. energy: 0.626 local terms energy: -282.072827 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -64.030 flat angles C4'-P-C4' energy: -68.077 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -59.338 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. 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: -961.663105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.663105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.681209 (E_RNA) where: Base-Base interactions energy: -714.020 where: short stacking energy: -277.328 Base-Backbone interact. energy: -0.441 local terms energy: -255.220709 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -55.332 flat angles C4'-P-C4' energy: -59.382 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -62.019 Dist. restrs. and SS energy: 8.018 (S_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: 181 Temperature: 0.900000 Total energy: -1327.616259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.616259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.329474 (E_RNA) where: Base-Base interactions energy: -968.906 where: short stacking energy: -363.800 Base-Backbone interact. energy: -4.233 local terms energy: -355.190830 where: bonds (distance) C4'-P energy: -68.007 bonds (distance) P-C4' energy: -70.144 flat angles C4'-P-C4' energy: -79.121 flat angles P-C4'-P energy: -50.273 tors. eta vs tors. theta energy: -87.646 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1267.433035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.433035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.830150 (E_RNA) where: Base-Base interactions energy: -917.466 where: short stacking energy: -354.326 Base-Backbone interact. energy: -1.623 local terms energy: -348.740920 where: bonds (distance) C4'-P energy: -75.679 bonds (distance) P-C4' energy: -56.546 flat angles C4'-P-C4' energy: -76.511 flat angles P-C4'-P energy: -53.918 tors. eta vs tors. theta energy: -86.087 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1268.045078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.045078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.329570 (E_RNA) where: Base-Base interactions energy: -904.727 where: short stacking energy: -363.209 Base-Backbone interact. energy: -4.962 local terms energy: -358.640111 where: bonds (distance) C4'-P energy: -70.847 bonds (distance) P-C4' energy: -73.800 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -53.709 tors. eta vs tors. theta energy: -88.834 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1213.403567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.403567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.051165 (E_RNA) where: Base-Base interactions energy: -886.055 where: short stacking energy: -335.502 Base-Backbone interact. energy: -1.262 local terms energy: -326.734460 where: bonds (distance) C4'-P energy: -61.586 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -66.015 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -85.476 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1190.315372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.315372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.446118 (E_RNA) where: Base-Base interactions energy: -878.136 where: short stacking energy: -332.572 Base-Backbone interact. energy: 1.483 local terms energy: -314.792913 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -51.736 tors. eta vs tors. theta energy: -78.920 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1143.211372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.211372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.724422 (E_RNA) where: Base-Base interactions energy: -838.077 where: short stacking energy: -316.707 Base-Backbone interact. energy: -1.160 local terms energy: -304.486929 where: bonds (distance) C4'-P energy: -53.307 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -68.029 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -75.335 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1141.365643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.365643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.226254 (E_RNA) where: Base-Base interactions energy: -831.272 where: short stacking energy: -324.407 Base-Backbone interact. energy: -2.617 local terms energy: -308.337289 where: bonds (distance) C4'-P energy: -53.569 bonds (distance) P-C4' energy: -59.009 flat angles C4'-P-C4' energy: -64.910 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -84.610 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1099.741347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.741347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.983472 (E_RNA) where: Base-Base interactions energy: -810.562 where: short stacking energy: -314.900 Base-Backbone interact. energy: -2.257 local terms energy: -288.164415 where: bonds (distance) C4'-P energy: -57.613 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -72.206 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1026.455834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.455834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.710329 (E_RNA) where: Base-Base interactions energy: -773.942 where: short stacking energy: -295.110 Base-Backbone interact. energy: -0.432 local terms energy: -257.335730 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -71.074 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -988.511530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.511530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.234215 (E_RNA) where: Base-Base interactions energy: -755.045 where: short stacking energy: -277.713 Base-Backbone interact. energy: -1.073 local terms energy: -235.116805 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -65.742 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1317.367873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.367873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.242750 (E_RNA) where: Base-Base interactions energy: -973.115 where: short stacking energy: -372.429 Base-Backbone interact. energy: -2.399 local terms energy: -342.728480 where: bonds (distance) C4'-P energy: -60.399 bonds (distance) P-C4' energy: -71.191 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -53.542 tors. eta vs tors. theta energy: -86.344 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1280.247573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.247573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.206833 (E_RNA) where: Base-Base interactions energy: -916.659 where: short stacking energy: -350.068 Base-Backbone interact. energy: 0.416 local terms energy: -364.964368 where: bonds (distance) C4'-P energy: -66.922 bonds (distance) P-C4' energy: -70.433 flat angles C4'-P-C4' energy: -81.936 flat angles P-C4'-P energy: -56.411 tors. eta vs tors. theta energy: -89.261 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: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1245.335590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.335590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.907570 (E_RNA) where: Base-Base interactions energy: -911.311 where: short stacking energy: -370.166 Base-Backbone interact. energy: -2.541 local terms energy: -332.055951 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -67.600 flat angles C4'-P-C4' energy: -71.465 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -93.413 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1206.794237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.794237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.667185 (E_RNA) where: Base-Base interactions energy: -897.613 where: short stacking energy: -349.315 Base-Backbone interact. energy: -0.508 local terms energy: -309.546611 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -63.893 flat angles P-C4'-P energy: -42.467 tors. eta vs tors. theta energy: -86.122 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: 5, replica: 1 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1199.282162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.282162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.741010 (E_RNA) where: Base-Base interactions energy: -895.176 where: short stacking energy: -341.363 Base-Backbone interact. energy: -0.150 local terms energy: -304.414905 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -64.594 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -83.257 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1168.817848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.817848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.927484 (E_RNA) where: Base-Base interactions energy: -865.759 where: short stacking energy: -339.058 Base-Backbone interact. energy: -2.322 local terms energy: -301.846997 where: bonds (distance) C4'-P energy: -54.264 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -66.312 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -77.482 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: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1110.518226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.518226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.505071 (E_RNA) where: Base-Base interactions energy: -806.737 where: short stacking energy: -309.862 Base-Backbone interact. energy: -0.330 local terms energy: -305.438210 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -79.929 flat angles C4'-P-C4' energy: -67.683 flat angles P-C4'-P energy: -45.998 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1094.905787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.905787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.097235 (E_RNA) where: Base-Base interactions energy: -815.736 where: short stacking energy: -308.164 Base-Backbone interact. energy: -0.518 local terms energy: -279.843461 where: bonds (distance) C4'-P energy: -48.681 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -75.675 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1049.767714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.767714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.135985 (E_RNA) where: Base-Base interactions energy: -764.984 where: short stacking energy: -297.311 Base-Backbone interact. energy: -0.743 local terms energy: -291.408646 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -61.953 flat angles C4'-P-C4' energy: -68.715 flat angles P-C4'-P energy: -44.457 tors. eta vs tors. theta energy: -66.603 Dist. restrs. and SS energy: 7.368 (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: 182 Temperature: 1.350000 Total energy: -1008.286752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.286752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.425761 (E_RNA) where: Base-Base interactions energy: -750.951 where: short stacking energy: -291.376 Base-Backbone interact. energy: -1.682 local terms energy: -262.792593 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1316.266685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.266685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.556454 (E_RNA) where: Base-Base interactions energy: -963.549 where: short stacking energy: -355.841 Base-Backbone interact. energy: -4.815 local terms energy: -348.192295 where: bonds (distance) C4'-P energy: -68.274 bonds (distance) P-C4' energy: -72.622 flat angles C4'-P-C4' energy: -73.926 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -85.046 Dist. restrs. and SS energy: 0.290 (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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1266.107861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.107861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.654426 (E_RNA) where: Base-Base interactions energy: -915.403 where: short stacking energy: -363.321 Base-Backbone interact. energy: -4.934 local terms energy: -346.316999 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -65.567 flat angles C4'-P-C4' energy: -74.210 flat angles P-C4'-P energy: -50.949 tors. eta vs tors. theta energy: -93.589 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: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1227.067752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.067752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.841724 (E_RNA) where: Base-Base interactions energy: -883.660 where: short stacking energy: -347.212 Base-Backbone interact. energy: -0.492 local terms energy: -343.689571 where: bonds (distance) C4'-P energy: -60.965 bonds (distance) P-C4' energy: -71.416 flat angles C4'-P-C4' energy: -76.620 flat angles P-C4'-P energy: -58.109 tors. eta vs tors. theta energy: -76.580 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: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1223.993573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.993573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.405107 (E_RNA) where: Base-Base interactions energy: -904.941 where: short stacking energy: -356.302 Base-Backbone interact. energy: 2.580 local terms energy: -323.044756 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -70.075 flat angles P-C4'-P energy: -51.704 tors. eta vs tors. theta energy: -88.081 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1208.343990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.343990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.258744 (E_RNA) where: Base-Base interactions energy: -906.902 where: short stacking energy: -355.624 Base-Backbone interact. energy: -0.042 local terms energy: -303.313825 where: bonds (distance) C4'-P energy: -54.297 bonds (distance) P-C4' energy: -53.961 flat angles C4'-P-C4' energy: -64.733 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -84.322 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: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1161.365667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.365667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.256291 (E_RNA) where: Base-Base interactions energy: -851.241 where: short stacking energy: -332.300 Base-Backbone interact. energy: -1.130 local terms energy: -309.885480 where: bonds (distance) C4'-P energy: -60.862 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -76.884 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -75.664 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1126.915503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.915503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.770517 (E_RNA) where: Base-Base interactions energy: -842.568 where: short stacking energy: -319.537 Base-Backbone interact. energy: 0.203 local terms energy: -293.405926 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -56.728 flat angles C4'-P-C4' energy: -73.762 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -68.545 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1113.157749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.157749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.100485 (E_RNA) where: Base-Base interactions energy: -823.741 where: short stacking energy: -322.949 Base-Backbone interact. energy: 0.937 local terms energy: -291.296794 where: bonds (distance) C4'-P energy: -63.748 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -64.300 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -80.866 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1048.391917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.391917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.839355 (E_RNA) where: Base-Base interactions energy: -789.957 where: short stacking energy: -303.806 Base-Backbone interact. energy: 1.324 local terms energy: -263.205931 where: bonds (distance) C4'-P energy: -55.733 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -66.946 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -986.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.886854 (E_RNA) where: Base-Base interactions energy: -738.658 where: short stacking energy: -286.120 Base-Backbone interact. energy: 2.274 local terms energy: -254.503208 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -47.018 tors. eta vs tors. theta energy: -59.246 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1288.886251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.886251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.259430 (E_RNA) where: Base-Base interactions energy: -927.343 where: short stacking energy: -380.462 Base-Backbone interact. energy: 0.131 local terms energy: -362.047250 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -73.413 flat angles C4'-P-C4' energy: -74.148 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -91.779 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1295.867809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.867809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.521364 (E_RNA) where: Base-Base interactions energy: -953.390 where: short stacking energy: -337.502 Base-Backbone interact. energy: 1.800 local terms energy: -344.931477 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -72.273 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -47.402 tors. eta vs tors. theta energy: -83.441 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: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1251.539580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.539580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.130679 (E_RNA) where: Base-Base interactions energy: -913.593 where: short stacking energy: -342.533 Base-Backbone interact. energy: -2.587 local terms energy: -335.951357 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -67.005 flat angles C4'-P-C4' energy: -71.760 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -87.650 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: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1224.163643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.163643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.691781 (E_RNA) where: Base-Base interactions energy: -898.383 where: short stacking energy: -344.594 Base-Backbone interact. energy: -1.145 local terms energy: -325.163844 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -68.120 flat angles C4'-P-C4' energy: -72.283 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -74.277 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1197.746351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.746351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.311955 (E_RNA) where: Base-Base interactions energy: -876.814 where: short stacking energy: -328.648 Base-Backbone interact. energy: -1.663 local terms energy: -319.834506 where: bonds (distance) C4'-P energy: -64.334 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -65.866 flat angles P-C4'-P energy: -51.766 tors. eta vs tors. theta energy: -81.541 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1165.261450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.261450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.949046 (E_RNA) where: Base-Base interactions energy: -858.617 where: short stacking energy: -331.088 Base-Backbone interact. energy: -0.381 local terms energy: -306.950684 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -72.651 flat angles P-C4'-P energy: -39.642 tors. eta vs tors. theta energy: -84.017 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1150.137958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.137958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.430438 (E_RNA) where: Base-Base interactions energy: -856.207 where: short stacking energy: -325.722 Base-Backbone interact. energy: -2.524 local terms energy: -291.699926 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -77.711 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -70.174 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: 184 Temperature: 1.250000 Total energy: -1088.064380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.064380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.178221 (E_RNA) where: Base-Base interactions energy: -814.551 where: short stacking energy: -305.375 Base-Backbone interact. energy: -0.671 local terms energy: -273.956064 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -65.498 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: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1043.169217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.169217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.647482 (E_RNA) where: Base-Base interactions energy: -796.855 where: short stacking energy: -302.218 Base-Backbone interact. energy: 0.709 local terms energy: -248.501832 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -56.585 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -66.171 Dist. restrs. and SS energy: 1.478 (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: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1004.335732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.335732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.725911 (E_RNA) where: Base-Base interactions energy: -730.635 where: short stacking energy: -263.966 Base-Backbone interact. energy: 0.806 local terms energy: -278.896736 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1285.005983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.005983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.336751 (E_RNA) where: Base-Base interactions energy: -916.909 where: short stacking energy: -364.030 Base-Backbone interact. energy: -2.791 local terms energy: -365.637308 where: bonds (distance) C4'-P energy: -68.762 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -81.949 flat angles P-C4'-P energy: -56.203 tors. eta vs tors. theta energy: -92.844 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1303.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.110161 (E_RNA) where: Base-Base interactions energy: -959.936 where: short stacking energy: -355.003 Base-Backbone interact. energy: -2.441 local terms energy: -342.733628 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -70.497 flat angles C4'-P-C4' energy: -66.174 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -86.279 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: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1235.155833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.155833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.500879 (E_RNA) where: Base-Base interactions energy: -927.502 where: short stacking energy: -351.631 Base-Backbone interact. energy: -1.601 local terms energy: -306.397914 where: bonds (distance) C4'-P energy: -49.278 bonds (distance) P-C4' energy: -69.635 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -45.333 tors. eta vs tors. theta energy: -80.793 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1229.790632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.790632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.031769 (E_RNA) where: Base-Base interactions energy: -909.488 where: short stacking energy: -375.623 Base-Backbone interact. energy: -1.770 local terms energy: -319.773864 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -73.248 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1193.225851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.225851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.689518 (E_RNA) where: Base-Base interactions energy: -879.496 where: short stacking energy: -337.346 Base-Backbone interact. energy: -2.966 local terms energy: -311.227761 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -70.672 flat angles C4'-P-C4' energy: -70.439 flat angles P-C4'-P energy: -43.438 tors. eta vs tors. theta energy: -83.554 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: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1146.859995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.859995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.965399 (E_RNA) where: Base-Base interactions energy: -832.040 where: short stacking energy: -322.110 Base-Backbone interact. energy: 0.183 local terms energy: -316.107977 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -83.373 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: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1120.762652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.762652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.910744 (E_RNA) where: Base-Base interactions energy: -822.379 where: short stacking energy: -314.109 Base-Backbone interact. energy: -2.801 local terms energy: -296.730767 where: bonds (distance) C4'-P energy: -53.742 bonds (distance) P-C4' energy: -64.199 flat angles C4'-P-C4' energy: -71.810 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -70.045 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: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1127.301080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.301080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.196087 (E_RNA) where: Base-Base interactions energy: -847.782 where: short stacking energy: -318.642 Base-Backbone interact. energy: -1.907 local terms energy: -278.506266 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -51.741 flat angles C4'-P-C4' energy: -59.700 flat angles P-C4'-P energy: -52.266 tors. eta vs tors. theta energy: -77.898 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1056.957228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.957228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.144119 (E_RNA) where: Base-Base interactions energy: -785.064 where: short stacking energy: -302.938 Base-Backbone interact. energy: -0.986 local terms energy: -273.094284 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -65.617 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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -956.902194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.902194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.010779 (E_RNA) where: Base-Base interactions energy: -726.226 where: short stacking energy: -276.186 Base-Backbone interact. energy: 0.119 local terms energy: -240.904260 where: bonds (distance) C4'-P energy: -50.298 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1304.950032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.950032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.492928 (E_RNA) where: Base-Base interactions energy: -943.078 where: short stacking energy: -381.719 Base-Backbone interact. energy: -2.692 local terms energy: -359.722818 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -74.668 flat angles C4'-P-C4' energy: -76.643 flat angles P-C4'-P energy: -55.456 tors. eta vs tors. theta energy: -99.679 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1312.242852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.242852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.221143 (E_RNA) where: Base-Base interactions energy: -971.498 where: short stacking energy: -374.231 Base-Backbone interact. energy: 0.292 local terms energy: -343.015415 where: bonds (distance) C4'-P energy: -65.728 bonds (distance) P-C4' energy: -70.390 flat angles C4'-P-C4' energy: -72.148 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -86.880 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1231.861735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.861735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.493109 (E_RNA) where: Base-Base interactions energy: -888.714 where: short stacking energy: -334.220 Base-Backbone interact. energy: -3.912 local terms energy: -339.867018 where: bonds (distance) C4'-P energy: -63.122 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -80.507 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: 186 Temperature: 1.050000 Total energy: -1235.496153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.496153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.051789 (E_RNA) where: Base-Base interactions energy: -901.894 where: short stacking energy: -349.661 Base-Backbone interact. energy: 0.666 local terms energy: -334.824236 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -69.615 flat angles C4'-P-C4' energy: -71.240 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -88.391 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: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1201.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.361648 (E_RNA) where: Base-Base interactions energy: -888.281 where: short stacking energy: -339.752 Base-Backbone interact. energy: -2.630 local terms energy: -311.450306 where: bonds (distance) C4'-P energy: -52.955 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -68.433 flat angles P-C4'-P energy: -49.786 tors. eta vs tors. theta energy: -90.339 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1139.632850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.632850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.866805 (E_RNA) where: Base-Base interactions energy: -837.397 where: short stacking energy: -321.463 Base-Backbone interact. energy: 0.093 local terms energy: -303.562236 where: bonds (distance) C4'-P energy: -57.250 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -89.978 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: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1122.814824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.814824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.846433 (E_RNA) where: Base-Base interactions energy: -820.445 where: short stacking energy: -316.748 Base-Backbone interact. energy: 1.754 local terms energy: -305.155499 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -60.161 flat angles C4'-P-C4' energy: -66.024 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -83.833 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1115.011984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.011984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.380525 (E_RNA) where: Base-Base interactions energy: -826.935 where: short stacking energy: -316.028 Base-Backbone interact. energy: -1.916 local terms energy: -287.529412 where: bonds (distance) C4'-P energy: -48.216 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -62.560 flat angles P-C4'-P energy: -46.467 tors. eta vs tors. theta energy: -76.697 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: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1067.983423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.983423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.844197 (E_RNA) where: Base-Base interactions energy: -780.054 where: short stacking energy: -309.800 Base-Backbone interact. energy: -1.831 local terms energy: -289.959085 where: bonds (distance) C4'-P energy: -55.913 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -59.738 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -959.197189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.197189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.096973 (E_RNA) where: Base-Base interactions energy: -740.791 where: short stacking energy: -274.153 Base-Backbone interact. energy: 5.601 local terms energy: -231.906623 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 7.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1290.223727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.223727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.735859 (E_RNA) where: Base-Base interactions energy: -938.401 where: short stacking energy: -388.871 Base-Backbone interact. energy: 0.694 local terms energy: -353.028685 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -71.266 flat angles C4'-P-C4' energy: -78.320 flat angles P-C4'-P energy: -47.417 tors. eta vs tors. theta energy: -96.759 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: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1305.040692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.040692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.149797 (E_RNA) where: Base-Base interactions energy: -964.469 where: short stacking energy: -366.355 Base-Backbone interact. energy: -4.138 local terms energy: -337.542672 where: bonds (distance) C4'-P energy: -62.601 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -71.261 flat angles P-C4'-P energy: -52.783 tors. eta vs tors. theta energy: -88.001 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1230.835780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.835780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.311347 (E_RNA) where: Base-Base interactions energy: -909.958 where: short stacking energy: -347.811 Base-Backbone interact. energy: -0.091 local terms energy: -321.261905 where: bonds (distance) C4'-P energy: -66.578 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -68.766 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -79.378 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: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1206.225317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.225317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.519695 (E_RNA) where: Base-Base interactions energy: -881.397 where: short stacking energy: -328.882 Base-Backbone interact. energy: -3.536 local terms energy: -322.586520 where: bonds (distance) C4'-P energy: -64.990 bonds (distance) P-C4' energy: -63.687 flat angles C4'-P-C4' energy: -68.182 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -75.289 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1194.185807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.185807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.724918 (E_RNA) where: Base-Base interactions energy: -871.056 where: short stacking energy: -326.756 Base-Backbone interact. energy: -1.630 local terms energy: -322.039610 where: bonds (distance) C4'-P energy: -58.731 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -72.648 flat angles P-C4'-P energy: -48.114 tors. eta vs tors. theta energy: -82.895 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: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1150.760043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.760043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.262848 (E_RNA) where: Base-Base interactions energy: -831.805 where: short stacking energy: -310.343 Base-Backbone interact. energy: -3.199 local terms energy: -316.258913 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -61.399 flat angles C4'-P-C4' energy: -73.933 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -80.727 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: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1123.180654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.180654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.883995 (E_RNA) where: Base-Base interactions energy: -830.252 where: short stacking energy: -314.320 Base-Backbone interact. energy: -0.560 local terms energy: -294.071951 where: bonds (distance) C4'-P energy: -65.408 bonds (distance) P-C4' energy: -54.749 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -37.953 tors. eta vs tors. theta energy: -79.405 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: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1079.979855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.979855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.878797 (E_RNA) where: Base-Base interactions energy: -788.979 where: short stacking energy: -293.209 Base-Backbone interact. energy: -1.192 local terms energy: -293.708125 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -64.642 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1062.726322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.726322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.109954 (E_RNA) where: Base-Base interactions energy: -793.145 where: short stacking energy: -301.999 Base-Backbone interact. energy: -1.120 local terms energy: -275.844666 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -63.832 flat angles P-C4'-P energy: -44.343 tors. eta vs tors. theta energy: -72.808 Dist. restrs. and SS energy: 7.384 (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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -985.978931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.978931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.876647 (E_RNA) where: Base-Base interactions energy: -734.931 where: short stacking energy: -268.589 Base-Backbone interact. energy: -0.776 local terms energy: -258.169440 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -63.308 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 7.898 (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: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1278.953095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.953095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.803060 (E_RNA) where: Base-Base interactions energy: -919.514 where: short stacking energy: -362.868 Base-Backbone interact. energy: -0.410 local terms energy: -359.879785 where: bonds (distance) C4'-P energy: -73.308 bonds (distance) P-C4' energy: -69.762 flat angles C4'-P-C4' energy: -73.386 flat angles P-C4'-P energy: -52.029 tors. eta vs tors. theta energy: -91.395 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: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1302.131312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.131312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.862838 (E_RNA) where: Base-Base interactions energy: -969.078 where: short stacking energy: -358.098 Base-Backbone interact. energy: -3.524 local terms energy: -330.260186 where: bonds (distance) C4'-P energy: -70.082 bonds (distance) P-C4' energy: -68.196 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -85.303 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1226.418789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.418789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.556106 (E_RNA) where: Base-Base interactions energy: -895.805 where: short stacking energy: -334.969 Base-Backbone interact. energy: -2.876 local terms energy: -328.874975 where: bonds (distance) C4'-P energy: -65.006 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -76.398 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -89.128 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: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1244.825250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.825250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.241627 (E_RNA) where: Base-Base interactions energy: -916.391 where: short stacking energy: -354.563 Base-Backbone interact. energy: -1.942 local terms energy: -327.909047 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -64.663 flat angles C4'-P-C4' energy: -77.343 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -78.527 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: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1189.338822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.338822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.386885 (E_RNA) where: Base-Base interactions energy: -880.815 where: short stacking energy: -338.438 Base-Backbone interact. energy: -2.653 local terms energy: -306.918445 where: bonds (distance) C4'-P energy: -54.707 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -51.526 tors. eta vs tors. theta energy: -84.005 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: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1151.829580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.829580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.552179 (E_RNA) where: Base-Base interactions energy: -834.324 where: short stacking energy: -325.654 Base-Backbone interact. energy: -2.027 local terms energy: -316.201471 where: bonds (distance) C4'-P energy: -64.502 bonds (distance) P-C4' energy: -51.308 flat angles C4'-P-C4' energy: -67.974 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -85.491 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: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1126.026216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.026216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.074068 (E_RNA) where: Base-Base interactions energy: -818.541 where: short stacking energy: -302.101 Base-Backbone interact. energy: -1.108 local terms energy: -307.424289 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -68.671 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -78.586 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: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1080.596353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.596353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.358948 (E_RNA) where: Base-Base interactions energy: -793.393 where: short stacking energy: -312.979 Base-Backbone interact. energy: -1.254 local terms energy: -291.711754 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -61.289 flat angles C4'-P-C4' energy: -70.344 flat angles P-C4'-P energy: -42.890 tors. eta vs tors. theta energy: -78.288 Dist. restrs. and SS energy: 5.763 (S_DIST_RNA) chem. 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: -1004.009796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.009796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.365250 (E_RNA) where: Base-Base interactions energy: -735.658 where: short stacking energy: -275.281 Base-Backbone interact. energy: 0.931 local terms energy: -274.638322 where: bonds (distance) C4'-P energy: -63.223 bonds (distance) P-C4' energy: -56.764 flat angles C4'-P-C4' energy: -58.266 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -69.658 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1048.896908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.896908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.978892 (E_RNA) where: Base-Base interactions energy: -799.683 where: short stacking energy: -286.276 Base-Backbone interact. energy: 2.165 local terms energy: -252.461083 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -72.496 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -64.612 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1268.715380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.715380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.006638 (E_RNA) where: Base-Base interactions energy: -926.606 where: short stacking energy: -369.000 Base-Backbone interact. energy: -3.353 local terms energy: -339.047966 where: bonds (distance) C4'-P energy: -65.938 bonds (distance) P-C4' energy: -65.500 flat angles C4'-P-C4' energy: -71.321 flat angles P-C4'-P energy: -42.949 tors. eta vs tors. theta energy: -93.341 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1280.394378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.394378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.148847 (E_RNA) where: Base-Base interactions energy: -947.917 where: short stacking energy: -352.516 Base-Backbone interact. energy: -3.726 local terms energy: -329.505968 where: bonds (distance) C4'-P energy: -63.279 bonds (distance) P-C4' energy: -61.854 flat angles C4'-P-C4' energy: -68.207 flat angles P-C4'-P energy: -48.483 tors. eta vs tors. theta energy: -87.682 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1231.815619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.815619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.034416 (E_RNA) where: Base-Base interactions energy: -896.358 where: short stacking energy: -341.734 Base-Backbone interact. energy: 0.092 local terms energy: -335.768516 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -69.580 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -86.950 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1242.099969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.099969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.029073 (E_RNA) where: Base-Base interactions energy: -918.258 where: short stacking energy: -358.684 Base-Backbone interact. energy: -0.630 local terms energy: -324.141208 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -74.321 flat angles P-C4'-P energy: -52.343 tors. eta vs tors. theta energy: -86.743 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: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1207.983960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.983960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.186176 (E_RNA) where: Base-Base interactions energy: -885.269 where: short stacking energy: -328.847 Base-Backbone interact. energy: -2.744 local terms energy: -320.173900 where: bonds (distance) C4'-P energy: -50.206 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -75.742 flat angles P-C4'-P energy: -54.614 tors. eta vs tors. theta energy: -81.251 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1161.034092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.034092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.931580 (E_RNA) where: Base-Base interactions energy: -840.648 where: short stacking energy: -323.883 Base-Backbone interact. energy: -2.175 local terms energy: -319.107918 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -44.244 tors. eta vs tors. theta energy: -78.343 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: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1106.501284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.501284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.298854 (E_RNA) where: Base-Base interactions energy: -826.259 where: short stacking energy: -315.162 Base-Backbone interact. energy: 5.323 local terms energy: -287.362440 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -63.543 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -46.503 tors. eta vs tors. theta energy: -79.720 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1101.466657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.466657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.747866 (E_RNA) where: Base-Base interactions energy: -820.068 where: short stacking energy: -306.471 Base-Backbone interact. energy: -2.764 local terms energy: -280.915696 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -65.676 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -73.038 Dist. restrs. and SS energy: 2.281 (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: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1005.931905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.931905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.687807 (E_RNA) where: Base-Base interactions energy: -726.907 where: short stacking energy: -274.537 Base-Backbone interact. energy: -2.838 local terms energy: -286.943554 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -61.069 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -43.625 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 10.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1050.216739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.216739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.440480 (E_RNA) where: Base-Base interactions energy: -777.245 where: short stacking energy: -286.131 Base-Backbone interact. energy: -0.817 local terms energy: -274.378438 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -62.107 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -64.176 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1324.095414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.095414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.679554 (E_RNA) where: Base-Base interactions energy: -977.514 where: short stacking energy: -375.455 Base-Backbone interact. energy: -2.014 local terms energy: -345.152156 where: bonds (distance) C4'-P energy: -69.106 bonds (distance) P-C4' energy: -67.735 flat angles C4'-P-C4' energy: -69.335 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -85.463 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1269.309352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.309352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.993150 (E_RNA) where: Base-Base interactions energy: -912.989 where: short stacking energy: -364.882 Base-Backbone interact. energy: -1.788 local terms energy: -355.215972 where: bonds (distance) C4'-P energy: -64.685 bonds (distance) P-C4' energy: -70.766 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -45.926 tors. eta vs tors. theta energy: -99.361 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1222.350264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.350264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.727792 (E_RNA) where: Base-Base interactions energy: -881.358 where: short stacking energy: -344.603 Base-Backbone interact. energy: -0.522 local terms energy: -340.847697 where: bonds (distance) C4'-P energy: -67.841 bonds (distance) P-C4' energy: -57.785 flat angles C4'-P-C4' energy: -65.613 flat angles P-C4'-P energy: -62.696 tors. eta vs tors. theta energy: -86.913 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1222.810859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.810859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.233058 (E_RNA) where: Base-Base interactions energy: -913.068 where: short stacking energy: -338.925 Base-Backbone interact. energy: -3.130 local terms energy: -307.034864 where: bonds (distance) C4'-P energy: -59.757 bonds (distance) P-C4' energy: -55.830 flat angles C4'-P-C4' energy: -63.441 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -91.568 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: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1177.777149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.777149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.381132 (E_RNA) where: Base-Base interactions energy: -871.261 where: short stacking energy: -349.252 Base-Backbone interact. energy: -0.967 local terms energy: -306.153168 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -69.793 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -89.467 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: 190 Temperature: 1.150000 Total energy: -1199.495866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.495866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.406596 (E_RNA) where: Base-Base interactions energy: -873.407 where: short stacking energy: -335.874 Base-Backbone interact. energy: 0.638 local terms energy: -327.637736 where: bonds (distance) C4'-P energy: -64.077 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -76.076 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -82.503 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1110.197829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.266011 (E_RNA) where: Base-Base interactions energy: -822.758 where: short stacking energy: -299.861 Base-Backbone interact. energy: -1.586 local terms energy: -286.921166 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -75.109 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1083.452941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.452941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.468118 (E_RNA) where: Base-Base interactions energy: -792.534 where: short stacking energy: -296.279 Base-Backbone interact. energy: -1.610 local terms energy: -294.323545 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -63.858 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -75.341 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1078.555112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.555112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.013424 (E_RNA) where: Base-Base interactions energy: -800.748 where: short stacking energy: -304.661 Base-Backbone interact. energy: -0.630 local terms energy: -278.635233 where: bonds (distance) C4'-P energy: -56.493 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -947.346394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.346394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.174196 (E_RNA) where: Base-Base interactions energy: -699.756 where: short stacking energy: -265.969 Base-Backbone interact. energy: 3.678 local terms energy: -257.096155 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1310.224684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.224684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.763374 (E_RNA) where: Base-Base interactions energy: -964.831 where: short stacking energy: -360.613 Base-Backbone interact. energy: -1.985 local terms energy: -343.946858 where: bonds (distance) C4'-P energy: -69.885 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -73.914 flat angles P-C4'-P energy: -44.391 tors. eta vs tors. theta energy: -91.437 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1273.153933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.153933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.286470 (E_RNA) where: Base-Base interactions energy: -920.423 where: short stacking energy: -358.286 Base-Backbone interact. energy: -0.233 local terms energy: -352.630060 where: bonds (distance) C4'-P energy: -70.050 bonds (distance) P-C4' energy: -71.388 flat angles C4'-P-C4' energy: -69.988 flat angles P-C4'-P energy: -49.958 tors. eta vs tors. theta energy: -91.246 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1225.834264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.834264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.648851 (E_RNA) where: Base-Base interactions energy: -912.849 where: short stacking energy: -348.580 Base-Backbone interact. energy: -3.582 local terms energy: -310.217413 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -45.504 tors. eta vs tors. theta energy: -85.490 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1228.134710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.134710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.542947 (E_RNA) where: Base-Base interactions energy: -914.560 where: short stacking energy: -350.700 Base-Backbone interact. energy: 2.695 local terms energy: -316.678364 where: bonds (distance) C4'-P energy: -58.956 bonds (distance) P-C4' energy: -57.777 flat angles C4'-P-C4' energy: -73.051 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -82.096 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1185.429148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.429148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.936858 (E_RNA) where: Base-Base interactions energy: -870.373 where: short stacking energy: -349.514 Base-Backbone interact. energy: 1.359 local terms energy: -316.923268 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -85.224 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1214.123433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.123433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.104208 (E_RNA) where: Base-Base interactions energy: -883.652 where: short stacking energy: -349.386 Base-Backbone interact. energy: -3.974 local terms energy: -327.478123 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -61.776 flat angles C4'-P-C4' energy: -70.638 flat angles P-C4'-P energy: -48.761 tors. eta vs tors. theta energy: -82.332 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: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1120.118093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.118093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.384247 (E_RNA) where: Base-Base interactions energy: -811.306 where: short stacking energy: -308.851 Base-Backbone interact. energy: 0.840 local terms energy: -310.917931 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -67.947 flat angles C4'-P-C4' energy: -66.859 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -83.388 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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1098.602871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.602871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.647061 (E_RNA) where: Base-Base interactions energy: -805.259 where: short stacking energy: -304.160 Base-Backbone interact. energy: -0.939 local terms energy: -293.449269 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -66.944 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -69.720 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: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1056.362893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.362893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.785639 (E_RNA) where: Base-Base interactions energy: -781.523 where: short stacking energy: -294.122 Base-Backbone interact. energy: -0.042 local terms energy: -279.220740 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -68.873 flat angles P-C4'-P energy: -39.686 tors. eta vs tors. theta energy: -66.505 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -981.558857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.558857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.211843 (E_RNA) where: Base-Base interactions energy: -714.979 where: short stacking energy: -272.032 Base-Backbone interact. energy: -1.691 local terms energy: -270.541734 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -72.321 Dist. restrs. and SS energy: 5.653 (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: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1332.751755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.751755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.437095 (E_RNA) where: Base-Base interactions energy: -990.556 where: short stacking energy: -370.215 Base-Backbone interact. energy: -1.701 local terms energy: -341.180010 where: bonds (distance) C4'-P energy: -60.736 bonds (distance) P-C4' energy: -71.733 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -45.246 tors. eta vs tors. theta energy: -91.495 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: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1241.659857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.659857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.129876 (E_RNA) where: Base-Base interactions energy: -908.413 where: short stacking energy: -349.157 Base-Backbone interact. energy: -0.849 local terms energy: -332.867908 where: bonds (distance) C4'-P energy: -57.406 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -79.394 flat angles P-C4'-P energy: -50.610 tors. eta vs tors. theta energy: -87.449 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1246.493959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.493959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.928523 (E_RNA) where: Base-Base interactions energy: -913.987 where: short stacking energy: -342.570 Base-Backbone interact. energy: -3.049 local terms energy: -329.892393 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -78.665 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -88.580 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1225.322431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.322431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.208961 (E_RNA) where: Base-Base interactions energy: -894.403 where: short stacking energy: -336.706 Base-Backbone interact. energy: 0.235 local terms energy: -332.041158 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -78.708 flat angles C4'-P-C4' energy: -70.051 flat angles P-C4'-P energy: -45.340 tors. eta vs tors. theta energy: -80.750 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1216.103855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.103855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.673698 (E_RNA) where: Base-Base interactions energy: -892.310 where: short stacking energy: -348.709 Base-Backbone interact. energy: 1.775 local terms energy: -326.138969 where: bonds (distance) C4'-P energy: -63.430 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -72.624 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -84.438 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: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1161.890870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.890870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.972324 (E_RNA) where: Base-Base interactions energy: -851.029 where: short stacking energy: -325.194 Base-Backbone interact. energy: 0.836 local terms energy: -312.779698 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -73.913 flat angles P-C4'-P energy: -47.465 tors. eta vs tors. theta energy: -77.367 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1110.564620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.564620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.970499 (E_RNA) where: Base-Base interactions energy: -800.512 where: short stacking energy: -287.334 Base-Backbone interact. energy: -0.868 local terms energy: -310.590365 where: bonds (distance) C4'-P energy: -61.155 bonds (distance) P-C4' energy: -60.003 flat angles C4'-P-C4' energy: -72.685 flat angles P-C4'-P energy: -44.656 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1094.435624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.435624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.769775 (E_RNA) where: Base-Base interactions energy: -813.108 where: short stacking energy: -310.571 Base-Backbone interact. energy: 2.184 local terms energy: -284.845941 where: bonds (distance) C4'-P energy: -49.238 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -70.856 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -76.430 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: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1024.977809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.977809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.168093 (E_RNA) where: Base-Base interactions energy: -759.522 where: short stacking energy: -296.432 Base-Backbone interact. energy: -0.455 local terms energy: -270.191393 where: bonds (distance) C4'-P energy: -48.190 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -43.846 tors. eta vs tors. theta energy: -64.635 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -965.754037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.754037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.602475 (E_RNA) where: Base-Base interactions energy: -718.520 where: short stacking energy: -269.347 Base-Backbone interact. energy: -1.661 local terms energy: -251.421965 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -58.150 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -53.461 Dist. restrs. and SS energy: 5.848 (S_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: 193 Temperature: 0.900000 Total energy: -1313.798348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.798348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.787783 (E_RNA) where: Base-Base interactions energy: -972.960 where: short stacking energy: -361.552 Base-Backbone interact. energy: -4.093 local terms energy: -337.734436 where: bonds (distance) C4'-P energy: -61.798 bonds (distance) P-C4' energy: -64.433 flat angles C4'-P-C4' energy: -76.774 flat angles P-C4'-P energy: -49.794 tors. eta vs tors. theta energy: -84.936 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: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1258.229288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.816078 (E_RNA) where: Base-Base interactions energy: -903.304 where: short stacking energy: -338.679 Base-Backbone interact. energy: -2.038 local terms energy: -353.474480 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -71.863 flat angles C4'-P-C4' energy: -76.930 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -83.149 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1243.534422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.534422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.001122 (E_RNA) where: Base-Base interactions energy: -911.422 where: short stacking energy: -360.957 Base-Backbone interact. energy: 1.983 local terms energy: -334.562019 where: bonds (distance) C4'-P energy: -65.169 bonds (distance) P-C4' energy: -59.015 flat angles C4'-P-C4' energy: -79.056 flat angles P-C4'-P energy: -49.335 tors. eta vs tors. theta energy: -81.988 Dist. restrs. and SS energy: 0.467 (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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1222.857489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.857489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.326194 (E_RNA) where: Base-Base interactions energy: -899.120 where: short stacking energy: -339.716 Base-Backbone interact. energy: -0.771 local terms energy: -323.434884 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -64.023 flat angles C4'-P-C4' energy: -68.791 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -81.587 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: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1188.566978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.566978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.611926 (E_RNA) where: Base-Base interactions energy: -867.884 where: short stacking energy: -340.511 Base-Backbone interact. energy: -0.028 local terms energy: -321.699911 where: bonds (distance) C4'-P energy: -58.342 bonds (distance) P-C4' energy: -64.985 flat angles C4'-P-C4' energy: -67.298 flat angles P-C4'-P energy: -52.377 tors. eta vs tors. theta energy: -78.698 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1133.467711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.467711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.103455 (E_RNA) where: Base-Base interactions energy: -833.069 where: short stacking energy: -317.059 Base-Backbone interact. energy: -2.106 local terms energy: -298.928358 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -69.305 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1148.491294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.491294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.881436 (E_RNA) where: Base-Base interactions energy: -844.149 where: short stacking energy: -325.566 Base-Backbone interact. energy: -0.879 local terms energy: -304.854060 where: bonds (distance) C4'-P energy: -55.592 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -75.335 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -76.065 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: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1066.044529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.044529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.431687 (E_RNA) where: Base-Base interactions energy: -784.718 where: short stacking energy: -298.474 Base-Backbone interact. energy: -1.764 local terms energy: -281.949542 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -75.935 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1062.569253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.569253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.975524 (E_RNA) where: Base-Base interactions energy: -780.156 where: short stacking energy: -300.122 Base-Backbone interact. energy: -2.833 local terms energy: -281.986574 where: bonds (distance) C4'-P energy: -42.616 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -56.723 flat angles P-C4'-P energy: -47.625 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -987.175585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.175585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.505662 (E_RNA) where: Base-Base interactions energy: -746.655 where: short stacking energy: -266.588 Base-Backbone interact. energy: -2.871 local terms energy: -243.979795 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1327.344778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.344778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.809344 (E_RNA) where: Base-Base interactions energy: -982.357 where: short stacking energy: -371.411 Base-Backbone interact. energy: -5.865 local terms energy: -339.586438 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -61.296 flat angles C4'-P-C4' energy: -73.126 flat angles P-C4'-P energy: -55.833 tors. eta vs tors. theta energy: -89.932 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1242.044125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.044125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.329298 (E_RNA) where: Base-Base interactions energy: -887.267 where: short stacking energy: -350.356 Base-Backbone interact. energy: -2.119 local terms energy: -352.942991 where: bonds (distance) C4'-P energy: -71.292 bonds (distance) P-C4' energy: -68.608 flat angles C4'-P-C4' energy: -72.008 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -86.990 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: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1228.666931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.666931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.420141 (E_RNA) where: Base-Base interactions energy: -899.543 where: short stacking energy: -349.321 Base-Backbone interact. energy: -1.544 local terms energy: -328.333586 where: bonds (distance) C4'-P energy: -62.279 bonds (distance) P-C4' energy: -63.983 flat angles C4'-P-C4' energy: -71.738 flat angles P-C4'-P energy: -44.725 tors. eta vs tors. theta energy: -85.608 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1227.693518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.819280 (E_RNA) where: Base-Base interactions energy: -885.214 where: short stacking energy: -336.959 Base-Backbone interact. energy: -3.253 local terms energy: -340.352111 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -63.854 flat angles C4'-P-C4' energy: -71.641 flat angles P-C4'-P energy: -59.868 tors. eta vs tors. theta energy: -81.976 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1198.467846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.467846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.220469 (E_RNA) where: Base-Base interactions energy: -891.902 where: short stacking energy: -338.860 Base-Backbone interact. energy: -1.563 local terms energy: -305.755317 where: bonds (distance) C4'-P energy: -60.899 bonds (distance) P-C4' energy: -61.629 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -73.213 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1124.617625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.617625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.276588 (E_RNA) where: Base-Base interactions energy: -818.189 where: short stacking energy: -303.788 Base-Backbone interact. energy: -3.237 local terms energy: -304.850439 where: bonds (distance) C4'-P energy: -49.305 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -71.245 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -71.389 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: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1139.486283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.486283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.773310 (E_RNA) where: Base-Base interactions energy: -846.060 where: short stacking energy: -323.477 Base-Backbone interact. energy: 1.655 local terms energy: -296.367420 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -68.946 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -81.401 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: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1071.987660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.987660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.130732 (E_RNA) where: Base-Base interactions energy: -817.014 where: short stacking energy: -305.103 Base-Backbone interact. energy: -0.446 local terms energy: -260.670319 where: bonds (distance) C4'-P energy: -60.188 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -66.279 flat angles P-C4'-P energy: -40.313 tors. eta vs tors. theta energy: -64.063 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1067.787496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.787496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.242543 (E_RNA) where: Base-Base interactions energy: -785.786 where: short stacking energy: -294.271 Base-Backbone interact. energy: 0.227 local terms energy: -283.683166 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -60.701 flat angles P-C4'-P energy: -48.077 tors. eta vs tors. theta energy: -77.609 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: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -957.885941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.885941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.130225 (E_RNA) where: Base-Base interactions energy: -731.886 where: short stacking energy: -280.870 Base-Backbone interact. energy: 3.638 local terms energy: -237.882141 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -52.003 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -60.226 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1322.188816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.188816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.780934 (E_RNA) where: Base-Base interactions energy: -970.421 where: short stacking energy: -367.120 Base-Backbone interact. energy: -3.705 local terms energy: -348.654330 where: bonds (distance) C4'-P energy: -60.513 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -73.507 flat angles P-C4'-P energy: -54.137 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1260.187730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.187730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.331526 (E_RNA) where: Base-Base interactions energy: -929.254 where: short stacking energy: -350.639 Base-Backbone interact. energy: 1.449 local terms energy: -333.526666 where: bonds (distance) C4'-P energy: -66.543 bonds (distance) P-C4' energy: -61.042 flat angles C4'-P-C4' energy: -72.466 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -87.376 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1217.223125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.223125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.839275 (E_RNA) where: Base-Base interactions energy: -894.706 where: short stacking energy: -353.175 Base-Backbone interact. energy: -1.193 local terms energy: -321.940258 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -74.095 flat angles P-C4'-P energy: -48.724 tors. eta vs tors. theta energy: -81.704 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: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1239.589948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.589948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.243620 (E_RNA) where: Base-Base interactions energy: -909.374 where: short stacking energy: -344.506 Base-Backbone interact. energy: 4.588 local terms energy: -335.457854 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -91.614 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1206.766812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.766812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.392564 (E_RNA) where: Base-Base interactions energy: -889.944 where: short stacking energy: -342.612 Base-Backbone interact. energy: -1.664 local terms energy: -315.784585 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -63.841 flat angles C4'-P-C4' energy: -75.546 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -88.818 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: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1174.222687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.222687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.745234 (E_RNA) where: Base-Base interactions energy: -861.806 where: short stacking energy: -327.847 Base-Backbone interact. energy: -1.431 local terms energy: -311.508230 where: bonds (distance) C4'-P energy: -53.189 bonds (distance) P-C4' energy: -59.663 flat angles C4'-P-C4' energy: -74.710 flat angles P-C4'-P energy: -45.507 tors. eta vs tors. theta energy: -78.438 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1109.155501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.155501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.634251 (E_RNA) where: Base-Base interactions energy: -807.924 where: short stacking energy: -286.158 Base-Backbone interact. energy: -2.029 local terms energy: -299.681405 where: bonds (distance) C4'-P energy: -52.332 bonds (distance) P-C4' energy: -54.628 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -53.681 tors. eta vs tors. theta energy: -65.570 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: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1051.512221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.512221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.882921 (E_RNA) where: Base-Base interactions energy: -774.816 where: short stacking energy: -290.062 Base-Backbone interact. energy: -3.754 local terms energy: -278.313123 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -45.966 tors. eta vs tors. theta energy: -70.236 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1093.484510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.484510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.373876 (E_RNA) where: Base-Base interactions energy: -803.483 where: short stacking energy: -293.878 Base-Backbone interact. energy: -1.971 local terms energy: -288.920026 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -58.986 flat angles C4'-P-C4' energy: -74.463 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -78.002 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -958.135091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.135091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.512521 (E_RNA) where: Base-Base interactions energy: -716.003 where: short stacking energy: -262.433 Base-Backbone interact. energy: 5.015 local terms energy: -261.523965 where: bonds (distance) C4'-P energy: -51.342 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -61.202 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -56.675 Dist. restrs. and SS energy: 14.377 (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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1335.605502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.605502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.128263 (E_RNA) where: Base-Base interactions energy: -988.644 where: short stacking energy: -370.257 Base-Backbone interact. energy: -2.131 local terms energy: -345.352566 where: bonds (distance) C4'-P energy: -74.009 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -73.505 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -88.028 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: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1256.422447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.422447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.014147 (E_RNA) where: Base-Base interactions energy: -922.961 where: short stacking energy: -347.829 Base-Backbone interact. energy: -3.354 local terms energy: -330.698785 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -70.616 flat angles C4'-P-C4' energy: -72.609 flat angles P-C4'-P energy: -50.291 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1258.783990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.783990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.358636 (E_RNA) where: Base-Base interactions energy: -913.425 where: short stacking energy: -359.516 Base-Backbone interact. energy: 5.264 local terms energy: -351.198413 where: bonds (distance) C4'-P energy: -60.091 bonds (distance) P-C4' energy: -63.579 flat angles C4'-P-C4' energy: -81.035 flat angles P-C4'-P energy: -52.539 tors. eta vs tors. theta energy: -93.954 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: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1201.174507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.174507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.958784 (E_RNA) where: Base-Base interactions energy: -884.197 where: short stacking energy: -332.813 Base-Backbone interact. energy: -1.374 local terms energy: -316.387730 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -68.254 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -43.011 tors. eta vs tors. theta energy: -82.053 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: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1194.322994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.322994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.448320 (E_RNA) where: Base-Base interactions energy: -868.518 where: short stacking energy: -328.934 Base-Backbone interact. energy: -5.186 local terms energy: -322.744651 where: bonds (distance) C4'-P energy: -65.812 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -74.160 flat angles P-C4'-P energy: -57.116 tors. eta vs tors. theta energy: -79.473 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: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1171.010980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.010980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.630319 (E_RNA) where: Base-Base interactions energy: -853.696 where: short stacking energy: -325.441 Base-Backbone interact. energy: -0.505 local terms energy: -317.428717 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -45.483 tors. eta vs tors. theta energy: -79.329 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1127.868368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.868368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.737126 (E_RNA) where: Base-Base interactions energy: -835.189 where: short stacking energy: -325.850 Base-Backbone interact. energy: -3.062 local terms energy: -290.485715 where: bonds (distance) C4'-P energy: -53.845 bonds (distance) P-C4' energy: -62.545 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -74.123 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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1089.140017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.140017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.276419 (E_RNA) where: Base-Base interactions energy: -810.982 where: short stacking energy: -321.272 Base-Backbone interact. energy: -1.223 local terms energy: -279.071253 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -49.072 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1054.295226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.295226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.861847 (E_RNA) where: Base-Base interactions energy: -796.257 where: short stacking energy: -295.379 Base-Backbone interact. energy: 4.969 local terms energy: -264.573177 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -57.866 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -72.083 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: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -952.926926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.926926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.346527 (E_RNA) where: Base-Base interactions energy: -711.587 where: short stacking energy: -278.264 Base-Backbone interact. energy: -1.855 local terms energy: -249.904538 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -58.836 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 10.420 (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: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1324.994482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.994482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.813281 (E_RNA) where: Base-Base interactions energy: -976.521 where: short stacking energy: -357.404 Base-Backbone interact. energy: -6.964 local terms energy: -342.328579 where: bonds (distance) C4'-P energy: -66.687 bonds (distance) P-C4' energy: -65.513 flat angles C4'-P-C4' energy: -68.992 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -94.932 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1270.409498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.409498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.903785 (E_RNA) where: Base-Base interactions energy: -924.721 where: short stacking energy: -348.625 Base-Backbone interact. energy: -1.201 local terms energy: -344.981894 where: bonds (distance) C4'-P energy: -64.316 bonds (distance) P-C4' energy: -69.234 flat angles C4'-P-C4' energy: -77.260 flat angles P-C4'-P energy: -52.201 tors. eta vs tors. theta energy: -81.971 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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1254.901916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.901916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.181978 (E_RNA) where: Base-Base interactions energy: -911.986 where: short stacking energy: -338.835 Base-Backbone interact. energy: -2.309 local terms energy: -340.886840 where: bonds (distance) C4'-P energy: -52.839 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -78.460 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -83.816 Dist. restrs. and SS energy: 0.280 (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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1248.143112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.143112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.906046 (E_RNA) where: Base-Base interactions energy: -916.449 where: short stacking energy: -347.198 Base-Backbone interact. energy: 1.190 local terms energy: -333.646472 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -73.338 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -89.270 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: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1174.871402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.871402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.616056 (E_RNA) where: Base-Base interactions energy: -862.923 where: short stacking energy: -326.158 Base-Backbone interact. energy: -0.647 local terms energy: -312.045662 where: bonds (distance) C4'-P energy: -56.191 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -68.630 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -77.114 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1168.303718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.303718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.807155 (E_RNA) where: Base-Base interactions energy: -850.251 where: short stacking energy: -324.682 Base-Backbone interact. energy: -2.625 local terms energy: -315.931151 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -64.895 flat angles C4'-P-C4' energy: -70.661 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -79.022 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1091.134700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.134700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.917955 (E_RNA) where: Base-Base interactions energy: -795.523 where: short stacking energy: -310.189 Base-Backbone interact. energy: -1.749 local terms energy: -296.646303 where: bonds (distance) C4'-P energy: -58.811 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -65.469 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -74.673 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1072.714614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.714614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.076692 (E_RNA) where: Base-Base interactions energy: -800.966 where: short stacking energy: -302.559 Base-Backbone interact. energy: 0.846 local terms energy: -275.956691 where: bonds (distance) C4'-P energy: -51.956 bonds (distance) P-C4' energy: -59.174 flat angles C4'-P-C4' energy: -56.839 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -72.401 Dist. restrs. and SS energy: 3.362 (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: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1089.755612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.755612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.283338 (E_RNA) where: Base-Base interactions energy: -815.177 where: short stacking energy: -302.566 Base-Backbone interact. energy: -0.232 local terms energy: -276.874251 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -966.746487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.746487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.860779 (E_RNA) where: Base-Base interactions energy: -715.243 where: short stacking energy: -269.857 Base-Backbone interact. energy: 2.379 local terms energy: -263.996947 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -63.663 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1327.471089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.471089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.281402 (E_RNA) where: Base-Base interactions energy: -976.533 where: short stacking energy: -369.740 Base-Backbone interact. energy: -2.227 local terms energy: -349.521164 where: bonds (distance) C4'-P energy: -67.060 bonds (distance) P-C4' energy: -66.560 flat angles C4'-P-C4' energy: -76.241 flat angles P-C4'-P energy: -47.569 tors. eta vs tors. theta energy: -92.091 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1256.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.535224 (E_RNA) where: Base-Base interactions energy: -918.232 where: short stacking energy: -345.346 Base-Backbone interact. energy: -1.716 local terms energy: -336.586777 where: bonds (distance) C4'-P energy: -54.701 bonds (distance) P-C4' energy: -66.411 flat angles C4'-P-C4' energy: -72.369 flat angles P-C4'-P energy: -56.906 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1245.654268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.654268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.539705 (E_RNA) where: Base-Base interactions energy: -909.050 where: short stacking energy: -350.266 Base-Backbone interact. energy: -2.958 local terms energy: -334.531628 where: bonds (distance) C4'-P energy: -52.399 bonds (distance) P-C4' energy: -58.101 flat angles C4'-P-C4' energy: -82.003 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -86.678 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1234.131760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.131760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.215194 (E_RNA) where: Base-Base interactions energy: -898.634 where: short stacking energy: -348.079 Base-Backbone interact. energy: 2.262 local terms energy: -338.843857 where: bonds (distance) C4'-P energy: -55.365 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -73.074 flat angles P-C4'-P energy: -58.105 tors. eta vs tors. theta energy: -87.382 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: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1167.245945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.245945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.632937 (E_RNA) where: Base-Base interactions energy: -866.788 where: short stacking energy: -321.736 Base-Backbone interact. energy: -0.799 local terms energy: -300.045898 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -60.835 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -77.118 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: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1172.189395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.189395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.205973 (E_RNA) where: Base-Base interactions energy: -868.860 where: short stacking energy: -331.796 Base-Backbone interact. energy: -0.842 local terms energy: -303.503724 where: bonds (distance) C4'-P energy: -60.632 bonds (distance) P-C4' energy: -68.880 flat angles C4'-P-C4' energy: -62.675 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -73.260 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1106.871844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.871844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.336169 (E_RNA) where: Base-Base interactions energy: -824.980 where: short stacking energy: -316.653 Base-Backbone interact. energy: -2.714 local terms energy: -280.642501 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -55.994 flat angles C4'-P-C4' energy: -68.519 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -65.327 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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1114.665184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.665184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.250068 (E_RNA) where: Base-Base interactions energy: -835.568 where: short stacking energy: -316.068 Base-Backbone interact. energy: -3.729 local terms energy: -276.953006 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -56.162 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -77.015 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1068.239610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.239610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.007144 (E_RNA) where: Base-Base interactions energy: -799.192 where: short stacking energy: -287.104 Base-Backbone interact. energy: -2.219 local terms energy: -273.595734 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -58.480 flat angles C4'-P-C4' energy: -66.561 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -951.876533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.876533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.750951 (E_RNA) where: Base-Base interactions energy: -711.289 where: short stacking energy: -267.671 Base-Backbone interact. energy: -1.139 local terms energy: -248.323220 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: 8.874 (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: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1332.308164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.308164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.266472 (E_RNA) where: Base-Base interactions energy: -984.189 where: short stacking energy: -370.413 Base-Backbone interact. energy: -2.603 local terms energy: -346.474152 where: bonds (distance) C4'-P energy: -67.474 bonds (distance) P-C4' energy: -70.975 flat angles C4'-P-C4' energy: -65.990 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -89.013 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: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1268.591940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.591940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.478974 (E_RNA) where: Base-Base interactions energy: -923.281 where: short stacking energy: -358.536 Base-Backbone interact. energy: -2.579 local terms energy: -343.618515 where: bonds (distance) C4'-P energy: -68.874 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -47.221 tors. eta vs tors. theta energy: -91.374 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1242.248244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.248244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.907385 (E_RNA) where: Base-Base interactions energy: -910.339 where: short stacking energy: -348.856 Base-Backbone interact. energy: 0.169 local terms energy: -332.736451 where: bonds (distance) C4'-P energy: -65.497 bonds (distance) P-C4' energy: -60.864 flat angles C4'-P-C4' energy: -76.855 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -87.455 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: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1221.339627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.339627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.747960 (E_RNA) where: Base-Base interactions energy: -883.328 where: short stacking energy: -337.398 Base-Backbone interact. energy: -1.713 local terms energy: -337.706733 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -64.639 flat angles P-C4'-P energy: -59.451 tors. eta vs tors. theta energy: -87.793 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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1185.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.297096 (E_RNA) where: Base-Base interactions energy: -894.123 where: short stacking energy: -348.830 Base-Backbone interact. energy: 0.718 local terms energy: -292.891449 where: bonds (distance) C4'-P energy: -54.931 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -84.905 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1134.665343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.665343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.550013 (E_RNA) where: Base-Base interactions energy: -850.106 where: short stacking energy: -309.796 Base-Backbone interact. energy: -2.612 local terms energy: -282.832275 where: bonds (distance) C4'-P energy: -54.727 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -56.868 flat angles P-C4'-P energy: -47.830 tors. eta vs tors. theta energy: -73.457 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1125.762098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.762098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.553811 (E_RNA) where: Base-Base interactions energy: -829.525 where: short stacking energy: -319.530 Base-Backbone interact. energy: -1.619 local terms energy: -296.409133 where: bonds (distance) C4'-P energy: -66.594 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -70.953 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1120.077637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.077637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.768342 (E_RNA) where: Base-Base interactions energy: -842.566 where: short stacking energy: -321.516 Base-Backbone interact. energy: 0.883 local terms energy: -280.085439 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -64.135 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -44.700 tors. eta vs tors. theta energy: -83.263 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1071.156839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.156839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.175511 (E_RNA) where: Base-Base interactions energy: -807.209 where: short stacking energy: -319.059 Base-Backbone interact. energy: -1.601 local terms energy: -265.366045 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -977.924778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.924778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.464283 (E_RNA) where: Base-Base interactions energy: -730.132 where: short stacking energy: -280.223 Base-Backbone interact. energy: 5.566 local terms energy: -265.898522 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -59.844 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -71.189 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1344.552557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.552557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.911439 (E_RNA) where: Base-Base interactions energy: -991.732 where: short stacking energy: -373.372 Base-Backbone interact. energy: -3.256 local terms energy: -349.923718 where: bonds (distance) C4'-P energy: -67.385 bonds (distance) P-C4' energy: -61.117 flat angles C4'-P-C4' energy: -72.695 flat angles P-C4'-P energy: -56.156 tors. eta vs tors. theta energy: -92.571 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1286.645808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.645808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.127000 (E_RNA) where: Base-Base interactions energy: -934.936 where: short stacking energy: -351.149 Base-Backbone interact. energy: -3.512 local terms energy: -348.679136 where: bonds (distance) C4'-P energy: -67.953 bonds (distance) P-C4' energy: -76.456 flat angles C4'-P-C4' energy: -74.982 flat angles P-C4'-P energy: -45.648 tors. eta vs tors. theta energy: -83.640 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1229.576881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.576881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.184042 (E_RNA) where: Base-Base interactions energy: -887.207 where: short stacking energy: -349.447 Base-Backbone interact. energy: -0.954 local terms energy: -342.022907 where: bonds (distance) C4'-P energy: -66.357 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -75.676 flat angles P-C4'-P energy: -53.545 tors. eta vs tors. theta energy: -85.559 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1212.494112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.494112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.355175 (E_RNA) where: Base-Base interactions energy: -890.753 where: short stacking energy: -341.377 Base-Backbone interact. energy: -1.284 local terms energy: -321.317931 where: bonds (distance) C4'-P energy: -63.181 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -71.991 flat angles P-C4'-P energy: -51.923 tors. eta vs tors. theta energy: -84.608 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1179.670852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.670852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.571306 (E_RNA) where: Base-Base interactions energy: -881.964 where: short stacking energy: -354.397 Base-Backbone interact. energy: 1.968 local terms energy: -300.575506 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -62.271 flat angles C4'-P-C4' energy: -69.351 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -84.981 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: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1160.418583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.418583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.545324 (E_RNA) where: Base-Base interactions energy: -861.361 where: short stacking energy: -335.844 Base-Backbone interact. energy: -1.271 local terms energy: -298.913180 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -64.825 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -73.974 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1124.689825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.689825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.165391 (E_RNA) where: Base-Base interactions energy: -816.308 where: short stacking energy: -304.156 Base-Backbone interact. energy: 2.173 local terms energy: -312.030602 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -64.098 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -51.145 tors. eta vs tors. theta energy: -73.753 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1102.081513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.081513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.859791 (E_RNA) where: Base-Base interactions energy: -824.790 where: short stacking energy: -312.262 Base-Backbone interact. energy: -1.472 local terms energy: -276.598433 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -53.675 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -72.069 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1040.784636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.784636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.787681 (E_RNA) where: Base-Base interactions energy: -793.369 where: short stacking energy: -288.806 Base-Backbone interact. energy: -1.845 local terms energy: -246.573048 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -59.172 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: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -985.725641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.725641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.996425 (E_RNA) where: Base-Base interactions energy: -750.056 where: short stacking energy: -290.359 Base-Backbone interact. energy: 0.670 local terms energy: -244.610496 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -63.464 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1327.504379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.504379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.176500 (E_RNA) where: Base-Base interactions energy: -962.547 where: short stacking energy: -362.391 Base-Backbone interact. energy: -1.670 local terms energy: -363.958943 where: bonds (distance) C4'-P energy: -72.375 bonds (distance) P-C4' energy: -77.894 flat angles C4'-P-C4' energy: -73.190 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -91.328 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: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1255.992974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.992974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.339440 (E_RNA) where: Base-Base interactions energy: -910.306 where: short stacking energy: -358.872 Base-Backbone interact. energy: -2.775 local terms energy: -344.258773 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -50.152 tors. eta vs tors. theta energy: -93.024 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1258.351654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.351654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.417455 (E_RNA) where: Base-Base interactions energy: -912.290 where: short stacking energy: -366.481 Base-Backbone interact. energy: -1.333 local terms energy: -345.794240 where: bonds (distance) C4'-P energy: -65.158 bonds (distance) P-C4' energy: -70.317 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -89.624 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: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1194.592791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.592791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.803776 (E_RNA) where: Base-Base interactions energy: -867.982 where: short stacking energy: -336.718 Base-Backbone interact. energy: 1.516 local terms energy: -328.337885 where: bonds (distance) C4'-P energy: -54.982 bonds (distance) P-C4' energy: -74.029 flat angles C4'-P-C4' energy: -69.248 flat angles P-C4'-P energy: -49.932 tors. eta vs tors. theta energy: -80.148 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1186.995402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.995402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.922644 (E_RNA) where: Base-Base interactions energy: -852.189 where: short stacking energy: -321.179 Base-Backbone interact. energy: -4.381 local terms energy: -331.353013 where: bonds (distance) C4'-P energy: -61.359 bonds (distance) P-C4' energy: -60.811 flat angles C4'-P-C4' energy: -76.569 flat angles P-C4'-P energy: -52.675 tors. eta vs tors. theta energy: -79.939 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1135.086159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.086159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.205700 (E_RNA) where: Base-Base interactions energy: -837.222 where: short stacking energy: -306.880 Base-Backbone interact. energy: 1.794 local terms energy: -300.777836 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -66.198 flat angles P-C4'-P energy: -46.464 tors. eta vs tors. theta energy: -76.934 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: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1112.961376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.961376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.869067 (E_RNA) where: Base-Base interactions energy: -833.556 where: short stacking energy: -318.485 Base-Backbone interact. energy: -2.233 local terms energy: -278.080063 where: bonds (distance) C4'-P energy: -43.616 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -61.361 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -72.123 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1081.190856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.190856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.442211 (E_RNA) where: Base-Base interactions energy: -796.659 where: short stacking energy: -307.932 Base-Backbone interact. energy: 15.964 local terms energy: -301.747407 where: bonds (distance) C4'-P energy: -67.224 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -74.097 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: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1063.086693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.086693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.529916 (E_RNA) where: Base-Base interactions energy: -800.111 where: short stacking energy: -307.665 Base-Backbone interact. energy: 1.424 local terms energy: -267.842875 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -56.381 flat angles C4'-P-C4' energy: -72.850 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -955.692486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.692486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.342846 (E_RNA) where: Base-Base interactions energy: -700.154 where: short stacking energy: -260.841 Base-Backbone interact. energy: -1.060 local terms energy: -265.128927 where: bonds (distance) C4'-P energy: -62.878 bonds (distance) P-C4' energy: -52.272 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -55.244 Dist. restrs. and SS energy: 10.650 (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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1324.849810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.849810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.628044 (E_RNA) where: Base-Base interactions energy: -972.677 where: short stacking energy: -372.943 Base-Backbone interact. energy: -0.290 local terms energy: -352.660904 where: bonds (distance) C4'-P energy: -65.807 bonds (distance) P-C4' energy: -72.965 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -51.343 tors. eta vs tors. theta energy: -86.677 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1261.321628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.321628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.886409 (E_RNA) where: Base-Base interactions energy: -914.713 where: short stacking energy: -366.973 Base-Backbone interact. energy: -3.533 local terms energy: -343.639822 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -56.294 flat angles C4'-P-C4' energy: -76.043 flat angles P-C4'-P energy: -55.284 tors. eta vs tors. theta energy: -93.173 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: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1221.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.694889 (E_RNA) where: Base-Base interactions energy: -872.086 where: short stacking energy: -343.702 Base-Backbone interact. energy: -2.151 local terms energy: -347.458526 where: bonds (distance) C4'-P energy: -71.270 bonds (distance) P-C4' energy: -70.718 flat angles C4'-P-C4' energy: -72.442 flat angles P-C4'-P energy: -45.480 tors. eta vs tors. theta energy: -87.549 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1226.807024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.807024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.212151 (E_RNA) where: Base-Base interactions energy: -885.845 where: short stacking energy: -343.258 Base-Backbone interact. energy: -0.694 local terms energy: -340.672607 where: bonds (distance) C4'-P energy: -61.722 bonds (distance) P-C4' energy: -74.321 flat angles C4'-P-C4' energy: -69.274 flat angles P-C4'-P energy: -46.098 tors. eta vs tors. theta energy: -89.257 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1156.611848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.611848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.813095 (E_RNA) where: Base-Base interactions energy: -845.100 where: short stacking energy: -312.277 Base-Backbone interact. energy: -3.106 local terms energy: -309.606497 where: bonds (distance) C4'-P energy: -64.907 bonds (distance) P-C4' energy: -62.791 flat angles C4'-P-C4' energy: -68.698 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -74.953 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1150.458565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.458565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.757369 (E_RNA) where: Base-Base interactions energy: -838.367 where: short stacking energy: -313.901 Base-Backbone interact. energy: -1.626 local terms energy: -310.764348 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -76.395 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -78.424 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1118.347641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.347641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.577443 (E_RNA) where: Base-Base interactions energy: -821.699 where: short stacking energy: -310.117 Base-Backbone interact. energy: 5.310 local terms energy: -303.187904 where: bonds (distance) C4'-P energy: -62.940 bonds (distance) P-C4' energy: -55.969 flat angles C4'-P-C4' energy: -67.854 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -73.734 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1066.180967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.180967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.865260 (E_RNA) where: Base-Base interactions energy: -788.350 where: short stacking energy: -297.151 Base-Backbone interact. energy: -1.345 local terms energy: -280.169953 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -43.322 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1063.814595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.814595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.003332 (E_RNA) where: Base-Base interactions energy: -780.416 where: short stacking energy: -298.722 Base-Backbone interact. energy: -0.384 local terms energy: -285.203998 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -74.243 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: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -961.982894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.982894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.081491 (E_RNA) where: Base-Base interactions energy: -720.494 where: short stacking energy: -257.597 Base-Backbone interact. energy: 1.426 local terms energy: -250.013455 where: bonds (distance) C4'-P energy: -62.962 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -59.280 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 7.099 (S_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: 203 Temperature: 0.900000 Total energy: -1338.725434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.725434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.633714 (E_RNA) where: Base-Base interactions energy: -995.671 where: short stacking energy: -367.825 Base-Backbone interact. energy: -4.196 local terms energy: -339.767465 where: bonds (distance) C4'-P energy: -68.111 bonds (distance) P-C4' energy: -68.301 flat angles C4'-P-C4' energy: -66.914 flat angles P-C4'-P energy: -45.379 tors. eta vs tors. theta energy: -91.062 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: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1269.658039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.658039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.339929 (E_RNA) where: Base-Base interactions energy: -907.729 where: short stacking energy: -362.455 Base-Backbone interact. energy: -2.192 local terms energy: -360.419225 where: bonds (distance) C4'-P energy: -72.910 bonds (distance) P-C4' energy: -70.791 flat angles C4'-P-C4' energy: -73.399 flat angles P-C4'-P energy: -49.896 tors. eta vs tors. theta energy: -93.425 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: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1214.041519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.041519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.589908 (E_RNA) where: Base-Base interactions energy: -869.020 where: short stacking energy: -334.911 Base-Backbone interact. energy: -1.469 local terms energy: -344.101580 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -72.932 flat angles C4'-P-C4' energy: -80.784 flat angles P-C4'-P energy: -41.910 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1198.686119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.686119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.935333 (E_RNA) where: Base-Base interactions energy: -872.903 where: short stacking energy: -335.979 Base-Backbone interact. energy: -0.144 local terms energy: -327.888439 where: bonds (distance) C4'-P energy: -61.450 bonds (distance) P-C4' energy: -62.862 flat angles C4'-P-C4' energy: -76.623 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -81.634 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: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1196.286408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.286408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.617928 (E_RNA) where: Base-Base interactions energy: -876.959 where: short stacking energy: -329.892 Base-Backbone interact. energy: -0.595 local terms energy: -319.063203 where: bonds (distance) C4'-P energy: -69.899 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -49.304 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1157.060737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.060737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.786411 (E_RNA) where: Base-Base interactions energy: -860.693 where: short stacking energy: -327.269 Base-Backbone interact. energy: -0.065 local terms energy: -297.029171 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -57.940 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -78.701 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: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1142.296847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.296847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.846957 (E_RNA) where: Base-Base interactions energy: -837.476 where: short stacking energy: -316.259 Base-Backbone interact. energy: -0.325 local terms energy: -305.045898 where: bonds (distance) C4'-P energy: -57.777 bonds (distance) P-C4' energy: -69.563 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -70.253 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1052.284881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.284881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.176914 (E_RNA) where: Base-Base interactions energy: -779.478 where: short stacking energy: -297.964 Base-Backbone interact. energy: 2.197 local terms energy: -277.895166 where: bonds (distance) C4'-P energy: -64.147 bonds (distance) P-C4' energy: -51.880 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1050.007157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.007157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.587367 (E_RNA) where: Base-Base interactions energy: -783.067 where: short stacking energy: -281.390 Base-Backbone interact. energy: -1.295 local terms energy: -267.225672 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -70.279 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -59.241 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: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -984.501241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.501241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.836188 (E_RNA) where: Base-Base interactions energy: -724.141 where: short stacking energy: -271.011 Base-Backbone interact. energy: -3.448 local terms energy: -263.247418 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -47.847 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -36.519 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1341.283989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.283989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.510310 (E_RNA) where: Base-Base interactions energy: -993.131 where: short stacking energy: -370.436 Base-Backbone interact. energy: -3.039 local terms energy: -347.340497 where: bonds (distance) C4'-P energy: -65.289 bonds (distance) P-C4' energy: -65.602 flat angles C4'-P-C4' energy: -80.012 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -85.819 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1254.391361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.391361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.937735 (E_RNA) where: Base-Base interactions energy: -911.424 where: short stacking energy: -370.607 Base-Backbone interact. energy: -2.254 local terms energy: -341.259432 where: bonds (distance) C4'-P energy: -69.711 bonds (distance) P-C4' energy: -58.253 flat angles C4'-P-C4' energy: -70.510 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -93.311 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1214.707181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.707181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.157348 (E_RNA) where: Base-Base interactions energy: -878.449 where: short stacking energy: -335.839 Base-Backbone interact. energy: -3.021 local terms energy: -334.686752 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -54.367 tors. eta vs tors. theta energy: -83.988 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1187.589659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.589659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.564508 (E_RNA) where: Base-Base interactions energy: -859.005 where: short stacking energy: -332.115 Base-Backbone interact. energy: -4.360 local terms energy: -325.199967 where: bonds (distance) C4'-P energy: -60.938 bonds (distance) P-C4' energy: -67.346 flat angles C4'-P-C4' energy: -67.357 flat angles P-C4'-P energy: -46.343 tors. eta vs tors. theta energy: -83.216 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: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1217.535693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.535693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.645379 (E_RNA) where: Base-Base interactions energy: -886.728 where: short stacking energy: -349.080 Base-Backbone interact. energy: -2.565 local terms energy: -329.351914 where: bonds (distance) C4'-P energy: -59.696 bonds (distance) P-C4' energy: -66.707 flat angles C4'-P-C4' energy: -70.953 flat angles P-C4'-P energy: -46.235 tors. eta vs tors. theta energy: -85.761 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: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1137.912000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.912000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.146073 (E_RNA) where: Base-Base interactions energy: -839.203 where: short stacking energy: -319.142 Base-Backbone interact. energy: -0.535 local terms energy: -299.408309 where: bonds (distance) C4'-P energy: -60.404 bonds (distance) P-C4' energy: -63.829 flat angles C4'-P-C4' energy: -62.100 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -77.507 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: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1101.650056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.650056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.684957 (E_RNA) where: Base-Base interactions energy: -804.044 where: short stacking energy: -294.858 Base-Backbone interact. energy: -1.252 local terms energy: -297.388837 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -62.156 flat angles C4'-P-C4' energy: -64.350 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -76.089 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: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1103.522498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.522498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.537198 (E_RNA) where: Base-Base interactions energy: -810.188 where: short stacking energy: -297.983 Base-Backbone interact. energy: 3.344 local terms energy: -299.693097 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -61.138 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1054.667555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.667555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.276600 (E_RNA) where: Base-Base interactions energy: -771.128 where: short stacking energy: -293.839 Base-Backbone interact. energy: 1.163 local terms energy: -286.311648 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -51.023 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -62.501 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: 204 Temperature: 1.350000 Total energy: -970.573494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.573494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.192340 (E_RNA) where: Base-Base interactions energy: -727.587 where: short stacking energy: -274.211 Base-Backbone interact. energy: -3.895 local terms energy: -243.710863 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1328.843247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.843247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.514677 (E_RNA) where: Base-Base interactions energy: -975.264 where: short stacking energy: -366.548 Base-Backbone interact. energy: -0.156 local terms energy: -357.094508 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -62.760 flat angles C4'-P-C4' energy: -77.584 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -89.408 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1258.484476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.484476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.118572 (E_RNA) where: Base-Base interactions energy: -916.080 where: short stacking energy: -364.497 Base-Backbone interact. energy: -3.556 local terms energy: -339.482453 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -67.686 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -46.678 tors. eta vs tors. theta energy: -87.938 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1229.864507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.864507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.700239 (E_RNA) where: Base-Base interactions energy: -893.115 where: short stacking energy: -348.092 Base-Backbone interact. energy: 2.012 local terms energy: -339.596981 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -81.875 flat angles P-C4'-P energy: -52.634 tors. eta vs tors. theta energy: -77.743 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1208.683204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.683204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.635907 (E_RNA) where: Base-Base interactions energy: -874.004 where: short stacking energy: -332.163 Base-Backbone interact. energy: -1.367 local terms energy: -334.265422 where: bonds (distance) C4'-P energy: -66.766 bonds (distance) P-C4' energy: -66.319 flat angles C4'-P-C4' energy: -69.111 flat angles P-C4'-P energy: -45.964 tors. eta vs tors. theta energy: -86.105 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: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1211.451945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.451945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.259292 (E_RNA) where: Base-Base interactions energy: -885.217 where: short stacking energy: -350.675 Base-Backbone interact. energy: -2.224 local terms energy: -324.819019 where: bonds (distance) C4'-P energy: -59.174 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -70.473 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -92.309 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1134.647466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.647466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.382827 (E_RNA) where: Base-Base interactions energy: -822.900 where: short stacking energy: -317.100 Base-Backbone interact. energy: -1.968 local terms energy: -311.514207 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -71.734 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -46.273 tors. eta vs tors. theta energy: -72.796 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1115.703449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.703449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.494081 (E_RNA) where: Base-Base interactions energy: -814.875 where: short stacking energy: -296.102 Base-Backbone interact. energy: -4.231 local terms energy: -298.388106 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -61.315 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -82.251 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1102.358051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.358051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.630812 (E_RNA) where: Base-Base interactions energy: -822.968 where: short stacking energy: -311.707 Base-Backbone interact. energy: 0.847 local terms energy: -281.509749 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -52.553 flat angles C4'-P-C4' energy: -67.146 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -71.097 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: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1064.765418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.765418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.743911 (E_RNA) where: Base-Base interactions energy: -782.384 where: short stacking energy: -295.624 Base-Backbone interact. energy: -2.102 local terms energy: -281.257954 where: bonds (distance) C4'-P energy: -49.755 bonds (distance) P-C4' energy: -64.234 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -69.468 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: 205 Temperature: 1.350000 Total energy: -992.524555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.524555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.641021 (E_RNA) where: Base-Base interactions energy: -737.792 where: short stacking energy: -286.840 Base-Backbone interact. energy: -0.869 local terms energy: -258.980217 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -55.750 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 5.116 (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: 206 Temperature: 0.900000 Total energy: -1320.890256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.890256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.757608 (E_RNA) where: Base-Base interactions energy: -963.258 where: short stacking energy: -349.139 Base-Backbone interact. energy: -4.295 local terms energy: -354.204635 where: bonds (distance) C4'-P energy: -73.475 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -53.286 tors. eta vs tors. theta energy: -93.392 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1266.807696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.807696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.262552 (E_RNA) where: Base-Base interactions energy: -920.530 where: short stacking energy: -369.998 Base-Backbone interact. energy: -2.744 local terms energy: -343.988181 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -68.631 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -92.132 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1205.035323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.035323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.196687 (E_RNA) where: Base-Base interactions energy: -878.942 where: short stacking energy: -348.780 Base-Backbone interact. energy: -1.861 local terms energy: -325.394252 where: bonds (distance) C4'-P energy: -57.360 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -66.365 flat angles P-C4'-P energy: -50.464 tors. eta vs tors. theta energy: -87.112 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: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1218.090024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.090024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.583614 (E_RNA) where: Base-Base interactions energy: -874.157 where: short stacking energy: -338.228 Base-Backbone interact. energy: -0.301 local terms energy: -345.125947 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -70.432 flat angles P-C4'-P energy: -56.181 tors. eta vs tors. theta energy: -88.458 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: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1163.064170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.064170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.096924 (E_RNA) where: Base-Base interactions energy: -840.904 where: short stacking energy: -326.137 Base-Backbone interact. energy: -1.810 local terms energy: -321.382783 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -74.786 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -87.584 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1143.531908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.531908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.230101 (E_RNA) where: Base-Base interactions energy: -853.201 where: short stacking energy: -332.613 Base-Backbone interact. energy: -2.312 local terms energy: -289.717191 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -52.355 flat angles C4'-P-C4' energy: -68.083 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -71.756 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: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1122.070026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.070026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.922436 (E_RNA) where: Base-Base interactions energy: -831.487 where: short stacking energy: -308.382 Base-Backbone interact. energy: -2.316 local terms energy: -290.119491 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -58.567 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -81.471 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: 206 Temperature: 1.250000 Total energy: -1102.408630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.408630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.691577 (E_RNA) where: Base-Base interactions energy: -811.927 where: short stacking energy: -312.557 Base-Backbone interact. energy: -1.541 local terms energy: -290.223642 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -56.425 flat angles C4'-P-C4' energy: -64.505 flat angles P-C4'-P energy: -43.355 tors. eta vs tors. theta energy: -80.923 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1060.543392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.543392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.969622 (E_RNA) where: Base-Base interactions energy: -781.002 where: short stacking energy: -288.113 Base-Backbone interact. energy: -1.413 local terms energy: -279.554945 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -67.362 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -993.981100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.485529 (E_RNA) where: Base-Base interactions energy: -735.051 where: short stacking energy: -280.845 Base-Backbone interact. energy: -2.272 local terms energy: -263.162582 where: bonds (distance) C4'-P energy: -52.504 bonds (distance) P-C4' energy: -59.278 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -62.537 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1333.703842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.703842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.382122 (E_RNA) where: Base-Base interactions energy: -990.242 where: short stacking energy: -369.238 Base-Backbone interact. energy: -1.715 local terms energy: -342.425548 where: bonds (distance) C4'-P energy: -59.003 bonds (distance) P-C4' energy: -73.541 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -87.381 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1244.682032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.682032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.480359 (E_RNA) where: Base-Base interactions energy: -899.487 where: short stacking energy: -345.883 Base-Backbone interact. energy: 3.880 local terms energy: -349.873931 where: bonds (distance) C4'-P energy: -68.361 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -81.066 flat angles P-C4'-P energy: -54.426 tors. eta vs tors. theta energy: -89.477 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1232.492684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.492684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.086838 (E_RNA) where: Base-Base interactions energy: -877.134 where: short stacking energy: -332.981 Base-Backbone interact. energy: -2.629 local terms energy: -353.323942 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -68.323 flat angles C4'-P-C4' energy: -77.529 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -82.364 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: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1232.219806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.219806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.534827 (E_RNA) where: Base-Base interactions energy: -907.973 where: short stacking energy: -344.891 Base-Backbone interact. energy: -5.243 local terms energy: -319.318767 where: bonds (distance) C4'-P energy: -53.462 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -52.487 tors. eta vs tors. theta energy: -83.529 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1163.125008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.125008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.826506 (E_RNA) where: Base-Base interactions energy: -848.563 where: short stacking energy: -326.990 Base-Backbone interact. energy: 0.440 local terms energy: -315.703640 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -65.485 flat angles C4'-P-C4' energy: -76.836 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -80.084 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: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1138.653772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.653772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.060366 (E_RNA) where: Base-Base interactions energy: -821.821 where: short stacking energy: -319.700 Base-Backbone interact. energy: -0.472 local terms energy: -317.766477 where: bonds (distance) C4'-P energy: -60.578 bonds (distance) P-C4' energy: -60.796 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -89.369 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: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1123.412469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.412469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.478690 (E_RNA) where: Base-Base interactions energy: -826.727 where: short stacking energy: -316.457 Base-Backbone interact. energy: -2.176 local terms energy: -295.575711 where: bonds (distance) C4'-P energy: -60.150 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -62.407 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -74.746 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: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1108.865116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.865116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.381618 (E_RNA) where: Base-Base interactions energy: -818.251 where: short stacking energy: -309.196 Base-Backbone interact. energy: 3.318 local terms energy: -295.448772 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -57.895 flat angles C4'-P-C4' energy: -66.464 flat angles P-C4'-P energy: -53.928 tors. eta vs tors. theta energy: -75.690 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1101.726559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.726559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.253062 (E_RNA) where: Base-Base interactions energy: -824.780 where: short stacking energy: -303.424 Base-Backbone interact. energy: 4.019 local terms energy: -283.492341 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -957.399328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.399328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.341589 (E_RNA) where: Base-Base interactions energy: -726.341 where: short stacking energy: -281.596 Base-Backbone interact. energy: 1.522 local terms energy: -237.522735 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 4.942 (S_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: 208 Temperature: 0.900000 Total energy: -1341.191319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.191319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.931966 (E_RNA) where: Base-Base interactions energy: -1006.906 where: short stacking energy: -370.392 Base-Backbone interact. energy: 2.470 local terms energy: -337.495470 where: bonds (distance) C4'-P energy: -65.583 bonds (distance) P-C4' energy: -67.441 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -86.258 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1262.826435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.826435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.047924 (E_RNA) where: Base-Base interactions energy: -923.947 where: short stacking energy: -357.383 Base-Backbone interact. energy: 1.219 local terms energy: -340.319826 where: bonds (distance) C4'-P energy: -59.667 bonds (distance) P-C4' energy: -64.484 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -54.094 tors. eta vs tors. theta energy: -84.424 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1237.409617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.409617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.748009 (E_RNA) where: Base-Base interactions energy: -911.231 where: short stacking energy: -354.978 Base-Backbone interact. energy: -0.879 local terms energy: -325.637912 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -65.196 flat angles C4'-P-C4' energy: -75.690 flat angles P-C4'-P energy: -44.080 tors. eta vs tors. theta energy: -85.168 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1189.633478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.633478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.475143 (E_RNA) where: Base-Base interactions energy: -863.436 where: short stacking energy: -337.944 Base-Backbone interact. energy: -2.186 local terms energy: -324.853002 where: bonds (distance) C4'-P energy: -64.476 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -70.672 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -82.273 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1154.525643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.525643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.065701 (E_RNA) where: Base-Base interactions energy: -850.288 where: short stacking energy: -326.649 Base-Backbone interact. energy: 2.034 local terms energy: -306.811308 where: bonds (distance) C4'-P energy: -58.259 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -45.030 tors. eta vs tors. theta energy: -79.226 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1128.174291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.174291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.131183 (E_RNA) where: Base-Base interactions energy: -844.990 where: short stacking energy: -328.455 Base-Backbone interact. energy: -0.768 local terms energy: -283.372928 where: bonds (distance) C4'-P energy: -56.328 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -70.691 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -77.514 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1112.039144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.039144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.858812 (E_RNA) where: Base-Base interactions energy: -835.196 where: short stacking energy: -322.926 Base-Backbone interact. energy: 5.941 local terms energy: -283.603682 where: bonds (distance) C4'-P energy: -55.203 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1125.431658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.431658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.089101 (E_RNA) where: Base-Base interactions energy: -831.831 where: short stacking energy: -315.651 Base-Backbone interact. energy: 2.791 local terms energy: -297.048842 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -44.921 tors. eta vs tors. theta energy: -74.930 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1088.315036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.315036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.399564 (E_RNA) where: Base-Base interactions energy: -827.915 where: short stacking energy: -315.705 Base-Backbone interact. energy: 2.063 local terms energy: -266.547057 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -63.444 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -76.542 Dist. restrs. and SS energy: 4.085 (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: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -972.504344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.504344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.078183 (E_RNA) where: Base-Base interactions energy: -736.936 where: short stacking energy: -288.950 Base-Backbone interact. energy: -2.334 local terms energy: -239.808227 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 6.574 (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: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1349.890193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.890193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.658423 (E_RNA) where: Base-Base interactions energy: -989.926 where: short stacking energy: -379.938 Base-Backbone interact. energy: -6.724 local terms energy: -354.008206 where: bonds (distance) C4'-P energy: -72.714 bonds (distance) P-C4' energy: -65.718 flat angles C4'-P-C4' energy: -80.809 flat angles P-C4'-P energy: -45.124 tors. eta vs tors. theta energy: -89.644 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: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1248.531723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.531723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.872906 (E_RNA) where: Base-Base interactions energy: -913.945 where: short stacking energy: -348.611 Base-Backbone interact. energy: 4.939 local terms energy: -339.866277 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -72.062 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -52.463 tors. eta vs tors. theta energy: -83.241 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1244.251719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.251719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.640506 (E_RNA) where: Base-Base interactions energy: -912.362 where: short stacking energy: -356.371 Base-Backbone interact. energy: 1.941 local terms energy: -334.219419 where: bonds (distance) C4'-P energy: -58.956 bonds (distance) P-C4' energy: -67.256 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -45.202 tors. eta vs tors. theta energy: -80.955 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1213.875312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.875312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.693178 (E_RNA) where: Base-Base interactions energy: -894.029 where: short stacking energy: -349.854 Base-Backbone interact. energy: -1.367 local terms energy: -319.297110 where: bonds (distance) C4'-P energy: -57.940 bonds (distance) P-C4' energy: -69.100 flat angles C4'-P-C4' energy: -66.641 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -82.564 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: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1158.823518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.823518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.135672 (E_RNA) where: Base-Base interactions energy: -859.022 where: short stacking energy: -329.985 Base-Backbone interact. energy: -1.404 local terms energy: -300.709395 where: bonds (distance) C4'-P energy: -67.708 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -66.496 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -76.257 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1149.970659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.970659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.931930 (E_RNA) where: Base-Base interactions energy: -855.216 where: short stacking energy: -313.371 Base-Backbone interact. energy: -3.549 local terms energy: -293.166894 where: bonds (distance) C4'-P energy: -55.250 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -77.376 flat angles P-C4'-P energy: -46.507 tors. eta vs tors. theta energy: -69.430 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1116.589768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.589768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.663746 (E_RNA) where: Base-Base interactions energy: -823.284 where: short stacking energy: -322.452 Base-Backbone interact. energy: 1.282 local terms energy: -296.661378 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -71.633 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -70.193 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1111.300509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.300509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.629955 (E_RNA) where: Base-Base interactions energy: -838.757 where: short stacking energy: -331.801 Base-Backbone interact. energy: 2.979 local terms energy: -277.851424 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -58.834 flat angles C4'-P-C4' energy: -55.646 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -78.721 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1095.786680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.786680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.125974 (E_RNA) where: Base-Base interactions energy: -806.533 where: short stacking energy: -288.672 Base-Backbone interact. energy: 1.531 local terms energy: -292.124230 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -62.503 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -69.464 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -962.597404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.597404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.582939 (E_RNA) where: Base-Base interactions energy: -717.958 where: short stacking energy: -262.755 Base-Backbone interact. energy: -3.878 local terms energy: -243.746671 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -65.290 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1328.350568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.350568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.777793 (E_RNA) where: Base-Base interactions energy: -980.257 where: short stacking energy: -372.487 Base-Backbone interact. energy: 0.026 local terms energy: -348.547030 where: bonds (distance) C4'-P energy: -67.015 bonds (distance) P-C4' energy: -67.193 flat angles C4'-P-C4' energy: -75.597 flat angles P-C4'-P energy: -55.087 tors. eta vs tors. theta energy: -83.655 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1253.319930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.319930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.150162 (E_RNA) where: Base-Base interactions energy: -924.466 where: short stacking energy: -355.448 Base-Backbone interact. energy: -0.452 local terms energy: -329.232548 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -61.407 flat angles C4'-P-C4' energy: -80.562 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -86.447 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: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1233.530606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.530606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.350858 (E_RNA) where: Base-Base interactions energy: -911.329 where: short stacking energy: -350.848 Base-Backbone interact. energy: 0.595 local terms energy: -323.617686 where: bonds (distance) C4'-P energy: -61.671 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -73.813 flat angles P-C4'-P energy: -44.853 tors. eta vs tors. theta energy: -84.688 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: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1197.532672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.532672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.496197 (E_RNA) where: Base-Base interactions energy: -870.363 where: short stacking energy: -325.014 Base-Backbone interact. energy: -1.914 local terms energy: -326.219605 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -63.087 flat angles C4'-P-C4' energy: -70.958 flat angles P-C4'-P energy: -46.067 tors. eta vs tors. theta energy: -81.639 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1174.676453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.676453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.124810 (E_RNA) where: Base-Base interactions energy: -844.808 where: short stacking energy: -317.196 Base-Backbone interact. energy: -0.859 local terms energy: -333.458150 where: bonds (distance) C4'-P energy: -66.140 bonds (distance) P-C4' energy: -70.239 flat angles C4'-P-C4' energy: -73.988 flat angles P-C4'-P energy: -48.094 tors. eta vs tors. theta energy: -74.998 Dist. restrs. and SS energy: 4.448 (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: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1143.913627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.913627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.381425 (E_RNA) where: Base-Base interactions energy: -829.318 where: short stacking energy: -316.570 Base-Backbone interact. energy: -2.081 local terms energy: -313.982375 where: bonds (distance) C4'-P energy: -67.769 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -76.738 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: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1119.855206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.855206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.641793 (E_RNA) where: Base-Base interactions energy: -841.122 where: short stacking energy: -322.988 Base-Backbone interact. energy: -3.442 local terms energy: -277.078505 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -64.039 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -79.919 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: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1098.986965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.986965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.098428 (E_RNA) where: Base-Base interactions energy: -811.363 where: short stacking energy: -298.502 Base-Backbone interact. energy: -1.609 local terms energy: -287.126066 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -45.334 flat angles C4'-P-C4' energy: -69.149 flat angles P-C4'-P energy: -50.963 tors. eta vs tors. theta energy: -67.116 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1077.967294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.967294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.172233 (E_RNA) where: Base-Base interactions energy: -806.359 where: short stacking energy: -306.444 Base-Backbone interact. energy: 3.427 local terms energy: -276.239660 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -55.174 flat angles C4'-P-C4' energy: -60.620 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -68.480 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: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1020.629367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.629367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.794053 (E_RNA) where: Base-Base interactions energy: -788.121 where: short stacking energy: -307.056 Base-Backbone interact. energy: 3.657 local terms energy: -243.329838 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -64.558 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1331.556906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.556906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.530013 (E_RNA) where: Base-Base interactions energy: -980.956 where: short stacking energy: -353.684 Base-Backbone interact. energy: -2.207 local terms energy: -349.366596 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -73.116 flat angles C4'-P-C4' energy: -76.701 flat angles P-C4'-P energy: -50.148 tors. eta vs tors. theta energy: -83.456 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1252.587471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.587471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.298925 (E_RNA) where: Base-Base interactions energy: -902.466 where: short stacking energy: -358.125 Base-Backbone interact. energy: -1.436 local terms energy: -349.397205 where: bonds (distance) C4'-P energy: -67.148 bonds (distance) P-C4' energy: -64.008 flat angles C4'-P-C4' energy: -73.720 flat angles P-C4'-P energy: -47.960 tors. eta vs tors. theta energy: -96.560 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1234.518648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.518648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.222038 (E_RNA) where: Base-Base interactions energy: -914.413 where: short stacking energy: -343.705 Base-Backbone interact. energy: -3.695 local terms energy: -317.113832 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -68.381 flat angles C4'-P-C4' energy: -70.939 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -86.276 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: 4, replica: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1191.289171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.289171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.158095 (E_RNA) where: Base-Base interactions energy: -867.507 where: short stacking energy: -342.975 Base-Backbone interact. energy: -0.432 local terms energy: -324.218479 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -71.578 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -79.802 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1159.942939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.942939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.646697 (E_RNA) where: Base-Base interactions energy: -856.740 where: short stacking energy: -321.185 Base-Backbone interact. energy: -2.407 local terms energy: -302.499880 where: bonds (distance) C4'-P energy: -53.883 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1153.403518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.403518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.045752 (E_RNA) where: Base-Base interactions energy: -863.737 where: short stacking energy: -335.163 Base-Backbone interact. energy: -2.610 local terms energy: -287.698844 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -64.618 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -80.274 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1111.904176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.904176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.344014 (E_RNA) where: Base-Base interactions energy: -832.383 where: short stacking energy: -318.124 Base-Backbone interact. energy: -3.906 local terms energy: -278.055214 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -67.804 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -74.011 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: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1107.170504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.170504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.623916 (E_RNA) where: Base-Base interactions energy: -824.477 where: short stacking energy: -312.013 Base-Backbone interact. energy: -0.894 local terms energy: -283.253367 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -53.655 flat angles C4'-P-C4' energy: -68.407 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -73.958 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1044.270004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.270004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.079339 (E_RNA) where: Base-Base interactions energy: -777.699 where: short stacking energy: -295.661 Base-Backbone interact. energy: -0.328 local terms energy: -268.052758 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -73.580 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: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -999.488553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.488553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.318820 (E_RNA) where: Base-Base interactions energy: -737.960 where: short stacking energy: -266.631 Base-Backbone interact. energy: 1.136 local terms energy: -266.494685 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -54.240 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -58.606 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1318.017713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.017713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.531016 (E_RNA) where: Base-Base interactions energy: -985.508 where: short stacking energy: -369.538 Base-Backbone interact. energy: -1.101 local terms energy: -331.922074 where: bonds (distance) C4'-P energy: -55.889 bonds (distance) P-C4' energy: -64.767 flat angles C4'-P-C4' energy: -74.894 flat angles P-C4'-P energy: -53.010 tors. eta vs tors. theta energy: -83.361 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1254.106537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.106537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.517575 (E_RNA) where: Base-Base interactions energy: -926.964 where: short stacking energy: -362.624 Base-Backbone interact. energy: -1.173 local terms energy: -326.380426 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -75.271 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -86.627 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1234.837723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.837723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.612137 (E_RNA) where: Base-Base interactions energy: -898.097 where: short stacking energy: -353.442 Base-Backbone interact. energy: -2.601 local terms energy: -334.914358 where: bonds (distance) C4'-P energy: -66.449 bonds (distance) P-C4' energy: -63.886 flat angles C4'-P-C4' energy: -79.560 flat angles P-C4'-P energy: -40.854 tors. eta vs tors. theta energy: -84.166 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1204.312568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.312568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.580859 (E_RNA) where: Base-Base interactions energy: -883.210 where: short stacking energy: -347.228 Base-Backbone interact. energy: -1.016 local terms energy: -322.355026 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -70.013 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -43.651 tors. eta vs tors. theta energy: -80.096 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1167.671910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.671910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.973017 (E_RNA) where: Base-Base interactions energy: -838.198 where: short stacking energy: -335.590 Base-Backbone interact. energy: -0.617 local terms energy: -330.158062 where: bonds (distance) C4'-P energy: -68.966 bonds (distance) P-C4' energy: -70.230 flat angles C4'-P-C4' energy: -69.040 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -81.511 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1130.031030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.031030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.383196 (E_RNA) where: Base-Base interactions energy: -821.706 where: short stacking energy: -313.017 Base-Backbone interact. energy: 0.169 local terms energy: -308.845685 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -73.341 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -71.502 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1116.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.436202 (E_RNA) where: Base-Base interactions energy: -830.839 where: short stacking energy: -307.464 Base-Backbone interact. energy: -0.570 local terms energy: -287.026448 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -61.291 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -67.654 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1092.221817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.221817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.968646 (E_RNA) where: Base-Base interactions energy: -815.301 where: short stacking energy: -298.651 Base-Backbone interact. energy: 0.207 local terms energy: -277.874686 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -75.191 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: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1073.745889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.807864 (E_RNA) where: Base-Base interactions energy: -795.217 where: short stacking energy: -303.010 Base-Backbone interact. energy: 0.513 local terms energy: -280.103990 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -55.748 flat angles C4'-P-C4' energy: -59.201 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -71.967 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -992.626548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.626548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.840732 (E_RNA) where: Base-Base interactions energy: -728.975 where: short stacking energy: -272.528 Base-Backbone interact. energy: 0.675 local terms energy: -271.540510 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -63.092 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -64.037 Dist. restrs. and SS energy: 7.214 (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: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1350.294039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.294039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.016693 (E_RNA) where: Base-Base interactions energy: -996.045 where: short stacking energy: -383.150 Base-Backbone interact. energy: -2.068 local terms energy: -352.903719 where: bonds (distance) C4'-P energy: -66.536 bonds (distance) P-C4' energy: -73.091 flat angles C4'-P-C4' energy: -76.714 flat angles P-C4'-P energy: -48.278 tors. eta vs tors. theta energy: -88.284 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1259.488558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.488558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.020104 (E_RNA) where: Base-Base interactions energy: -912.580 where: short stacking energy: -359.521 Base-Backbone interact. energy: -3.142 local terms energy: -344.297802 where: bonds (distance) C4'-P energy: -66.337 bonds (distance) P-C4' energy: -61.410 flat angles C4'-P-C4' energy: -75.814 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -88.298 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1229.358146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.358146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.393686 (E_RNA) where: Base-Base interactions energy: -891.186 where: short stacking energy: -354.875 Base-Backbone interact. energy: -3.202 local terms energy: -336.006199 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -74.107 flat angles P-C4'-P energy: -53.892 tors. eta vs tors. theta energy: -81.290 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1190.781139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.781139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.420673 (E_RNA) where: Base-Base interactions energy: -870.729 where: short stacking energy: -326.871 Base-Backbone interact. energy: 1.584 local terms energy: -322.275869 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -75.301 flat angles P-C4'-P energy: -46.978 tors. eta vs tors. theta energy: -79.231 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: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1212.549781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.549781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.332459 (E_RNA) where: Base-Base interactions energy: -897.819 where: short stacking energy: -353.948 Base-Backbone interact. energy: -2.291 local terms energy: -316.221928 where: bonds (distance) C4'-P energy: -61.601 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -68.870 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -84.075 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1150.564847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.564847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.372894 (E_RNA) where: Base-Base interactions energy: -840.760 where: short stacking energy: -313.222 Base-Backbone interact. energy: -1.342 local terms energy: -310.271698 where: bonds (distance) C4'-P energy: -56.988 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -53.474 tors. eta vs tors. theta energy: -77.810 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1139.919739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.919739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.349182 (E_RNA) where: Base-Base interactions energy: -838.399 where: short stacking energy: -321.685 Base-Backbone interact. energy: -3.161 local terms energy: -299.788804 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -67.950 flat angles P-C4'-P energy: -49.740 tors. eta vs tors. theta energy: -71.523 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1091.961080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.961080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.570499 (E_RNA) where: Base-Base interactions energy: -783.406 where: short stacking energy: -294.413 Base-Backbone interact. energy: -4.368 local terms energy: -305.796392 where: bonds (distance) C4'-P energy: -57.826 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -69.646 flat angles P-C4'-P energy: -38.697 tors. eta vs tors. theta energy: -80.176 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1059.786147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.786147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.572677 (E_RNA) where: Base-Base interactions energy: -774.513 where: short stacking energy: -287.320 Base-Backbone interact. energy: -4.016 local terms energy: -283.043944 where: bonds (distance) C4'-P energy: -64.808 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -64.228 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -991.646325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.646325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.973919 (E_RNA) where: Base-Base interactions energy: -747.713 where: short stacking energy: -283.224 Base-Backbone interact. energy: 3.364 local terms energy: -255.624040 where: bonds (distance) C4'-P energy: -53.538 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -67.842 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1335.352725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.352725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.942868 (E_RNA) where: Base-Base interactions energy: -980.592 where: short stacking energy: -370.864 Base-Backbone interact. energy: -5.116 local terms energy: -350.234209 where: bonds (distance) C4'-P energy: -71.506 bonds (distance) P-C4' energy: -70.213 flat angles C4'-P-C4' energy: -71.225 flat angles P-C4'-P energy: -50.720 tors. eta vs tors. theta energy: -86.569 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: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1251.986228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.986228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.215892 (E_RNA) where: Base-Base interactions energy: -918.546 where: short stacking energy: -352.877 Base-Backbone interact. energy: -2.002 local terms energy: -331.667765 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -68.150 flat angles C4'-P-C4' energy: -75.729 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -87.853 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1212.238870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.238870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.891177 (E_RNA) where: Base-Base interactions energy: -874.944 where: short stacking energy: -338.576 Base-Backbone interact. energy: -1.269 local terms energy: -336.678858 where: bonds (distance) C4'-P energy: -60.528 bonds (distance) P-C4' energy: -63.622 flat angles C4'-P-C4' energy: -72.005 flat angles P-C4'-P energy: -56.369 tors. eta vs tors. theta energy: -84.154 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: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1214.212296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.212296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.696661 (E_RNA) where: Base-Base interactions energy: -889.026 where: short stacking energy: -340.771 Base-Backbone interact. energy: -1.053 local terms energy: -324.618289 where: bonds (distance) C4'-P energy: -55.785 bonds (distance) P-C4' energy: -71.142 flat angles C4'-P-C4' energy: -77.327 flat angles P-C4'-P energy: -40.773 tors. eta vs tors. theta energy: -79.591 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1171.034476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.034476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.962026 (E_RNA) where: Base-Base interactions energy: -840.247 where: short stacking energy: -327.570 Base-Backbone interact. energy: -1.557 local terms energy: -331.157573 where: bonds (distance) C4'-P energy: -64.811 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -66.695 flat angles P-C4'-P energy: -51.782 tors. eta vs tors. theta energy: -82.695 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: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1153.417417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.417417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.218615 (E_RNA) where: Base-Base interactions energy: -852.284 where: short stacking energy: -316.997 Base-Backbone interact. energy: 1.925 local terms energy: -303.859286 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -54.196 flat angles C4'-P-C4' energy: -72.125 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -80.089 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1105.305613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.305613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.290232 (E_RNA) where: Base-Base interactions energy: -837.191 where: short stacking energy: -324.942 Base-Backbone interact. energy: -1.184 local terms energy: -267.915094 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -78.156 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1115.047322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.047322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.401967 (E_RNA) where: Base-Base interactions energy: -799.594 where: short stacking energy: -289.803 Base-Backbone interact. energy: -0.821 local terms energy: -314.986947 where: bonds (distance) C4'-P energy: -60.051 bonds (distance) P-C4' energy: -69.469 flat angles C4'-P-C4' energy: -70.693 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -76.008 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1040.121629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.121629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.301962 (E_RNA) where: Base-Base interactions energy: -769.877 where: short stacking energy: -280.056 Base-Backbone interact. energy: -1.922 local terms energy: -269.503630 where: bonds (distance) C4'-P energy: -60.603 bonds (distance) P-C4' energy: -65.622 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -54.379 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: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -973.396394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.396394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.185030 (E_RNA) where: Base-Base interactions energy: -727.704 where: short stacking energy: -274.251 Base-Backbone interact. energy: -2.103 local terms energy: -250.377434 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -64.653 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 6.789 (S_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: 215 Temperature: 0.900000 Total energy: -1321.248672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.248672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.621954 (E_RNA) where: Base-Base interactions energy: -963.781 where: short stacking energy: -360.272 Base-Backbone interact. energy: -5.445 local terms energy: -352.396450 where: bonds (distance) C4'-P energy: -68.669 bonds (distance) P-C4' energy: -73.321 flat angles C4'-P-C4' energy: -73.572 flat angles P-C4'-P energy: -54.300 tors. eta vs tors. theta energy: -82.535 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1257.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.299795 (E_RNA) where: Base-Base interactions energy: -903.126 where: short stacking energy: -350.878 Base-Backbone interact. energy: -1.186 local terms energy: -353.987290 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -72.852 flat angles C4'-P-C4' energy: -73.176 flat angles P-C4'-P energy: -49.074 tors. eta vs tors. theta energy: -90.291 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1217.492320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.492320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.431399 (E_RNA) where: Base-Base interactions energy: -891.492 where: short stacking energy: -337.745 Base-Backbone interact. energy: 1.369 local terms energy: -328.308307 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -69.949 flat angles C4'-P-C4' energy: -71.597 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -77.831 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1220.706600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.706600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.367338 (E_RNA) where: Base-Base interactions energy: -893.749 where: short stacking energy: -351.854 Base-Backbone interact. energy: -5.161 local terms energy: -322.457508 where: bonds (distance) C4'-P energy: -68.095 bonds (distance) P-C4' energy: -63.192 flat angles C4'-P-C4' energy: -63.115 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -78.958 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1145.212301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.212301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.285085 (E_RNA) where: Base-Base interactions energy: -829.889 where: short stacking energy: -314.577 Base-Backbone interact. energy: -2.850 local terms energy: -314.546097 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -39.059 tors. eta vs tors. theta energy: -80.659 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1155.421916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.421916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.293579 (E_RNA) where: Base-Base interactions energy: -848.651 where: short stacking energy: -328.095 Base-Backbone interact. energy: -2.408 local terms energy: -305.234358 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -83.518 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1132.058098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.058098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.185337 (E_RNA) where: Base-Base interactions energy: -819.429 where: short stacking energy: -298.799 Base-Backbone interact. energy: -0.271 local terms energy: -315.484651 where: bonds (distance) C4'-P energy: -66.629 bonds (distance) P-C4' energy: -67.997 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -71.906 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1070.617697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.617697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.365103 (E_RNA) where: Base-Base interactions energy: -801.849 where: short stacking energy: -314.474 Base-Backbone interact. energy: 3.021 local terms energy: -272.536707 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -62.536 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -71.234 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: 215 Temperature: 1.300000 Total energy: -1063.127933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.127933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.421841 (E_RNA) where: Base-Base interactions energy: -786.189 where: short stacking energy: -298.598 Base-Backbone interact. energy: 2.856 local terms energy: -283.088636 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -52.530 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 3.294 (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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -966.881932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.881932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.948189 (E_RNA) where: Base-Base interactions energy: -726.822 where: short stacking energy: -281.372 Base-Backbone interact. energy: 6.103 local terms energy: -257.228964 where: bonds (distance) C4'-P energy: -56.540 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1324.291398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.291398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.521396 (E_RNA) where: Base-Base interactions energy: -985.723 where: short stacking energy: -349.195 Base-Backbone interact. energy: -3.127 local terms energy: -335.671202 where: bonds (distance) C4'-P energy: -70.046 bonds (distance) P-C4' energy: -59.113 flat angles C4'-P-C4' energy: -70.240 flat angles P-C4'-P energy: -51.235 tors. eta vs tors. theta energy: -85.036 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1256.300858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.300858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.856989 (E_RNA) where: Base-Base interactions energy: -909.921 where: short stacking energy: -360.971 Base-Backbone interact. energy: -1.521 local terms energy: -345.414958 where: bonds (distance) C4'-P energy: -64.062 bonds (distance) P-C4' energy: -68.576 flat angles C4'-P-C4' energy: -72.511 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -85.457 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1225.302562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.302562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.686853 (E_RNA) where: Base-Base interactions energy: -901.451 where: short stacking energy: -344.028 Base-Backbone interact. energy: 1.561 local terms energy: -325.796818 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -66.548 flat angles C4'-P-C4' energy: -68.551 flat angles P-C4'-P energy: -55.331 tors. eta vs tors. theta energy: -77.490 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: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1200.186392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.186392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.235253 (E_RNA) where: Base-Base interactions energy: -861.463 where: short stacking energy: -335.517 Base-Backbone interact. energy: -2.606 local terms energy: -337.165985 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -70.909 flat angles C4'-P-C4' energy: -73.110 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1143.924034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.924034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.224905 (E_RNA) where: Base-Base interactions energy: -863.089 where: short stacking energy: -331.181 Base-Backbone interact. energy: 1.140 local terms energy: -283.276209 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -64.059 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -75.739 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: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1131.681724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.681724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.453745 (E_RNA) where: Base-Base interactions energy: -836.313 where: short stacking energy: -320.520 Base-Backbone interact. energy: -1.710 local terms energy: -297.430180 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -58.753 flat angles C4'-P-C4' energy: -61.253 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -80.757 Dist. restrs. and SS energy: 3.772 (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: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1118.415165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.415165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.283196 (E_RNA) where: Base-Base interactions energy: -832.577 where: short stacking energy: -314.152 Base-Backbone interact. energy: 0.246 local terms energy: -286.952411 where: bonds (distance) C4'-P energy: -57.568 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -57.671 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -70.391 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: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1124.095748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.095748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.604664 (E_RNA) where: Base-Base interactions energy: -844.753 where: short stacking energy: -318.477 Base-Backbone interact. energy: -1.643 local terms energy: -279.208572 where: bonds (distance) C4'-P energy: -59.905 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -44.861 tors. eta vs tors. theta energy: -70.465 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: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1073.818563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.818563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.381606 (E_RNA) where: Base-Base interactions energy: -777.925 where: short stacking energy: -310.316 Base-Backbone interact. energy: 3.189 local terms energy: -300.645587 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -76.776 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -69.616 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: 216 Temperature: 1.350000 Total energy: -954.002926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.002926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.017854 (E_RNA) where: Base-Base interactions energy: -712.702 where: short stacking energy: -272.307 Base-Backbone interact. energy: 4.326 local terms energy: -256.642092 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -60.331 Dist. restrs. and SS energy: 11.015 (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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1329.473523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.473523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.832575 (E_RNA) where: Base-Base interactions energy: -977.205 where: short stacking energy: -349.521 Base-Backbone interact. energy: -1.841 local terms energy: -350.786605 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -85.885 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1253.959250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.959250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.015977 (E_RNA) where: Base-Base interactions energy: -911.218 where: short stacking energy: -359.079 Base-Backbone interact. energy: -2.301 local terms energy: -341.496865 where: bonds (distance) C4'-P energy: -70.607 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -77.802 flat angles P-C4'-P energy: -46.837 tors. eta vs tors. theta energy: -81.791 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: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1235.424815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.424815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.439609 (E_RNA) where: Base-Base interactions energy: -904.607 where: short stacking energy: -355.699 Base-Backbone interact. energy: 1.243 local terms energy: -333.075609 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -62.894 flat angles C4'-P-C4' energy: -78.970 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -88.166 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: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1202.473396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.473396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.061367 (E_RNA) where: Base-Base interactions energy: -892.076 where: short stacking energy: -333.681 Base-Backbone interact. energy: -4.242 local terms energy: -306.743356 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -72.477 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -83.613 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: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1175.894720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.894720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.738764 (E_RNA) where: Base-Base interactions energy: -861.922 where: short stacking energy: -323.630 Base-Backbone interact. energy: -2.986 local terms energy: -311.830279 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -62.994 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -80.977 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1172.807076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.807076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.584887 (E_RNA) where: Base-Base interactions energy: -863.840 where: short stacking energy: -330.727 Base-Backbone interact. energy: -2.932 local terms energy: -307.813143 where: bonds (distance) C4'-P energy: -54.549 bonds (distance) P-C4' energy: -69.516 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -45.815 tors. eta vs tors. theta energy: -77.521 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1114.030348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.030348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.431989 (E_RNA) where: Base-Base interactions energy: -836.856 where: short stacking energy: -310.026 Base-Backbone interact. energy: 2.976 local terms energy: -280.552162 where: bonds (distance) C4'-P energy: -57.773 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -67.350 flat angles P-C4'-P energy: -41.725 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1124.824377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.824377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.395615 (E_RNA) where: Base-Base interactions energy: -829.527 where: short stacking energy: -333.028 Base-Backbone interact. energy: 0.595 local terms energy: -298.463243 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -84.598 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1070.699071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.699071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.305954 (E_RNA) where: Base-Base interactions energy: -780.194 where: short stacking energy: -291.314 Base-Backbone interact. energy: 1.713 local terms energy: -294.825382 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -68.295 flat angles P-C4'-P energy: -40.850 tors. eta vs tors. theta energy: -70.018 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -974.067878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.067878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.170497 (E_RNA) where: Base-Base interactions energy: -735.548 where: short stacking energy: -287.226 Base-Backbone interact. energy: 1.971 local terms energy: -249.593702 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -58.911 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 9.103 (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: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1343.444556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.444556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.984800 (E_RNA) where: Base-Base interactions energy: -981.933 where: short stacking energy: -371.484 Base-Backbone interact. energy: -2.605 local terms energy: -359.446223 where: bonds (distance) C4'-P energy: -75.266 bonds (distance) P-C4' energy: -71.842 flat angles C4'-P-C4' energy: -69.557 flat angles P-C4'-P energy: -54.694 tors. eta vs tors. theta energy: -88.086 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1245.222880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.222880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.814770 (E_RNA) where: Base-Base interactions energy: -907.471 where: short stacking energy: -349.159 Base-Backbone interact. energy: -0.885 local terms energy: -337.458158 where: bonds (distance) C4'-P energy: -56.806 bonds (distance) P-C4' energy: -67.656 flat angles C4'-P-C4' energy: -79.890 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -80.489 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1215.633083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.633083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.177199 (E_RNA) where: Base-Base interactions energy: -873.171 where: short stacking energy: -338.141 Base-Backbone interact. energy: -1.798 local terms energy: -341.208490 where: bonds (distance) C4'-P energy: -69.448 bonds (distance) P-C4' energy: -70.081 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -49.104 tors. eta vs tors. theta energy: -82.457 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1214.769267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.769267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.987196 (E_RNA) where: Base-Base interactions energy: -908.037 where: short stacking energy: -351.612 Base-Backbone interact. energy: 0.584 local terms energy: -308.534768 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -57.676 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -43.936 tors. eta vs tors. theta energy: -81.926 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1156.815662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.962514 (E_RNA) where: Base-Base interactions energy: -855.993 where: short stacking energy: -331.632 Base-Backbone interact. energy: 2.273 local terms energy: -306.241975 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -59.980 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -47.007 tors. eta vs tors. theta energy: -82.020 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1162.388552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.388552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.286548 (E_RNA) where: Base-Base interactions energy: -864.637 where: short stacking energy: -323.246 Base-Backbone interact. energy: -2.724 local terms energy: -295.926049 where: bonds (distance) C4'-P energy: -55.566 bonds (distance) P-C4' energy: -62.357 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -73.255 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1140.658483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.658483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.779772 (E_RNA) where: Base-Base interactions energy: -841.158 where: short stacking energy: -318.351 Base-Backbone interact. energy: -1.260 local terms energy: -300.361870 where: bonds (distance) C4'-P energy: -51.716 bonds (distance) P-C4' energy: -58.461 flat angles C4'-P-C4' energy: -72.038 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -73.894 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: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1108.759439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.759439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.178889 (E_RNA) where: Base-Base interactions energy: -816.039 where: short stacking energy: -305.950 Base-Backbone interact. energy: 1.902 local terms energy: -296.041864 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -67.598 flat angles C4'-P-C4' energy: -58.544 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -75.746 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: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1055.720876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.720876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.758058 (E_RNA) where: Base-Base interactions energy: -772.806 where: short stacking energy: -290.424 Base-Backbone interact. energy: 1.894 local terms energy: -285.845608 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -64.513 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -68.778 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: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -949.307720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.307720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.735364 (E_RNA) where: Base-Base interactions energy: -711.306 where: short stacking energy: -259.806 Base-Backbone interact. energy: 1.471 local terms energy: -243.900232 where: bonds (distance) C4'-P energy: -55.658 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 4.428 (S_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: 219 Temperature: 0.900000 Total energy: -1342.585498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.585498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.897444 (E_RNA) where: Base-Base interactions energy: -985.844 where: short stacking energy: -361.839 Base-Backbone interact. energy: -2.498 local terms energy: -354.555767 where: bonds (distance) C4'-P energy: -75.513 bonds (distance) P-C4' energy: -71.405 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1221.592717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.592717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.191626 (E_RNA) where: Base-Base interactions energy: -883.518 where: short stacking energy: -344.343 Base-Backbone interact. energy: -1.114 local terms energy: -337.559577 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -78.425 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -83.509 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1232.444851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.444851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.708653 (E_RNA) where: Base-Base interactions energy: -912.713 where: short stacking energy: -354.686 Base-Backbone interact. energy: -2.734 local terms energy: -317.262100 where: bonds (distance) C4'-P energy: -55.156 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -70.506 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -83.272 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1203.936080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.936080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.629459 (E_RNA) where: Base-Base interactions energy: -879.798 where: short stacking energy: -332.833 Base-Backbone interact. energy: -1.844 local terms energy: -322.986796 where: bonds (distance) C4'-P energy: -66.724 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -73.793 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -80.555 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1176.369380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.369380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.958726 (E_RNA) where: Base-Base interactions energy: -860.613 where: short stacking energy: -330.076 Base-Backbone interact. energy: -0.676 local terms energy: -317.669501 where: bonds (distance) C4'-P energy: -61.055 bonds (distance) P-C4' energy: -69.459 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -79.794 Dist. restrs. and SS energy: 2.589 (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: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1147.761654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.761654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.482133 (E_RNA) where: Base-Base interactions energy: -843.724 where: short stacking energy: -315.593 Base-Backbone interact. energy: -1.983 local terms energy: -303.774540 where: bonds (distance) C4'-P energy: -52.449 bonds (distance) P-C4' energy: -69.263 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -45.497 tors. eta vs tors. theta energy: -70.584 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1117.739474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.739474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.695626 (E_RNA) where: Base-Base interactions energy: -823.261 where: short stacking energy: -303.436 Base-Backbone interact. energy: 5.865 local terms energy: -302.299480 where: bonds (distance) C4'-P energy: -62.756 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1100.221367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.221367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.525259 (E_RNA) where: Base-Base interactions energy: -800.727 where: short stacking energy: -291.260 Base-Backbone interact. energy: -1.817 local terms energy: -298.980569 where: bonds (distance) C4'-P energy: -61.715 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -69.259 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -66.543 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1074.164854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.164854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.388400 (E_RNA) where: Base-Base interactions energy: -792.219 where: short stacking energy: -297.783 Base-Backbone interact. energy: 7.555 local terms energy: -292.724519 where: bonds (distance) C4'-P energy: -63.616 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -38.233 tors. eta vs tors. theta energy: -71.760 Dist. restrs. and SS energy: 3.224 (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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -962.327435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.327435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.701982 (E_RNA) where: Base-Base interactions energy: -728.137 where: short stacking energy: -283.218 Base-Backbone interact. energy: 3.913 local terms energy: -251.477648 where: bonds (distance) C4'-P energy: -53.806 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 13.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1355.856795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.856795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.613963 (E_RNA) where: Base-Base interactions energy: -1006.408 where: short stacking energy: -382.464 Base-Backbone interact. energy: -3.439 local terms energy: -346.766302 where: bonds (distance) C4'-P energy: -73.314 bonds (distance) P-C4' energy: -66.845 flat angles C4'-P-C4' energy: -66.372 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -90.366 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: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1236.266014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.266014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.780563 (E_RNA) where: Base-Base interactions energy: -895.459 where: short stacking energy: -344.156 Base-Backbone interact. energy: -1.927 local terms energy: -340.394859 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -86.624 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1255.231581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.231581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.351155 (E_RNA) where: Base-Base interactions energy: -917.360 where: short stacking energy: -366.159 Base-Backbone interact. energy: -0.326 local terms energy: -338.664577 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -74.120 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -87.227 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: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1212.337826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.337826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.219809 (E_RNA) where: Base-Base interactions energy: -880.635 where: short stacking energy: -349.395 Base-Backbone interact. energy: -0.820 local terms energy: -331.764946 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -62.665 flat angles C4'-P-C4' energy: -71.051 flat angles P-C4'-P energy: -53.234 tors. eta vs tors. theta energy: -90.058 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: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1151.008754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.008754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.033948 (E_RNA) where: Base-Base interactions energy: -851.913 where: short stacking energy: -338.947 Base-Backbone interact. energy: 1.946 local terms energy: -305.066454 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -57.132 flat angles C4'-P-C4' energy: -68.016 flat angles P-C4'-P energy: -41.088 tors. eta vs tors. theta energy: -76.783 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1181.588404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.588404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.452141 (E_RNA) where: Base-Base interactions energy: -856.980 where: short stacking energy: -331.712 Base-Backbone interact. energy: -4.259 local terms energy: -321.212778 where: bonds (distance) C4'-P energy: -58.413 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -82.470 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1121.564926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.564926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.357180 (E_RNA) where: Base-Base interactions energy: -824.875 where: short stacking energy: -315.233 Base-Backbone interact. energy: -1.182 local terms energy: -299.300578 where: bonds (distance) C4'-P energy: -58.180 bonds (distance) P-C4' energy: -55.870 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1093.906589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.906589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.740166 (E_RNA) where: Base-Base interactions energy: -812.546 where: short stacking energy: -315.940 Base-Backbone interact. energy: -0.869 local terms energy: -281.325430 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -69.018 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1046.450241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.450241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.828412 (E_RNA) where: Base-Base interactions energy: -791.016 where: short stacking energy: -292.105 Base-Backbone interact. energy: 0.477 local terms energy: -257.289608 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -54.330 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -69.359 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: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -972.837422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.837422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.746828 (E_RNA) where: Base-Base interactions energy: -733.337 where: short stacking energy: -277.075 Base-Backbone interact. energy: -4.308 local terms energy: -248.102498 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -64.833 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 12.909 (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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1322.189324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.189324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.055611 (E_RNA) where: Base-Base interactions energy: -967.380 where: short stacking energy: -364.081 Base-Backbone interact. energy: 0.321 local terms energy: -355.997216 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -74.911 flat angles C4'-P-C4' energy: -83.390 flat angles P-C4'-P energy: -53.185 tors. eta vs tors. theta energy: -82.825 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1246.633240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.633240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.537735 (E_RNA) where: Base-Base interactions energy: -913.051 where: short stacking energy: -349.119 Base-Backbone interact. energy: -2.491 local terms energy: -331.995699 where: bonds (distance) C4'-P energy: -61.383 bonds (distance) P-C4' energy: -71.794 flat angles C4'-P-C4' energy: -71.322 flat angles P-C4'-P energy: -52.537 tors. eta vs tors. theta energy: -74.960 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: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1232.996974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.996974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.748366 (E_RNA) where: Base-Base interactions energy: -912.034 where: short stacking energy: -362.222 Base-Backbone interact. energy: -3.256 local terms energy: -318.458535 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -46.689 tors. eta vs tors. theta energy: -89.882 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: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1176.422096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.422096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.735158 (E_RNA) where: Base-Base interactions energy: -875.765 where: short stacking energy: -332.970 Base-Backbone interact. energy: -1.976 local terms energy: -300.994286 where: bonds (distance) C4'-P energy: -64.031 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -81.114 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1163.038400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.038400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.032343 (E_RNA) where: Base-Base interactions energy: -848.964 where: short stacking energy: -330.803 Base-Backbone interact. energy: -3.607 local terms energy: -311.462177 where: bonds (distance) C4'-P energy: -52.579 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -71.013 flat angles P-C4'-P energy: -53.723 tors. eta vs tors. theta energy: -81.164 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1161.076900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.076900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.079677 (E_RNA) where: Base-Base interactions energy: -842.448 where: short stacking energy: -326.130 Base-Backbone interact. energy: -1.205 local terms energy: -318.426692 where: bonds (distance) C4'-P energy: -62.394 bonds (distance) P-C4' energy: -66.979 flat angles C4'-P-C4' energy: -60.385 flat angles P-C4'-P energy: -47.868 tors. eta vs tors. theta energy: -80.800 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: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1139.153272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.153272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.892067 (E_RNA) where: Base-Base interactions energy: -837.458 where: short stacking energy: -319.882 Base-Backbone interact. energy: 1.973 local terms energy: -304.407020 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -70.990 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -78.580 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1089.171198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.171198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.263096 (E_RNA) where: Base-Base interactions energy: -802.982 where: short stacking energy: -301.501 Base-Backbone interact. energy: 1.081 local terms energy: -288.362275 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -61.255 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -77.947 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: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1035.526927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.526927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.719335 (E_RNA) where: Base-Base interactions energy: -765.136 where: short stacking energy: -291.730 Base-Backbone interact. energy: -2.425 local terms energy: -269.158807 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -69.136 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -63.040 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -997.246451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.246451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.347068 (E_RNA) where: Base-Base interactions energy: -750.048 where: short stacking energy: -287.235 Base-Backbone interact. energy: -2.829 local terms energy: -249.469959 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1311.356996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.356996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.056267 (E_RNA) where: Base-Base interactions energy: -973.166 where: short stacking energy: -358.721 Base-Backbone interact. energy: 0.334 local terms energy: -339.224367 where: bonds (distance) C4'-P energy: -65.355 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -82.533 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1262.270882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.270882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.620597 (E_RNA) where: Base-Base interactions energy: -937.595 where: short stacking energy: -346.451 Base-Backbone interact. energy: -3.409 local terms energy: -321.615738 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -74.130 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -75.217 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: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1239.887324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.887324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.672747 (E_RNA) where: Base-Base interactions energy: -911.096 where: short stacking energy: -366.512 Base-Backbone interact. energy: -3.334 local terms energy: -326.242547 where: bonds (distance) C4'-P energy: -64.272 bonds (distance) P-C4' energy: -70.927 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -43.594 tors. eta vs tors. theta energy: -81.746 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1178.272399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.272399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.450614 (E_RNA) where: Base-Base interactions energy: -876.437 where: short stacking energy: -333.054 Base-Backbone interact. energy: -4.367 local terms energy: -300.646364 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -45.275 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1170.453083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.453083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.085446 (E_RNA) where: Base-Base interactions energy: -866.939 where: short stacking energy: -321.238 Base-Backbone interact. energy: -2.457 local terms energy: -301.688997 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -60.220 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -74.566 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1149.857875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.857875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.616430 (E_RNA) where: Base-Base interactions energy: -837.690 where: short stacking energy: -333.377 Base-Backbone interact. energy: -2.582 local terms energy: -311.344656 where: bonds (distance) C4'-P energy: -67.392 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -68.827 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1136.458664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.458664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.245161 (E_RNA) where: Base-Base interactions energy: -825.087 where: short stacking energy: -317.229 Base-Backbone interact. energy: 0.755 local terms energy: -313.912977 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -69.201 flat angles C4'-P-C4' energy: -63.506 flat angles P-C4'-P energy: -45.131 tors. eta vs tors. theta energy: -79.272 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1101.112849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.112849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.629064 (E_RNA) where: Base-Base interactions energy: -822.217 where: short stacking energy: -298.436 Base-Backbone interact. energy: 5.093 local terms energy: -284.504752 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -58.079 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -68.144 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1047.596532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.596532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.505489 (E_RNA) where: Base-Base interactions energy: -776.885 where: short stacking energy: -291.633 Base-Backbone interact. energy: -0.469 local terms energy: -272.152205 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -58.342 flat angles C4'-P-C4' energy: -65.786 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -66.551 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: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -959.930151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.930151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.285367 (E_RNA) where: Base-Base interactions energy: -707.105 where: short stacking energy: -270.879 Base-Backbone interact. energy: 0.068 local terms energy: -258.248579 where: bonds (distance) C4'-P energy: -45.756 bonds (distance) P-C4' energy: -53.397 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1339.306934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.306934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.490275 (E_RNA) where: Base-Base interactions energy: -992.428 where: short stacking energy: -360.458 Base-Backbone interact. energy: -2.585 local terms energy: -344.476921 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -67.963 flat angles C4'-P-C4' energy: -76.303 flat angles P-C4'-P energy: -48.822 tors. eta vs tors. theta energy: -89.220 Dist. restrs. and SS energy: 0.183 (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: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1262.235959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.235959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.367539 (E_RNA) where: Base-Base interactions energy: -920.903 where: short stacking energy: -363.444 Base-Backbone interact. energy: 0.671 local terms energy: -343.135585 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -66.458 flat angles C4'-P-C4' energy: -79.661 flat angles P-C4'-P energy: -47.042 tors. eta vs tors. theta energy: -90.975 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: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1240.274173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.274173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.608022 (E_RNA) where: Base-Base interactions energy: -902.943 where: short stacking energy: -339.437 Base-Backbone interact. energy: 1.941 local terms energy: -339.606068 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -67.940 flat angles C4'-P-C4' energy: -73.034 flat angles P-C4'-P energy: -56.235 tors. eta vs tors. theta energy: -81.528 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1183.877223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.877223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.235786 (E_RNA) where: Base-Base interactions energy: -854.595 where: short stacking energy: -325.547 Base-Backbone interact. energy: -1.739 local terms energy: -327.901415 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -71.496 flat angles C4'-P-C4' energy: -75.632 flat angles P-C4'-P energy: -48.333 tors. eta vs tors. theta energy: -79.503 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1158.801273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.801273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.862134 (E_RNA) where: Base-Base interactions energy: -834.926 where: short stacking energy: -322.261 Base-Backbone interact. energy: -0.078 local terms energy: -325.858956 where: bonds (distance) C4'-P energy: -68.708 bonds (distance) P-C4' energy: -65.651 flat angles C4'-P-C4' energy: -67.634 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -75.246 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: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1158.185318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.185318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.034500 (E_RNA) where: Base-Base interactions energy: -850.939 where: short stacking energy: -324.057 Base-Backbone interact. energy: -1.035 local terms energy: -307.060644 where: bonds (distance) C4'-P energy: -64.851 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -66.119 flat angles P-C4'-P energy: -40.811 tors. eta vs tors. theta energy: -81.067 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1133.418106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.418106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.397920 (E_RNA) where: Base-Base interactions energy: -854.182 where: short stacking energy: -327.339 Base-Backbone interact. energy: -0.813 local terms energy: -280.403310 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -71.393 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1132.480025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.480025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.665285 (E_RNA) where: Base-Base interactions energy: -826.181 where: short stacking energy: -325.734 Base-Backbone interact. energy: 2.821 local terms energy: -310.304958 where: bonds (distance) C4'-P energy: -62.963 bonds (distance) P-C4' energy: -61.350 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -41.444 tors. eta vs tors. theta energy: -74.956 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1039.823663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.823663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.034389 (E_RNA) where: Base-Base interactions energy: -770.761 where: short stacking energy: -289.310 Base-Backbone interact. energy: -2.599 local terms energy: -269.673944 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -62.763 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -949.927321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.927321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.378229 (E_RNA) where: Base-Base interactions energy: -720.369 where: short stacking energy: -258.948 Base-Backbone interact. energy: 0.532 local terms energy: -235.541187 where: bonds (distance) C4'-P energy: -57.107 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1320.873019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.873019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.086683 (E_RNA) where: Base-Base interactions energy: -994.968 where: short stacking energy: -371.528 Base-Backbone interact. energy: -2.410 local terms energy: -323.708914 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -67.763 flat angles C4'-P-C4' energy: -69.237 flat angles P-C4'-P energy: -48.639 tors. eta vs tors. theta energy: -86.156 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1298.679499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.679499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.901778 (E_RNA) where: Base-Base interactions energy: -949.282 where: short stacking energy: -378.170 Base-Backbone interact. energy: 1.785 local terms energy: -352.405391 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -69.734 flat angles C4'-P-C4' energy: -82.336 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -92.017 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1232.273112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.273112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.609838 (E_RNA) where: Base-Base interactions energy: -899.280 where: short stacking energy: -338.934 Base-Backbone interact. energy: -1.887 local terms energy: -332.442982 where: bonds (distance) C4'-P energy: -66.941 bonds (distance) P-C4' energy: -61.992 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -46.294 tors. eta vs tors. theta energy: -82.418 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: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1177.617880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.617880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.290985 (E_RNA) where: Base-Base interactions energy: -856.608 where: short stacking energy: -327.786 Base-Backbone interact. energy: -2.776 local terms energy: -318.907019 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -69.964 flat angles P-C4'-P energy: -48.902 tors. eta vs tors. theta energy: -82.054 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: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1181.393841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.393841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.016210 (E_RNA) where: Base-Base interactions energy: -857.416 where: short stacking energy: -329.071 Base-Backbone interact. energy: -3.521 local terms energy: -321.078320 where: bonds (distance) C4'-P energy: -63.834 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -81.991 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: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1142.797658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.797658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.905412 (E_RNA) where: Base-Base interactions energy: -834.938 where: short stacking energy: -319.000 Base-Backbone interact. energy: -2.751 local terms energy: -307.216663 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -79.803 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: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1105.039097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.039097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.744356 (E_RNA) where: Base-Base interactions energy: -820.450 where: short stacking energy: -305.972 Base-Backbone interact. energy: 0.586 local terms energy: -286.880088 where: bonds (distance) C4'-P energy: -56.093 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -76.148 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1112.382006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.382006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.454139 (E_RNA) where: Base-Base interactions energy: -844.887 where: short stacking energy: -314.404 Base-Backbone interact. energy: 2.752 local terms energy: -271.318837 where: bonds (distance) C4'-P energy: -52.186 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -67.238 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -989.144913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.144913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.305807 (E_RNA) where: Base-Base interactions energy: -736.725 where: short stacking energy: -268.154 Base-Backbone interact. energy: 0.354 local terms energy: -257.933983 where: bonds (distance) C4'-P energy: -38.809 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -57.311 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 5.161 (S_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: 224 Temperature: 1.350000 Total energy: -1039.194882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.194882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.044010 (E_RNA) where: Base-Base interactions energy: -776.163 where: short stacking energy: -304.228 Base-Backbone interact. energy: 3.001 local terms energy: -266.882320 where: bonds (distance) C4'-P energy: -50.867 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -78.062 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1336.458798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.458798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.880112 (E_RNA) where: Base-Base interactions energy: -992.819 where: short stacking energy: -361.987 Base-Backbone interact. energy: -2.240 local terms energy: -341.821739 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -72.405 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -52.290 tors. eta vs tors. theta energy: -85.354 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1259.415933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.415933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.647253 (E_RNA) where: Base-Base interactions energy: -899.531 where: short stacking energy: -350.516 Base-Backbone interact. energy: -1.654 local terms energy: -359.461689 where: bonds (distance) C4'-P energy: -67.653 bonds (distance) P-C4' energy: -71.967 flat angles C4'-P-C4' energy: -73.788 flat angles P-C4'-P energy: -57.670 tors. eta vs tors. theta energy: -88.384 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: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1242.911382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.911382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.605435 (E_RNA) where: Base-Base interactions energy: -895.721 where: short stacking energy: -338.388 Base-Backbone interact. energy: -1.294 local terms energy: -346.590376 where: bonds (distance) C4'-P energy: -68.967 bonds (distance) P-C4' energy: -69.455 flat angles C4'-P-C4' energy: -69.402 flat angles P-C4'-P energy: -52.982 tors. eta vs tors. theta energy: -85.785 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1209.139898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.139898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.688729 (E_RNA) where: Base-Base interactions energy: -873.566 where: short stacking energy: -344.863 Base-Backbone interact. energy: -0.664 local terms energy: -335.459486 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -74.272 flat angles P-C4'-P energy: -54.829 tors. eta vs tors. theta energy: -86.343 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1164.590756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.590756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.390569 (E_RNA) where: Base-Base interactions energy: -863.539 where: short stacking energy: -332.363 Base-Backbone interact. energy: -0.028 local terms energy: -301.823091 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -46.257 tors. eta vs tors. theta energy: -79.051 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1155.586176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.586176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.830521 (E_RNA) where: Base-Base interactions energy: -843.242 where: short stacking energy: -329.422 Base-Backbone interact. energy: 0.764 local terms energy: -315.353385 where: bonds (distance) C4'-P energy: -61.534 bonds (distance) P-C4' energy: -67.229 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: 2.244 (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: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1105.715994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.715994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.277950 (E_RNA) where: Base-Base interactions energy: -812.649 where: short stacking energy: -306.476 Base-Backbone interact. energy: -2.838 local terms energy: -291.791332 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -75.126 flat angles P-C4'-P energy: -43.057 tors. eta vs tors. theta energy: -72.194 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1100.299452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.299452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.807801 (E_RNA) where: Base-Base interactions energy: -815.815 where: short stacking energy: -309.208 Base-Backbone interact. energy: 7.463 local terms energy: -293.456488 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -50.614 tors. eta vs tors. theta energy: -70.611 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: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1032.003554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.003554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.489507 (E_RNA) where: Base-Base interactions energy: -766.925 where: short stacking energy: -287.529 Base-Backbone interact. energy: -3.740 local terms energy: -268.824547 where: bonds (distance) C4'-P energy: -61.693 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -42.098 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1044.958006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.958006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.856403 (E_RNA) where: Base-Base interactions energy: -783.454 where: short stacking energy: -301.626 Base-Backbone interact. energy: 2.378 local terms energy: -265.780211 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -74.152 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1329.965238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.965238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.684806 (E_RNA) where: Base-Base interactions energy: -992.127 where: short stacking energy: -368.240 Base-Backbone interact. energy: 0.695 local terms energy: -339.252723 where: bonds (distance) C4'-P energy: -66.616 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -75.312 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -86.592 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1268.361833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.361833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.902660 (E_RNA) where: Base-Base interactions energy: -919.569 where: short stacking energy: -353.000 Base-Backbone interact. energy: -3.856 local terms energy: -345.477031 where: bonds (distance) C4'-P energy: -66.998 bonds (distance) P-C4' energy: -64.716 flat angles C4'-P-C4' energy: -79.338 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -91.951 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1226.972289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.972289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.355552 (E_RNA) where: Base-Base interactions energy: -904.872 where: short stacking energy: -346.451 Base-Backbone interact. energy: -1.889 local terms energy: -320.595215 where: bonds (distance) C4'-P energy: -66.905 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -68.563 flat angles P-C4'-P energy: -41.244 tors. eta vs tors. theta energy: -85.811 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1214.265757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.265757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.922263 (E_RNA) where: Base-Base interactions energy: -895.751 where: short stacking energy: -347.643 Base-Backbone interact. energy: -2.122 local terms energy: -317.049391 where: bonds (distance) C4'-P energy: -55.916 bonds (distance) P-C4' energy: -70.317 flat angles C4'-P-C4' energy: -69.191 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -81.434 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1183.593853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1183.593853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.553799 (E_RNA) where: Base-Base interactions energy: -863.356 where: short stacking energy: -336.043 Base-Backbone interact. energy: -0.684 local terms energy: -320.514418 where: bonds (distance) C4'-P energy: -67.451 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -69.433 flat angles P-C4'-P energy: -47.578 tors. eta vs tors. theta energy: -82.844 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1147.649391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.649391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.609544 (E_RNA) where: Base-Base interactions energy: -858.487 where: short stacking energy: -329.920 Base-Backbone interact. energy: -3.086 local terms energy: -288.036424 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -67.931 flat angles P-C4'-P energy: -40.634 tors. eta vs tors. theta energy: -79.656 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: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1135.693434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.693434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.870600 (E_RNA) where: Base-Base interactions energy: -863.029 where: short stacking energy: -322.071 Base-Backbone interact. energy: 9.193 local terms energy: -283.034597 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -65.275 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -78.293 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: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1069.827880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.827880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.335668 (E_RNA) where: Base-Base interactions energy: -755.857 where: short stacking energy: -286.356 Base-Backbone interact. energy: 5.306 local terms energy: -321.784058 where: bonds (distance) C4'-P energy: -69.630 bonds (distance) P-C4' energy: -64.003 flat angles C4'-P-C4' energy: -67.541 flat angles P-C4'-P energy: -43.709 tors. eta vs tors. theta energy: -76.901 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1060.079116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.079116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.205353 (E_RNA) where: Base-Base interactions energy: -793.419 where: short stacking energy: -283.952 Base-Backbone interact. energy: 5.039 local terms energy: -272.825327 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -61.165 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -60.353 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -968.038413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.038413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.811815 (E_RNA) where: Base-Base interactions energy: -713.227 where: short stacking energy: -266.945 Base-Backbone interact. energy: 1.618 local terms energy: -263.202923 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -64.327 flat angles C4'-P-C4' energy: -61.486 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 6.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1319.597800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.597800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.104919 (E_RNA) where: Base-Base interactions energy: -971.415 where: short stacking energy: -364.340 Base-Backbone interact. energy: -4.264 local terms energy: -344.425281 where: bonds (distance) C4'-P energy: -64.993 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -76.228 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -85.646 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1266.631828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.631828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.710391 (E_RNA) where: Base-Base interactions energy: -915.284 where: short stacking energy: -361.141 Base-Backbone interact. energy: -3.058 local terms energy: -349.367670 where: bonds (distance) C4'-P energy: -64.551 bonds (distance) P-C4' energy: -71.709 flat angles C4'-P-C4' energy: -78.626 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -87.840 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: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1214.472018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.472018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.245137 (E_RNA) where: Base-Base interactions energy: -903.474 where: short stacking energy: -351.548 Base-Backbone interact. energy: -0.428 local terms energy: -311.343268 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -68.342 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -77.923 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1220.299421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.299421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.251750 (E_RNA) where: Base-Base interactions energy: -887.842 where: short stacking energy: -346.868 Base-Backbone interact. energy: -3.244 local terms energy: -330.165144 where: bonds (distance) C4'-P energy: -72.604 bonds (distance) P-C4' energy: -58.191 flat angles C4'-P-C4' energy: -68.813 flat angles P-C4'-P energy: -40.140 tors. eta vs tors. theta energy: -90.417 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: 227 Temperature: 1.100000 Total energy: -1165.208053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.208053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.218498 (E_RNA) where: Base-Base interactions energy: -841.156 where: short stacking energy: -334.096 Base-Backbone interact. energy: -1.584 local terms energy: -323.478533 where: bonds (distance) C4'-P energy: -61.950 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -89.566 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: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1138.285154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.285154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.104609 (E_RNA) where: Base-Base interactions energy: -836.305 where: short stacking energy: -319.164 Base-Backbone interact. energy: 7.771 local terms energy: -310.570331 where: bonds (distance) C4'-P energy: -65.135 bonds (distance) P-C4' energy: -70.642 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -40.103 tors. eta vs tors. theta energy: -75.621 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1126.076929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.076929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.345474 (E_RNA) where: Base-Base interactions energy: -834.010 where: short stacking energy: -312.630 Base-Backbone interact. energy: 1.868 local terms energy: -295.203501 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -70.770 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -76.711 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: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1097.709804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.709804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.145146 (E_RNA) where: Base-Base interactions energy: -824.661 where: short stacking energy: -311.935 Base-Backbone interact. energy: 0.829 local terms energy: -276.313261 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -56.673 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1060.747709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.747709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.093724 (E_RNA) where: Base-Base interactions energy: -792.330 where: short stacking energy: -314.010 Base-Backbone interact. energy: -2.503 local terms energy: -267.260779 where: bonds (distance) C4'-P energy: -58.327 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -69.519 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -979.683251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.683251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.648785 (E_RNA) where: Base-Base interactions energy: -722.420 where: short stacking energy: -273.710 Base-Backbone interact. energy: 0.633 local terms energy: -263.861688 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -58.873 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -63.348 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1327.125564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.125564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.403938 (E_RNA) where: Base-Base interactions energy: -978.038 where: short stacking energy: -360.050 Base-Backbone interact. energy: -1.879 local terms energy: -347.487172 where: bonds (distance) C4'-P energy: -62.923 bonds (distance) P-C4' energy: -68.361 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -54.857 tors. eta vs tors. theta energy: -87.177 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1257.230014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.230014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.955895 (E_RNA) where: Base-Base interactions energy: -913.618 where: short stacking energy: -355.790 Base-Backbone interact. energy: -4.117 local terms energy: -340.220974 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -69.335 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -77.200 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1224.094012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.094012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.905244 (E_RNA) where: Base-Base interactions energy: -902.486 where: short stacking energy: -342.117 Base-Backbone interact. energy: -0.322 local terms energy: -322.097265 where: bonds (distance) C4'-P energy: -63.378 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -52.867 tors. eta vs tors. theta energy: -79.277 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1247.695698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.695698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.188334 (E_RNA) where: Base-Base interactions energy: -909.720 where: short stacking energy: -352.770 Base-Backbone interact. energy: -0.692 local terms energy: -338.776711 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -63.274 flat angles C4'-P-C4' energy: -71.626 flat angles P-C4'-P energy: -47.708 tors. eta vs tors. theta energy: -94.788 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: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1174.043144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.043144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.035380 (E_RNA) where: Base-Base interactions energy: -860.574 where: short stacking energy: -332.845 Base-Backbone interact. energy: 0.026 local terms energy: -314.487657 where: bonds (distance) C4'-P energy: -59.335 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -75.174 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -82.299 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: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1136.612784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.612784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.501492 (E_RNA) where: Base-Base interactions energy: -838.487 where: short stacking energy: -311.601 Base-Backbone interact. energy: -1.214 local terms energy: -297.800366 where: bonds (distance) C4'-P energy: -50.518 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -71.236 flat angles P-C4'-P energy: -48.402 tors. eta vs tors. theta energy: -79.152 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1130.971588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.971588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.835664 (E_RNA) where: Base-Base interactions energy: -829.074 where: short stacking energy: -321.813 Base-Backbone interact. energy: -2.248 local terms energy: -301.513600 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -81.074 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1083.912371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.912371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.719003 (E_RNA) where: Base-Base interactions energy: -791.236 where: short stacking energy: -293.980 Base-Backbone interact. energy: -0.937 local terms energy: -294.546517 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -46.283 tors. eta vs tors. theta energy: -72.943 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1095.263403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.263403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.719636 (E_RNA) where: Base-Base interactions energy: -806.775 where: short stacking energy: -308.611 Base-Backbone interact. energy: -0.665 local terms energy: -289.279020 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -59.918 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -80.046 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: 228 Temperature: 1.350000 Total energy: -965.919199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.919199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.865252 (E_RNA) where: Base-Base interactions energy: -721.327 where: short stacking energy: -283.200 Base-Backbone interact. energy: 1.216 local terms energy: -255.753610 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -40.766 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: 9.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1333.864025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.864025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.085138 (E_RNA) where: Base-Base interactions energy: -994.239 where: short stacking energy: -381.087 Base-Backbone interact. energy: 0.385 local terms energy: -340.231417 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -65.400 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -58.187 tors. eta vs tors. theta energy: -86.512 Dist. restrs. and SS energy: 0.221 (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: 229 Temperature: 0.950000 Total energy: -1271.084078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.084078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.331560 (E_RNA) where: Base-Base interactions energy: -916.726 where: short stacking energy: -370.039 Base-Backbone interact. energy: -2.955 local terms energy: -352.650039 where: bonds (distance) C4'-P energy: -68.603 bonds (distance) P-C4' energy: -63.048 flat angles C4'-P-C4' energy: -76.388 flat angles P-C4'-P energy: -51.803 tors. eta vs tors. theta energy: -92.807 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: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1232.255032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.255032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.645198 (E_RNA) where: Base-Base interactions energy: -894.272 where: short stacking energy: -331.700 Base-Backbone interact. energy: 1.111 local terms energy: -339.483532 where: bonds (distance) C4'-P energy: -71.112 bonds (distance) P-C4' energy: -66.036 flat angles C4'-P-C4' energy: -69.303 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -79.213 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: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1224.211231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.211231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.660849 (E_RNA) where: Base-Base interactions energy: -901.848 where: short stacking energy: -347.245 Base-Backbone interact. energy: -1.130 local terms energy: -321.682514 where: bonds (distance) C4'-P energy: -55.469 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -87.508 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: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1201.366259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.366259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.700352 (E_RNA) where: Base-Base interactions energy: -883.539 where: short stacking energy: -334.750 Base-Backbone interact. energy: 0.965 local terms energy: -319.126411 where: bonds (distance) C4'-P energy: -66.684 bonds (distance) P-C4' energy: -67.680 flat angles C4'-P-C4' energy: -67.162 flat angles P-C4'-P energy: -44.403 tors. eta vs tors. theta energy: -73.198 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: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1132.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.878717 (E_RNA) where: Base-Base interactions energy: -836.302 where: short stacking energy: -329.236 Base-Backbone interact. energy: -0.508 local terms energy: -299.068566 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -57.682 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -78.262 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1122.615149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.615149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.184172 (E_RNA) where: Base-Base interactions energy: -814.365 where: short stacking energy: -305.443 Base-Backbone interact. energy: 0.626 local terms energy: -310.444494 where: bonds (distance) C4'-P energy: -66.592 bonds (distance) P-C4' energy: -64.108 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -40.489 tors. eta vs tors. theta energy: -75.161 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1079.753133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.753133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.081444 (E_RNA) where: Base-Base interactions energy: -802.122 where: short stacking energy: -296.226 Base-Backbone interact. energy: -0.947 local terms energy: -278.012750 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -60.966 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -66.585 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: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1051.973714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.973714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.129522 (E_RNA) where: Base-Base interactions energy: -788.117 where: short stacking energy: -296.077 Base-Backbone interact. energy: -2.141 local terms energy: -271.871720 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -54.993 flat angles C4'-P-C4' energy: -56.919 flat angles P-C4'-P energy: -45.859 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -962.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.618352 (E_RNA) where: Base-Base interactions energy: -729.939 where: short stacking energy: -297.249 Base-Backbone interact. energy: 2.509 local terms energy: -245.188485 where: bonds (distance) C4'-P energy: -60.899 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1316.109416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.109416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.541281 (E_RNA) where: Base-Base interactions energy: -969.820 where: short stacking energy: -360.600 Base-Backbone interact. energy: -4.389 local terms energy: -342.332991 where: bonds (distance) C4'-P energy: -61.860 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -68.496 flat angles P-C4'-P energy: -56.002 tors. eta vs tors. theta energy: -85.020 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1264.608817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.608817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.252380 (E_RNA) where: Base-Base interactions energy: -925.575 where: short stacking energy: -366.003 Base-Backbone interact. energy: -2.689 local terms energy: -336.988570 where: bonds (distance) C4'-P energy: -50.419 bonds (distance) P-C4' energy: -69.009 flat angles C4'-P-C4' energy: -73.912 flat angles P-C4'-P energy: -49.190 tors. eta vs tors. theta energy: -94.458 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: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1245.362623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.362623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.894807 (E_RNA) where: Base-Base interactions energy: -912.100 where: short stacking energy: -357.933 Base-Backbone interact. energy: -0.588 local terms energy: -333.207111 where: bonds (distance) C4'-P energy: -61.537 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -78.509 flat angles P-C4'-P energy: -48.718 tors. eta vs tors. theta energy: -80.216 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: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1212.351270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.351270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.145775 (E_RNA) where: Base-Base interactions energy: -884.530 where: short stacking energy: -325.522 Base-Backbone interact. energy: 2.046 local terms energy: -330.661743 where: bonds (distance) C4'-P energy: -62.433 bonds (distance) P-C4' energy: -69.645 flat angles C4'-P-C4' energy: -78.355 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -81.174 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1173.129601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.129601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.839569 (E_RNA) where: Base-Base interactions energy: -874.880 where: short stacking energy: -337.593 Base-Backbone interact. energy: -1.424 local terms energy: -297.535297 where: bonds (distance) C4'-P energy: -60.630 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -66.570 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -78.385 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: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1151.641820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.641820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.983289 (E_RNA) where: Base-Base interactions energy: -864.349 where: short stacking energy: -326.510 Base-Backbone interact. energy: -0.701 local terms energy: -288.933036 where: bonds (distance) C4'-P energy: -54.017 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -51.920 tors. eta vs tors. theta energy: -74.514 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1112.452450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.452450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.215705 (E_RNA) where: Base-Base interactions energy: -816.796 where: short stacking energy: -311.731 Base-Backbone interact. energy: 0.604 local terms energy: -297.022835 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -78.225 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: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1097.770914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.770914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.382395 (E_RNA) where: Base-Base interactions energy: -828.180 where: short stacking energy: -301.350 Base-Backbone interact. energy: -1.725 local terms energy: -268.476997 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -72.847 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: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1045.800843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.800843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.020144 (E_RNA) where: Base-Base interactions energy: -751.500 where: short stacking energy: -285.084 Base-Backbone interact. energy: -2.427 local terms energy: -296.092814 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -57.469 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -77.741 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -984.635236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.635236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.205235 (E_RNA) where: Base-Base interactions energy: -722.051 where: short stacking energy: -287.407 Base-Backbone interact. energy: 0.175 local terms energy: -271.328888 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -41.332 tors. eta vs tors. theta energy: -63.529 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1310.366224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.366224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.931303 (E_RNA) where: Base-Base interactions energy: -970.522 where: short stacking energy: -356.489 Base-Backbone interact. energy: -3.301 local terms energy: -337.108192 where: bonds (distance) C4'-P energy: -61.457 bonds (distance) P-C4' energy: -72.550 flat angles C4'-P-C4' energy: -70.537 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -83.390 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1250.536469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.536469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.092064 (E_RNA) where: Base-Base interactions energy: -911.268 where: short stacking energy: -362.617 Base-Backbone interact. energy: -1.567 local terms energy: -339.256626 where: bonds (distance) C4'-P energy: -65.639 bonds (distance) P-C4' energy: -73.728 flat angles C4'-P-C4' energy: -70.983 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -85.758 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: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1249.971377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.971377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.751055 (E_RNA) where: Base-Base interactions energy: -909.311 where: short stacking energy: -362.254 Base-Backbone interact. energy: -2.298 local terms energy: -339.142575 where: bonds (distance) C4'-P energy: -65.209 bonds (distance) P-C4' energy: -63.198 flat angles C4'-P-C4' energy: -72.898 flat angles P-C4'-P energy: -45.669 tors. eta vs tors. theta energy: -92.169 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1202.819286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.819286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.630072 (E_RNA) where: Base-Base interactions energy: -876.991 where: short stacking energy: -331.586 Base-Backbone interact. energy: 4.819 local terms energy: -331.458199 where: bonds (distance) C4'-P energy: -73.360 bonds (distance) P-C4' energy: -57.103 flat angles C4'-P-C4' energy: -74.374 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -83.040 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: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1179.527618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.527618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.594049 (E_RNA) where: Base-Base interactions energy: -862.080 where: short stacking energy: -328.658 Base-Backbone interact. energy: -1.220 local terms energy: -317.294299 where: bonds (distance) C4'-P energy: -63.922 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -46.633 tors. eta vs tors. theta energy: -76.415 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: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1137.007441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.007441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.641404 (E_RNA) where: Base-Base interactions energy: -834.561 where: short stacking energy: -304.094 Base-Backbone interact. energy: -0.830 local terms energy: -303.249918 where: bonds (distance) C4'-P energy: -62.126 bonds (distance) P-C4' energy: -65.106 flat angles C4'-P-C4' energy: -68.577 flat angles P-C4'-P energy: -35.831 tors. eta vs tors. theta energy: -71.609 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1116.876961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.876961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.646142 (E_RNA) where: Base-Base interactions energy: -816.233 where: short stacking energy: -312.701 Base-Backbone interact. energy: 0.081 local terms energy: -301.494506 where: bonds (distance) C4'-P energy: -64.669 bonds (distance) P-C4' energy: -59.146 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -79.204 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1091.993155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.993155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.807690 (E_RNA) where: Base-Base interactions energy: -792.920 where: short stacking energy: -296.002 Base-Backbone interact. energy: -0.052 local terms energy: -300.835270 where: bonds (distance) C4'-P energy: -53.005 bonds (distance) P-C4' energy: -64.548 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -70.877 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: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1072.182236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.182236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.050605 (E_RNA) where: Base-Base interactions energy: -802.791 where: short stacking energy: -294.899 Base-Backbone interact. energy: -2.774 local terms energy: -267.486368 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -71.471 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -937.072088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.072088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.793366 (E_RNA) where: Base-Base interactions energy: -692.681 where: short stacking energy: -264.061 Base-Backbone interact. energy: -0.917 local terms energy: -254.195229 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -48.873 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)