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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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/sucD_NC-22bb9044/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sucD_NC-22bb9044/inputs/seq.fa: 1 curr_seq: _AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCGAUCGUAAUGAUCGGUGAGAUCGGCGGUAGCGCUGAAGAAGAAGCGGCAGCGUACAUCAAAGAGCAUGUUACCAAGCCAGUUGUGGGUUACAUCGCUGGUGUGACUGCGCCGAAAGGCA 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 122 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: 615 n_atoms_counter: 615 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..(((((.....)))))......((((((....)))))).......(((....)))..........(((.(((((...((((((.(((.....))).))))))))))))))(((....)))._ nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 12 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 28, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 27, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 26, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 25, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 24, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 23, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 48, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 47, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 46, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 87, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 86, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 85, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 85, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 83, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 97 nucl1: 82, chain1: 0, <---> nucl2: 98, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 98 nucl1: 81, chain1: 0, <---> nucl2: 99, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 99 nucl1: 80, chain1: 0, <---> nucl2: 100, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 100 nucl1: 79, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 78, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 74, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 73, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 72, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 71, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 70, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 68, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 67, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 66, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 113, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 112, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 111, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 120 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 122.000000 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: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -489.739793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.739793 (E_RNA) where: Base-Base interactions energy: -14.713 where: short stacking energy: -14.713 Base-Backbone interact. energy: -0.000 local terms energy: -475.026718 where: bonds (distance) C4'-P energy: -118.533 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -89.575 flat angles P-C4'-P energy: -102.465 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -640.728540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.728540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.728540 (E_RNA) where: Base-Base interactions energy: -306.652 where: short stacking energy: -300.512 Base-Backbone interact. energy: -0.066 local terms energy: -334.010078 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -72.508 flat angles C4'-P-C4' energy: -76.088 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -630.112094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.112094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.112094 (E_RNA) where: Base-Base interactions energy: -274.943 where: short stacking energy: -269.526 Base-Backbone interact. energy: -1.026 local terms energy: -354.143229 where: bonds (distance) C4'-P energy: -66.454 bonds (distance) P-C4' energy: -78.700 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -66.900 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -585.457222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.457222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457222 (E_RNA) where: Base-Base interactions energy: -275.941 where: short stacking energy: -227.272 Base-Backbone interact. energy: -3.071 local terms energy: -306.445564 where: bonds (distance) C4'-P energy: -73.652 bonds (distance) P-C4' energy: -72.507 flat angles C4'-P-C4' energy: -70.620 flat angles P-C4'-P energy: -41.985 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -524.906071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.906071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.906071 (E_RNA) where: Base-Base interactions energy: -227.098 where: short stacking energy: -220.500 Base-Backbone interact. energy: 0.273 local terms energy: -298.080347 where: bonds (distance) C4'-P energy: -66.562 bonds (distance) P-C4' energy: -73.450 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -492.922352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.922352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.922352 (E_RNA) where: Base-Base interactions energy: -65.227 where: short stacking energy: -65.227 Base-Backbone interact. energy: -0.000 local terms energy: -427.695018 where: bonds (distance) C4'-P energy: -100.971 bonds (distance) P-C4' energy: -84.754 flat angles C4'-P-C4' energy: -89.689 flat angles P-C4'-P energy: -93.145 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -495.351531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.351531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.351531 (E_RNA) where: Base-Base interactions energy: -121.324 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.000 local terms energy: -374.026754 where: bonds (distance) C4'-P energy: -73.946 bonds (distance) P-C4' energy: -74.903 flat angles C4'-P-C4' energy: -86.734 flat angles P-C4'-P energy: -78.717 tors. eta vs tors. theta energy: -59.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -492.389780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.389780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.389780 (E_RNA) where: Base-Base interactions energy: -54.816 where: short stacking energy: -54.816 Base-Backbone interact. energy: -0.000 local terms energy: -437.574130 where: bonds (distance) C4'-P energy: -100.462 bonds (distance) P-C4' energy: -93.530 flat angles C4'-P-C4' energy: -89.356 flat angles P-C4'-P energy: -96.113 tors. eta vs tors. theta energy: -58.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -490.975535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.975535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.975535 (E_RNA) where: Base-Base interactions energy: -53.917 where: short stacking energy: -53.917 Base-Backbone interact. energy: -0.000 local terms energy: -437.058635 where: bonds (distance) C4'-P energy: -101.216 bonds (distance) P-C4' energy: -93.530 flat angles C4'-P-C4' energy: -88.756 flat angles P-C4'-P energy: -95.595 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -491.085087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.085087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.085087 (E_RNA) where: Base-Base interactions energy: -28.598 where: short stacking energy: -28.598 Base-Backbone interact. energy: -0.000 local terms energy: -462.487462 where: bonds (distance) C4'-P energy: -115.721 bonds (distance) P-C4' energy: -101.205 flat angles C4'-P-C4' energy: -89.808 flat angles P-C4'-P energy: -100.907 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -491.801189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.801189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.801189 (E_RNA) where: Base-Base interactions energy: -29.474 where: short stacking energy: -29.474 Base-Backbone interact. energy: -0.000 local terms energy: -462.326958 where: bonds (distance) C4'-P energy: -115.721 bonds (distance) P-C4' energy: -101.205 flat angles C4'-P-C4' energy: -89.648 flat angles P-C4'-P energy: -100.907 tors. eta vs tors. theta energy: -54.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -686.617032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.617032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.417032 (E_RNA) where: Base-Base interactions energy: -313.400 where: short stacking energy: -280.252 Base-Backbone interact. energy: -0.363 local terms energy: -365.654237 where: bonds (distance) C4'-P energy: -69.278 bonds (distance) P-C4' energy: -79.456 flat angles C4'-P-C4' energy: -87.494 flat angles P-C4'-P energy: -55.138 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -659.150833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.150833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.150833 (E_RNA) where: Base-Base interactions energy: -302.781 where: short stacking energy: -239.997 Base-Backbone interact. energy: -0.988 local terms energy: -337.382159 where: bonds (distance) C4'-P energy: -72.223 bonds (distance) P-C4' energy: -86.433 flat angles C4'-P-C4' energy: -84.360 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -57.826 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -657.878604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.878604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.878604 (E_RNA) where: Base-Base interactions energy: -320.264 where: short stacking energy: -257.124 Base-Backbone interact. energy: -0.422 local terms energy: -337.192334 where: bonds (distance) C4'-P energy: -75.577 bonds (distance) P-C4' energy: -76.361 flat angles C4'-P-C4' energy: -72.521 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -566.692487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.492487 (E_RNA) where: Base-Base interactions energy: -249.527 where: short stacking energy: -196.523 Base-Backbone interact. energy: 3.389 local terms energy: -304.354335 where: bonds (distance) C4'-P energy: -74.028 bonds (distance) P-C4' energy: -69.656 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -556.983555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.983555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.983555 (E_RNA) where: Base-Base interactions energy: -261.163 where: short stacking energy: -165.707 Base-Backbone interact. energy: 0.323 local terms energy: -260.143358 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -65.962 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -484.317967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.317967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.717967 (E_RNA) where: Base-Base interactions energy: -185.390 where: short stacking energy: -139.157 Base-Backbone interact. energy: -2.125 local terms energy: -275.203220 where: bonds (distance) C4'-P energy: -71.911 bonds (distance) P-C4' energy: -80.583 flat angles C4'-P-C4' energy: -65.534 flat angles P-C4'-P energy: -43.997 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -455.754205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.754205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.754205 (E_RNA) where: Base-Base interactions energy: -186.517 where: short stacking energy: -158.081 Base-Backbone interact. energy: 2.890 local terms energy: -263.126937 where: bonds (distance) C4'-P energy: -65.312 bonds (distance) P-C4' energy: -67.398 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -567.381317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.581317 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -142.898 Base-Backbone interact. energy: 2.196 local terms energy: -244.683644 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -71.126 flat angles C4'-P-C4' energy: -69.319 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -568.022794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.022794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.622794 (E_RNA) where: Base-Base interactions energy: -260.515 where: short stacking energy: -150.360 Base-Backbone interact. energy: -2.843 local terms energy: -236.264038 where: bonds (distance) C4'-P energy: -62.512 bonds (distance) P-C4' energy: -74.927 flat angles C4'-P-C4' energy: -63.752 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -371.615325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.615325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.815325 (E_RNA) where: Base-Base interactions energy: -156.467 where: short stacking energy: -88.471 Base-Backbone interact. energy: 2.705 local terms energy: -189.054020 where: bonds (distance) C4'-P energy: -61.933 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: 11.868 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -718.611287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.611287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.611287 (E_RNA) where: Base-Base interactions energy: -355.484 where: short stacking energy: -286.905 Base-Backbone interact. energy: -0.536 local terms energy: -353.591462 where: bonds (distance) C4'-P energy: -72.870 bonds (distance) P-C4' energy: -74.137 flat angles C4'-P-C4' energy: -87.101 flat angles P-C4'-P energy: -47.754 tors. eta vs tors. theta energy: -71.729 Dist. restrs. and SS energy: -9.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -745.520665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.520665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.920665 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -290.007 Base-Backbone interact. energy: -0.924 local terms energy: -342.782929 where: bonds (distance) C4'-P energy: -79.918 bonds (distance) P-C4' energy: -73.251 flat angles C4'-P-C4' energy: -82.691 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -77.159 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -738.942394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.942394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.742394 (E_RNA) where: Base-Base interactions energy: -386.599 where: short stacking energy: -249.003 Base-Backbone interact. energy: -2.704 local terms energy: -324.439497 where: bonds (distance) C4'-P energy: -69.525 bonds (distance) P-C4' energy: -78.835 flat angles C4'-P-C4' energy: -77.674 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -618.713883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.713883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.313883 (E_RNA) where: Base-Base interactions energy: -317.297 where: short stacking energy: -195.737 Base-Backbone interact. energy: -0.863 local terms energy: -286.153418 where: bonds (distance) C4'-P energy: -67.834 bonds (distance) P-C4' energy: -73.161 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -49.305 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -586.175703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175703 (E_RNA) where: Base-Base interactions energy: -264.309 where: short stacking energy: -206.929 Base-Backbone interact. energy: -0.345 local terms energy: -294.521632 where: bonds (distance) C4'-P energy: -53.225 bonds (distance) P-C4' energy: -84.561 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -635.919924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.919924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.519924 (E_RNA) where: Base-Base interactions energy: -317.902 where: short stacking energy: -205.858 Base-Backbone interact. energy: -0.263 local terms energy: -258.354696 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -69.631 flat angles C4'-P-C4' energy: -64.971 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -674.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.659724 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -171.957 Base-Backbone interact. energy: 6.695 local terms energy: -274.892138 where: bonds (distance) C4'-P energy: -79.814 bonds (distance) P-C4' energy: -70.837 flat angles C4'-P-C4' energy: -72.217 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -12.475 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -435.272431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.272431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.272431 (E_RNA) where: Base-Base interactions energy: -191.094 where: short stacking energy: -136.615 Base-Backbone interact. energy: -0.342 local terms energy: -216.836538 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -70.716 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -687.658347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.658347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258347 (E_RNA) where: Base-Base interactions energy: -340.227 where: short stacking energy: -154.496 Base-Backbone interact. energy: -2.557 local terms energy: -240.474833 where: bonds (distance) C4'-P energy: -69.526 bonds (distance) P-C4' energy: -70.357 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -41.685 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -503.586008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.586008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.186008 (E_RNA) where: Base-Base interactions energy: -235.863 where: short stacking energy: -102.960 Base-Backbone interact. energy: -2.472 local terms energy: -205.851648 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: 11.090 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -812.211706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.211706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.011706 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -292.107 Base-Backbone interact. energy: -1.450 local terms energy: -365.934921 where: bonds (distance) C4'-P energy: -80.915 bonds (distance) P-C4' energy: -83.598 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -57.184 tors. eta vs tors. theta energy: -76.799 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -799.603957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.603957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.603957 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -253.817 Base-Backbone interact. energy: -1.987 local terms energy: -313.370101 where: bonds (distance) C4'-P energy: -68.333 bonds (distance) P-C4' energy: -74.067 flat angles C4'-P-C4' energy: -69.527 flat angles P-C4'-P energy: -55.595 tors. eta vs tors. theta energy: -45.847 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -807.886069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.886069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.686069 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -221.106 Base-Backbone interact. energy: -2.697 local terms energy: -325.631868 where: bonds (distance) C4'-P energy: -73.339 bonds (distance) P-C4' energy: -83.095 flat angles C4'-P-C4' energy: -82.721 flat angles P-C4'-P energy: -41.292 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -758.280528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.280528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.280528 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -231.854 Base-Backbone interact. energy: 0.161 local terms energy: -324.668267 where: bonds (distance) C4'-P energy: -84.612 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -51.554 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -724.627751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.627751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.227751 (E_RNA) where: Base-Base interactions energy: -379.365 where: short stacking energy: -219.581 Base-Backbone interact. energy: -1.634 local terms energy: -302.228413 where: bonds (distance) C4'-P energy: -68.139 bonds (distance) P-C4' energy: -73.677 flat angles C4'-P-C4' energy: -71.691 flat angles P-C4'-P energy: -52.546 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: -41.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -642.642741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.642741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642741 (E_RNA) where: Base-Base interactions energy: -320.315 where: short stacking energy: -199.351 Base-Backbone interact. energy: -1.217 local terms energy: -258.110389 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -65.732 flat angles C4'-P-C4' energy: -59.751 flat angles P-C4'-P energy: -42.305 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -699.700752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.700752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.100752 (E_RNA) where: Base-Base interactions energy: -357.036 where: short stacking energy: -190.628 Base-Backbone interact. energy: -1.549 local terms energy: -274.515710 where: bonds (distance) C4'-P energy: -64.463 bonds (distance) P-C4' energy: -76.204 flat angles C4'-P-C4' energy: -64.181 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -808.766040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.766040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.966040 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -153.301 Base-Backbone interact. energy: 0.975 local terms energy: -257.747870 where: bonds (distance) C4'-P energy: -58.438 bonds (distance) P-C4' energy: -80.601 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -466.257726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.257726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.057726 (E_RNA) where: Base-Base interactions energy: -209.980 where: short stacking energy: -121.430 Base-Backbone interact. energy: 0.328 local terms energy: -204.406271 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: -52.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -619.423489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.423489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023489 (E_RNA) where: Base-Base interactions energy: -327.497 where: short stacking energy: -158.660 Base-Backbone interact. energy: 0.544 local terms energy: -215.070523 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -50.449 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -868.134311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.134311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.734311 (E_RNA) where: Base-Base interactions energy: -460.374 where: short stacking energy: -239.427 Base-Backbone interact. energy: -3.913 local terms energy: -344.447356 where: bonds (distance) C4'-P energy: -81.671 bonds (distance) P-C4' energy: -93.132 flat angles C4'-P-C4' energy: -74.327 flat angles P-C4'-P energy: -50.536 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -764.624566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.624566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.824566 (E_RNA) where: Base-Base interactions energy: -378.546 where: short stacking energy: -250.067 Base-Backbone interact. energy: -1.048 local terms energy: -347.230152 where: bonds (distance) C4'-P energy: -80.749 bonds (distance) P-C4' energy: -83.785 flat angles C4'-P-C4' energy: -73.374 flat angles P-C4'-P energy: -52.852 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -819.715282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.715282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.315282 (E_RNA) where: Base-Base interactions energy: -450.671 where: short stacking energy: -243.157 Base-Backbone interact. energy: -1.661 local terms energy: -307.982971 where: bonds (distance) C4'-P energy: -66.228 bonds (distance) P-C4' energy: -78.662 flat angles C4'-P-C4' energy: -65.909 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -56.673 Dist. restrs. and SS energy: -59.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -850.192204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.192204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.392204 (E_RNA) where: Base-Base interactions energy: -440.402 where: short stacking energy: -227.667 Base-Backbone interact. energy: 0.989 local terms energy: -309.979429 where: bonds (distance) C4'-P energy: -57.010 bonds (distance) P-C4' energy: -78.462 flat angles C4'-P-C4' energy: -78.584 flat angles P-C4'-P energy: -44.057 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -736.976218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.976218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.176218 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -190.918 Base-Backbone interact. energy: 0.981 local terms energy: -282.387589 where: bonds (distance) C4'-P energy: -62.109 bonds (distance) P-C4' energy: -74.941 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -49.636 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -679.697573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.697573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.097573 (E_RNA) where: Base-Base interactions energy: -343.422 where: short stacking energy: -171.088 Base-Backbone interact. energy: 1.313 local terms energy: -279.988520 where: bonds (distance) C4'-P energy: -73.972 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -62.954 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -952.319519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.319519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.919519 (E_RNA) where: Base-Base interactions energy: -492.946 where: short stacking energy: -207.862 Base-Backbone interact. energy: -2.380 local terms energy: -289.593530 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -70.537 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -730.303536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.303536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.303536 (E_RNA) where: Base-Base interactions energy: -367.521 where: short stacking energy: -154.256 Base-Backbone interact. energy: 0.376 local terms energy: -237.158507 where: bonds (distance) C4'-P energy: -58.773 bonds (distance) P-C4' energy: -64.325 flat angles C4'-P-C4' energy: -67.440 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -6.626 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -778.949352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.949352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.349352 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -181.741 Base-Backbone interact. energy: -1.243 local terms energy: -273.029038 where: bonds (distance) C4'-P energy: -70.185 bonds (distance) P-C4' energy: -72.865 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -532.798677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.798677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.398677 (E_RNA) where: Base-Base interactions energy: -246.933 where: short stacking energy: -112.763 Base-Backbone interact. energy: -1.786 local terms energy: -215.679306 where: bonds (distance) C4'-P energy: -67.739 bonds (distance) P-C4' energy: -75.019 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: 6.496 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -958.537808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.537808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.137808 (E_RNA) where: Base-Base interactions energy: -544.524 where: short stacking energy: -288.134 Base-Backbone interact. energy: -0.824 local terms energy: -335.789066 where: bonds (distance) C4'-P energy: -63.436 bonds (distance) P-C4' energy: -86.231 flat angles C4'-P-C4' energy: -75.869 flat angles P-C4'-P energy: -47.951 tors. eta vs tors. theta energy: -62.301 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -914.036929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.036929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.236929 (E_RNA) where: Base-Base interactions energy: -527.432 where: short stacking energy: -260.213 Base-Backbone interact. energy: -1.349 local terms energy: -311.455523 where: bonds (distance) C4'-P energy: -77.830 bonds (distance) P-C4' energy: -72.276 flat angles C4'-P-C4' energy: -66.056 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -791.819216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.819216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.819216 (E_RNA) where: Base-Base interactions energy: -422.236 where: short stacking energy: -215.867 Base-Backbone interact. energy: -3.366 local terms energy: -303.217183 where: bonds (distance) C4'-P energy: -78.375 bonds (distance) P-C4' energy: -69.952 flat angles C4'-P-C4' energy: -70.284 flat angles P-C4'-P energy: -41.773 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -899.170745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.170745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.770745 (E_RNA) where: Base-Base interactions energy: -475.132 where: short stacking energy: -216.205 Base-Backbone interact. energy: -0.913 local terms energy: -300.726398 where: bonds (distance) C4'-P energy: -59.246 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -74.838 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -803.681479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.681479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.681479 (E_RNA) where: Base-Base interactions energy: -447.561 where: short stacking energy: -261.679 Base-Backbone interact. energy: -2.824 local terms energy: -281.296282 where: bonds (distance) C4'-P energy: -64.465 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -67.259 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1078.562023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.562023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.962023 (E_RNA) where: Base-Base interactions energy: -595.722 where: short stacking energy: -251.876 Base-Backbone interact. energy: -0.711 local terms energy: -298.529313 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -67.890 flat angles C4'-P-C4' energy: -66.905 flat angles P-C4'-P energy: -47.086 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -713.380725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.380725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.580725 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -193.228 Base-Backbone interact. energy: -2.649 local terms energy: -263.891471 where: bonds (distance) C4'-P energy: -64.201 bonds (distance) P-C4' energy: -78.047 flat angles C4'-P-C4' energy: -65.730 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -867.307900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.307900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.907900 (E_RNA) where: Base-Base interactions energy: -470.483 where: short stacking energy: -198.044 Base-Backbone interact. energy: 4.473 local terms energy: -260.898615 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -67.396 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -805.178343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.178343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.978343 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -183.638 Base-Backbone interact. energy: -1.033 local terms energy: -252.778415 where: bonds (distance) C4'-P energy: -66.812 bonds (distance) P-C4' energy: -75.697 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -633.178658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.178658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.978658 (E_RNA) where: Base-Base interactions energy: -300.799 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.562 local terms energy: -225.618017 where: bonds (distance) C4'-P energy: -73.148 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -964.018510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.018510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.818510 (E_RNA) where: Base-Base interactions energy: -536.612 where: short stacking energy: -275.169 Base-Backbone interact. energy: -1.554 local terms energy: -328.653075 where: bonds (distance) C4'-P energy: -73.392 bonds (distance) P-C4' energy: -76.553 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -896.014894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.014894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.414894 (E_RNA) where: Base-Base interactions energy: -506.138 where: short stacking energy: -224.628 Base-Backbone interact. energy: -2.622 local terms energy: -311.654596 where: bonds (distance) C4'-P energy: -68.387 bonds (distance) P-C4' energy: -78.737 flat angles C4'-P-C4' energy: -74.258 flat angles P-C4'-P energy: -42.267 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1026.057555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.057555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.257555 (E_RNA) where: Base-Base interactions energy: -572.223 where: short stacking energy: -276.336 Base-Backbone interact. energy: 1.411 local terms energy: -336.445926 where: bonds (distance) C4'-P energy: -75.819 bonds (distance) P-C4' energy: -79.991 flat angles C4'-P-C4' energy: -84.699 flat angles P-C4'-P energy: -41.678 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -791.635637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.635637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.635637 (E_RNA) where: Base-Base interactions energy: -404.241 where: short stacking energy: -218.526 Base-Backbone interact. energy: 1.008 local terms energy: -316.402199 where: bonds (distance) C4'-P energy: -78.959 bonds (distance) P-C4' energy: -74.411 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1106.613191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.613191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.213191 (E_RNA) where: Base-Base interactions energy: -611.746 where: short stacking energy: -266.596 Base-Backbone interact. energy: -1.612 local terms energy: -307.856048 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -72.649 flat angles C4'-P-C4' energy: -60.312 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -753.511592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.511592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.111592 (E_RNA) where: Base-Base interactions energy: -416.391 where: short stacking energy: -209.922 Base-Backbone interact. energy: -0.932 local terms energy: -267.788154 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -70.507 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -915.910963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.910963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.910963 (E_RNA) where: Base-Base interactions energy: -490.979 where: short stacking energy: -196.580 Base-Backbone interact. energy: -0.130 local terms energy: -280.802592 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -76.567 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -45.691 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -680.328345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.328345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.528345 (E_RNA) where: Base-Base interactions energy: -349.092 where: short stacking energy: -158.772 Base-Backbone interact. energy: 0.057 local terms energy: -212.493857 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -59.483 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -819.821405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.821405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.621405 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -189.590 Base-Backbone interact. energy: -0.567 local terms energy: -275.524970 where: bonds (distance) C4'-P energy: -75.280 bonds (distance) P-C4' energy: -63.893 flat angles C4'-P-C4' energy: -70.066 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -672.414053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.414053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.414053 (E_RNA) where: Base-Base interactions energy: -349.138 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.479 local terms energy: -223.797471 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -73.901 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -981.506815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.506815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.706815 (E_RNA) where: Base-Base interactions energy: -522.914 where: short stacking energy: -283.740 Base-Backbone interact. energy: -1.852 local terms energy: -355.940371 where: bonds (distance) C4'-P energy: -73.992 bonds (distance) P-C4' energy: -79.731 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1106.435552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.435552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.035552 (E_RNA) where: Base-Base interactions energy: -620.767 where: short stacking energy: -300.562 Base-Backbone interact. energy: -4.166 local terms energy: -350.102738 where: bonds (distance) C4'-P energy: -76.784 bonds (distance) P-C4' energy: -70.445 flat angles C4'-P-C4' energy: -87.530 flat angles P-C4'-P energy: -54.085 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -900.955093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.955093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.155093 (E_RNA) where: Base-Base interactions energy: -496.679 where: short stacking energy: -246.616 Base-Backbone interact. energy: -2.269 local terms energy: -319.206334 where: bonds (distance) C4'-P energy: -75.446 bonds (distance) P-C4' energy: -72.422 flat angles C4'-P-C4' energy: -83.166 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1190.143227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.143227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.943227 (E_RNA) where: Base-Base interactions energy: -667.828 where: short stacking energy: -278.015 Base-Backbone interact. energy: -7.181 local terms energy: -318.933964 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -67.275 flat angles C4'-P-C4' energy: -73.296 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -778.127940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.127940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.327940 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -234.184 Base-Backbone interact. energy: -1.217 local terms energy: -290.703883 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -79.155 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -948.547912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.547912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.147912 (E_RNA) where: Base-Base interactions energy: -528.312 where: short stacking energy: -236.908 Base-Backbone interact. energy: -3.534 local terms energy: -276.302637 where: bonds (distance) C4'-P energy: -59.107 bonds (distance) P-C4' energy: -66.909 flat angles C4'-P-C4' energy: -68.031 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -778.333232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.333232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.733232 (E_RNA) where: Base-Base interactions energy: -410.521 where: short stacking energy: -218.074 Base-Backbone interact. energy: -0.239 local terms energy: -273.972520 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -71.379 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -925.942937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.942937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.742937 (E_RNA) where: Base-Base interactions energy: -503.759 where: short stacking energy: -209.973 Base-Backbone interact. energy: -0.973 local terms energy: -279.010744 where: bonds (distance) C4'-P energy: -70.638 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -817.791979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.791979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.591979 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -179.572 Base-Backbone interact. energy: -1.910 local terms energy: -217.909368 where: bonds (distance) C4'-P energy: -71.742 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -730.872435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.872435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.072435 (E_RNA) where: Base-Base interactions energy: -348.285 where: short stacking energy: -154.306 Base-Backbone interact. energy: -2.781 local terms energy: -252.006502 where: bonds (distance) C4'-P energy: -64.498 bonds (distance) P-C4' energy: -68.453 flat angles C4'-P-C4' energy: -50.473 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1176.003209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.003209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.403209 (E_RNA) where: Base-Base interactions energy: -686.503 where: short stacking energy: -341.753 Base-Backbone interact. energy: -0.968 local terms energy: -358.931661 where: bonds (distance) C4'-P energy: -80.921 bonds (distance) P-C4' energy: -74.875 flat angles C4'-P-C4' energy: -81.432 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -75.541 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -980.833919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.833919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.633919 (E_RNA) where: Base-Base interactions energy: -545.952 where: short stacking energy: -245.766 Base-Backbone interact. energy: -0.758 local terms energy: -327.923748 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -72.466 flat angles C4'-P-C4' energy: -75.900 flat angles P-C4'-P energy: -47.308 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1253.658084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.658084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.858084 (E_RNA) where: Base-Base interactions energy: -720.103 where: short stacking energy: -304.900 Base-Backbone interact. energy: -2.907 local terms energy: -339.848273 where: bonds (distance) C4'-P energy: -71.748 bonds (distance) P-C4' energy: -76.986 flat angles C4'-P-C4' energy: -76.031 flat angles P-C4'-P energy: -44.129 tors. eta vs tors. theta energy: -70.954 Dist. restrs. and SS energy: -190.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -936.331528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.331528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.331528 (E_RNA) where: Base-Base interactions energy: -526.402 where: short stacking energy: -233.493 Base-Backbone interact. energy: 2.550 local terms energy: -313.479383 where: bonds (distance) C4'-P energy: -74.252 bonds (distance) P-C4' energy: -72.830 flat angles C4'-P-C4' energy: -74.319 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -963.949228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.949228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.349228 (E_RNA) where: Base-Base interactions energy: -521.744 where: short stacking energy: -254.693 Base-Backbone interact. energy: -1.817 local terms energy: -301.788231 where: bonds (distance) C4'-P energy: -68.252 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -75.066 flat angles P-C4'-P energy: -51.972 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -788.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.289428 (E_RNA) where: Base-Base interactions energy: -418.854 where: short stacking energy: -173.214 Base-Backbone interact. energy: 0.111 local terms energy: -285.546438 where: bonds (distance) C4'-P energy: -77.252 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -66.834 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1006.003315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.003315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.203315 (E_RNA) where: Base-Base interactions energy: -561.702 where: short stacking energy: -254.326 Base-Backbone interact. energy: -1.616 local terms energy: -305.885077 where: bonds (distance) C4'-P energy: -61.789 bonds (distance) P-C4' energy: -69.078 flat angles C4'-P-C4' energy: -76.081 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -777.653612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.653612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.853612 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -189.842 Base-Backbone interact. energy: 0.650 local terms energy: -267.852968 where: bonds (distance) C4'-P energy: -62.984 bonds (distance) P-C4' energy: -66.753 flat angles C4'-P-C4' energy: -64.836 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -851.273401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.273401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.873401 (E_RNA) where: Base-Base interactions energy: -449.529 where: short stacking energy: -173.498 Base-Backbone interact. energy: 0.386 local terms energy: -243.730587 where: bonds (distance) C4'-P energy: -69.545 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -60.335 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -824.593064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.593064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.193064 (E_RNA) where: Base-Base interactions energy: -444.055 where: short stacking energy: -193.835 Base-Backbone interact. energy: 1.553 local terms energy: -250.690939 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -69.767 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1190.256833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.256833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.456833 (E_RNA) where: Base-Base interactions energy: -685.038 where: short stacking energy: -283.127 Base-Backbone interact. energy: 0.097 local terms energy: -350.515617 where: bonds (distance) C4'-P energy: -83.177 bonds (distance) P-C4' energy: -83.351 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1305.762399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.762399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.762399 (E_RNA) where: Base-Base interactions energy: -739.904 where: short stacking energy: -318.190 Base-Backbone interact. energy: 2.181 local terms energy: -379.038979 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -83.588 flat angles C4'-P-C4' energy: -84.752 flat angles P-C4'-P energy: -55.068 tors. eta vs tors. theta energy: -78.225 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -928.851240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.851240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.651240 (E_RNA) where: Base-Base interactions energy: -513.396 where: short stacking energy: -221.023 Base-Backbone interact. energy: -2.278 local terms energy: -306.976819 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -71.234 flat angles C4'-P-C4' energy: -72.888 flat angles P-C4'-P energy: -42.867 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1013.330588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.330588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.930588 (E_RNA) where: Base-Base interactions energy: -550.001 where: short stacking energy: -238.801 Base-Backbone interact. energy: -0.663 local terms energy: -313.266395 where: bonds (distance) C4'-P energy: -61.272 bonds (distance) P-C4' energy: -75.268 flat angles C4'-P-C4' energy: -72.928 flat angles P-C4'-P energy: -58.217 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -893.708413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.708413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.908413 (E_RNA) where: Base-Base interactions energy: -506.703 where: short stacking energy: -215.821 Base-Backbone interact. energy: -3.293 local terms energy: -291.912469 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -80.176 flat angles C4'-P-C4' energy: -68.136 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1002.757048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.757048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.757048 (E_RNA) where: Base-Base interactions energy: -540.951 where: short stacking energy: -249.433 Base-Backbone interact. energy: -0.342 local terms energy: -317.463719 where: bonds (distance) C4'-P energy: -60.926 bonds (distance) P-C4' energy: -66.474 flat angles C4'-P-C4' energy: -83.892 flat angles P-C4'-P energy: -47.602 tors. eta vs tors. theta energy: -58.570 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -798.237712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.237712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.837712 (E_RNA) where: Base-Base interactions energy: -437.070 where: short stacking energy: -170.826 Base-Backbone interact. energy: 4.308 local terms energy: -243.075614 where: bonds (distance) C4'-P energy: -58.583 bonds (distance) P-C4' energy: -77.765 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -42.839 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -940.282688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.282688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.282688 (E_RNA) where: Base-Base interactions energy: -508.865 where: short stacking energy: -218.581 Base-Backbone interact. energy: -0.682 local terms energy: -268.736253 where: bonds (distance) C4'-P energy: -57.695 bonds (distance) P-C4' energy: -65.509 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -724.957736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.957736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.157736 (E_RNA) where: Base-Base interactions energy: -370.102 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.694 local terms energy: -253.362238 where: bonds (distance) C4'-P energy: -70.071 bonds (distance) P-C4' energy: -68.248 flat angles C4'-P-C4' energy: -60.086 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -879.759837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.759837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.359837 (E_RNA) where: Base-Base interactions energy: -473.658 where: short stacking energy: -190.414 Base-Backbone interact. energy: -1.382 local terms energy: -246.320495 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1334.086833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.086833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.686833 (E_RNA) where: Base-Base interactions energy: -770.781 where: short stacking energy: -338.187 Base-Backbone interact. energy: -3.392 local terms energy: -365.514629 where: bonds (distance) C4'-P energy: -73.910 bonds (distance) P-C4' energy: -78.023 flat angles C4'-P-C4' energy: -83.496 flat angles P-C4'-P energy: -52.792 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: -194.400 (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: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1185.379618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.379618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.379618 (E_RNA) where: Base-Base interactions energy: -684.058 where: short stacking energy: -320.274 Base-Backbone interact. energy: -2.413 local terms energy: -336.908269 where: bonds (distance) C4'-P energy: -70.578 bonds (distance) P-C4' energy: -83.942 flat angles C4'-P-C4' energy: -77.623 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1121.648676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.648676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.648676 (E_RNA) where: Base-Base interactions energy: -609.872 where: short stacking energy: -287.022 Base-Backbone interact. energy: 0.115 local terms energy: -358.890953 where: bonds (distance) C4'-P energy: -78.715 bonds (distance) P-C4' energy: -77.601 flat angles C4'-P-C4' energy: -86.478 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -73.217 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -940.724975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.724975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.924975 (E_RNA) where: Base-Base interactions energy: -513.869 where: short stacking energy: -251.858 Base-Backbone interact. energy: -2.715 local terms energy: -323.341090 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -79.283 flat angles C4'-P-C4' energy: -81.100 flat angles P-C4'-P energy: -40.034 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1065.920037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.920037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.520037 (E_RNA) where: Base-Base interactions energy: -589.941 where: short stacking energy: -272.774 Base-Backbone interact. energy: -0.027 local terms energy: -335.551234 where: bonds (distance) C4'-P energy: -75.368 bonds (distance) P-C4' energy: -75.733 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -848.931165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.931165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.931165 (E_RNA) where: Base-Base interactions energy: -494.888 where: short stacking energy: -223.414 Base-Backbone interact. energy: -2.913 local terms energy: -261.130413 where: bonds (distance) C4'-P energy: -63.858 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -70.855 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1024.220695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.220695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.420695 (E_RNA) where: Base-Base interactions energy: -539.776 where: short stacking energy: -212.988 Base-Backbone interact. energy: 0.309 local terms energy: -284.954028 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -42.307 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -799.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.039120 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -173.356 Base-Backbone interact. energy: -1.435 local terms energy: -243.056548 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -66.759 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -924.994313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.994313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.594313 (E_RNA) where: Base-Base interactions energy: -485.608 where: short stacking energy: -197.104 Base-Backbone interact. energy: -2.589 local terms energy: -278.397374 where: bonds (distance) C4'-P energy: -60.465 bonds (distance) P-C4' energy: -67.655 flat angles C4'-P-C4' energy: -80.790 flat angles P-C4'-P energy: -39.661 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -732.380811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.380811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980811 (E_RNA) where: Base-Base interactions energy: -370.495 where: short stacking energy: -142.386 Base-Backbone interact. energy: 4.179 local terms energy: -225.664528 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -54.027 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -43.549 tors. eta vs tors. theta energy: -18.145 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1323.678134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.678134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.878134 (E_RNA) where: Base-Base interactions energy: -744.310 where: short stacking energy: -324.121 Base-Backbone interact. energy: -3.595 local terms energy: -375.972773 where: bonds (distance) C4'-P energy: -79.434 bonds (distance) P-C4' energy: -82.319 flat angles C4'-P-C4' energy: -83.123 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -79.691 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1193.984618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.984618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.584618 (E_RNA) where: Base-Base interactions energy: -663.261 where: short stacking energy: -292.983 Base-Backbone interact. energy: -3.361 local terms energy: -368.962891 where: bonds (distance) C4'-P energy: -87.073 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -78.755 flat angles P-C4'-P energy: -48.500 tors. eta vs tors. theta energy: -77.647 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1123.700870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.700870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.100870 (E_RNA) where: Base-Base interactions energy: -620.583 where: short stacking energy: -289.874 Base-Backbone interact. energy: -0.305 local terms energy: -346.213699 where: bonds (distance) C4'-P energy: -78.192 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -85.829 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -68.401 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1074.852139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.852139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.252139 (E_RNA) where: Base-Base interactions energy: -597.907 where: short stacking energy: -286.080 Base-Backbone interact. energy: -1.819 local terms energy: -336.525905 where: bonds (distance) C4'-P energy: -74.261 bonds (distance) P-C4' energy: -74.834 flat angles C4'-P-C4' energy: -71.350 flat angles P-C4'-P energy: -43.724 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -957.955566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.955566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.355566 (E_RNA) where: Base-Base interactions energy: -531.290 where: short stacking energy: -239.532 Base-Backbone interact. energy: -1.471 local terms energy: -304.594654 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -67.809 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -63.210 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1092.151569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.151569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.151569 (E_RNA) where: Base-Base interactions energy: -574.353 where: short stacking energy: -247.777 Base-Backbone interact. energy: -3.415 local terms energy: -325.383908 where: bonds (distance) C4'-P energy: -71.503 bonds (distance) P-C4' energy: -74.877 flat angles C4'-P-C4' energy: -74.406 flat angles P-C4'-P energy: -44.686 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -896.535638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.535638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.135638 (E_RNA) where: Base-Base interactions energy: -501.687 where: short stacking energy: -204.389 Base-Backbone interact. energy: -1.108 local terms energy: -271.340950 where: bonds (distance) C4'-P energy: -60.912 bonds (distance) P-C4' energy: -64.644 flat angles C4'-P-C4' energy: -63.443 flat angles P-C4'-P energy: -49.892 tors. eta vs tors. theta energy: -32.449 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -995.226077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.226077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.026077 (E_RNA) where: Base-Base interactions energy: -530.226 where: short stacking energy: -224.335 Base-Backbone interact. energy: -1.398 local terms energy: -285.402102 where: bonds (distance) C4'-P energy: -54.147 bonds (distance) P-C4' energy: -75.124 flat angles C4'-P-C4' energy: -58.393 flat angles P-C4'-P energy: -48.579 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -792.738533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.738533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.738533 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -180.568 Base-Backbone interact. energy: 0.539 local terms energy: -267.083280 where: bonds (distance) C4'-P energy: -65.350 bonds (distance) P-C4' energy: -70.738 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -27.451 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -904.488981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.488981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.888981 (E_RNA) where: Base-Base interactions energy: -488.588 where: short stacking energy: -199.861 Base-Backbone interact. energy: 2.095 local terms energy: -243.396424 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -62.753 flat angles C4'-P-C4' energy: -68.300 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1345.704822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.704822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.904822 (E_RNA) where: Base-Base interactions energy: -768.033 where: short stacking energy: -339.073 Base-Backbone interact. energy: -1.857 local terms energy: -367.015425 where: bonds (distance) C4'-P energy: -72.557 bonds (distance) P-C4' energy: -81.774 flat angles C4'-P-C4' energy: -86.637 flat angles P-C4'-P energy: -49.425 tors. eta vs tors. theta energy: -76.623 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1195.537936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.537936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.137936 (E_RNA) where: Base-Base interactions energy: -688.325 where: short stacking energy: -304.687 Base-Backbone interact. energy: -2.717 local terms energy: -346.096107 where: bonds (distance) C4'-P energy: -72.866 bonds (distance) P-C4' energy: -78.363 flat angles C4'-P-C4' energy: -81.166 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -67.781 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1203.509349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.509349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.909349 (E_RNA) where: Base-Base interactions energy: -705.849 where: short stacking energy: -302.904 Base-Backbone interact. energy: -2.336 local terms energy: -320.724016 where: bonds (distance) C4'-P energy: -73.741 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -78.941 flat angles P-C4'-P energy: -41.944 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1096.818795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.818795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.418795 (E_RNA) where: Base-Base interactions energy: -642.801 where: short stacking energy: -305.231 Base-Backbone interact. energy: 0.587 local terms energy: -314.204769 where: bonds (distance) C4'-P energy: -62.802 bonds (distance) P-C4' energy: -67.509 flat angles C4'-P-C4' energy: -83.761 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1194.918519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.918519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.318519 (E_RNA) where: Base-Base interactions energy: -654.533 where: short stacking energy: -278.134 Base-Backbone interact. energy: -3.853 local terms energy: -334.932353 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -76.217 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: -201.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -952.233604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.233604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.633604 (E_RNA) where: Base-Base interactions energy: -531.089 where: short stacking energy: -232.930 Base-Backbone interact. energy: 0.679 local terms energy: -292.223592 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -74.335 flat angles C4'-P-C4' energy: -70.492 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1031.487317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.487317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.687317 (E_RNA) where: Base-Base interactions energy: -573.118 where: short stacking energy: -254.495 Base-Backbone interact. energy: -1.377 local terms energy: -275.192441 where: bonds (distance) C4'-P energy: -65.937 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -71.876 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -43.151 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -829.624669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.624669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.024669 (E_RNA) where: Base-Base interactions energy: -479.467 where: short stacking energy: -192.077 Base-Backbone interact. energy: -0.476 local terms energy: -220.081427 where: bonds (distance) C4'-P energy: -48.759 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -38.317 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -980.180118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.180118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.580118 (E_RNA) where: Base-Base interactions energy: -536.216 where: short stacking energy: -238.142 Base-Backbone interact. energy: -3.432 local terms energy: -274.931687 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -64.003 flat angles C4'-P-C4' energy: -62.736 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -735.313443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.313443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.513443 (E_RNA) where: Base-Base interactions energy: -349.806 where: short stacking energy: -136.262 Base-Backbone interact. energy: -1.017 local terms energy: -256.690228 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -60.747 flat angles P-C4'-P energy: -43.211 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1375.228217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.228217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.228217 (E_RNA) where: Base-Base interactions energy: -800.770 where: short stacking energy: -340.680 Base-Backbone interact. energy: -0.921 local terms energy: -357.537161 where: bonds (distance) C4'-P energy: -79.610 bonds (distance) P-C4' energy: -71.784 flat angles C4'-P-C4' energy: -73.833 flat angles P-C4'-P energy: -52.660 tors. eta vs tors. theta energy: -79.650 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1197.453828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.453828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.053828 (E_RNA) where: Base-Base interactions energy: -704.052 where: short stacking energy: -296.060 Base-Backbone interact. energy: 1.271 local terms energy: -336.272948 where: bonds (distance) C4'-P energy: -79.076 bonds (distance) P-C4' energy: -73.539 flat angles C4'-P-C4' energy: -78.005 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1245.500444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.500444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.900444 (E_RNA) where: Base-Base interactions energy: -713.354 where: short stacking energy: -343.617 Base-Backbone interact. energy: -2.929 local terms energy: -354.617343 where: bonds (distance) C4'-P energy: -72.762 bonds (distance) P-C4' energy: -73.150 flat angles C4'-P-C4' energy: -74.598 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -86.806 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1214.490322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.490322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.290322 (E_RNA) where: Base-Base interactions energy: -685.377 where: short stacking energy: -299.195 Base-Backbone interact. energy: -2.592 local terms energy: -321.320698 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -71.165 flat angles C4'-P-C4' energy: -82.419 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1126.936177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.936177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.736177 (E_RNA) where: Base-Base interactions energy: -656.106 where: short stacking energy: -291.442 Base-Backbone interact. energy: -1.343 local terms energy: -327.287084 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -71.452 flat angles C4'-P-C4' energy: -77.133 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -69.805 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1109.219819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.219819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.819819 (E_RNA) where: Base-Base interactions energy: -605.613 where: short stacking energy: -261.340 Base-Backbone interact. energy: -2.927 local terms energy: -306.279837 where: bonds (distance) C4'-P energy: -56.927 bonds (distance) P-C4' energy: -81.114 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -63.100 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -928.495445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.495445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.295445 (E_RNA) where: Base-Base interactions energy: -508.778 where: short stacking energy: -227.758 Base-Backbone interact. energy: -0.263 local terms energy: -268.254352 where: bonds (distance) C4'-P energy: -64.377 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -69.125 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1101.330774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.330774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.130774 (E_RNA) where: Base-Base interactions energy: -583.655 where: short stacking energy: -247.918 Base-Backbone interact. energy: -2.495 local terms energy: -318.980978 where: bonds (distance) C4'-P energy: -69.057 bonds (distance) P-C4' energy: -73.627 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -833.179287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.179287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.379287 (E_RNA) where: Base-Base interactions energy: -458.328 where: short stacking energy: -205.934 Base-Backbone interact. energy: -3.040 local terms energy: -244.011022 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -67.235 flat angles P-C4'-P energy: -42.990 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -760.809907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.809907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.009907 (E_RNA) where: Base-Base interactions energy: -398.568 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.816 local terms energy: -233.626486 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1361.665282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.665282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.465282 (E_RNA) where: Base-Base interactions energy: -776.112 where: short stacking energy: -325.294 Base-Backbone interact. energy: -3.366 local terms energy: -367.987189 where: bonds (distance) C4'-P energy: -85.115 bonds (distance) P-C4' energy: -79.199 flat angles C4'-P-C4' energy: -85.842 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -75.871 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1198.116672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.116672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.516672 (E_RNA) where: Base-Base interactions energy: -695.871 where: short stacking energy: -297.825 Base-Backbone interact. energy: 2.081 local terms energy: -347.726562 where: bonds (distance) C4'-P energy: -78.402 bonds (distance) P-C4' energy: -77.098 flat angles C4'-P-C4' energy: -70.920 flat angles P-C4'-P energy: -53.740 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1295.070561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.070561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.270561 (E_RNA) where: Base-Base interactions energy: -724.163 where: short stacking energy: -299.935 Base-Backbone interact. energy: -2.881 local terms energy: -350.226116 where: bonds (distance) C4'-P energy: -68.690 bonds (distance) P-C4' energy: -80.641 flat angles C4'-P-C4' energy: -76.186 flat angles P-C4'-P energy: -54.310 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1209.479706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.479706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.279706 (E_RNA) where: Base-Base interactions energy: -693.364 where: short stacking energy: -301.876 Base-Backbone interact. energy: -1.192 local terms energy: -345.724022 where: bonds (distance) C4'-P energy: -57.563 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -85.252 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -81.341 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1167.153586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.153586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.353586 (E_RNA) where: Base-Base interactions energy: -662.149 where: short stacking energy: -286.533 Base-Backbone interact. energy: -0.699 local terms energy: -304.505640 where: bonds (distance) C4'-P energy: -57.615 bonds (distance) P-C4' energy: -68.296 flat angles C4'-P-C4' energy: -73.270 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1111.748151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.748151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.348151 (E_RNA) where: Base-Base interactions energy: -647.118 where: short stacking energy: -305.859 Base-Backbone interact. energy: -2.649 local terms energy: -321.581430 where: bonds (distance) C4'-P energy: -71.021 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -64.963 flat angles P-C4'-P energy: -52.955 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1182.493280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.493280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.293280 (E_RNA) where: Base-Base interactions energy: -680.798 where: short stacking energy: -297.325 Base-Backbone interact. energy: -1.464 local terms energy: -304.031120 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -79.569 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -67.324 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -928.077785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.077785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.477785 (E_RNA) where: Base-Base interactions energy: -492.106 where: short stacking energy: -216.892 Base-Backbone interact. energy: -0.455 local terms energy: -269.916125 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -68.625 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -28.741 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -826.702851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.702851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.702851 (E_RNA) where: Base-Base interactions energy: -453.726 where: short stacking energy: -188.067 Base-Backbone interact. energy: -2.721 local terms energy: -244.255491 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -77.033 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -868.007032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.007032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.207032 (E_RNA) where: Base-Base interactions energy: -460.272 where: short stacking energy: -209.453 Base-Backbone interact. energy: 0.061 local terms energy: -270.996757 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -75.334 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1387.211351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.211351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.611351 (E_RNA) where: Base-Base interactions energy: -792.342 where: short stacking energy: -322.433 Base-Backbone interact. energy: -1.034 local terms energy: -374.235980 where: bonds (distance) C4'-P energy: -76.557 bonds (distance) P-C4' energy: -87.169 flat angles C4'-P-C4' energy: -82.808 flat angles P-C4'-P energy: -52.701 tors. eta vs tors. theta energy: -75.002 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1300.705660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.705660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.505660 (E_RNA) where: Base-Base interactions energy: -719.204 where: short stacking energy: -306.232 Base-Backbone interact. energy: -4.655 local terms energy: -353.646310 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -72.150 flat angles C4'-P-C4' energy: -80.983 flat angles P-C4'-P energy: -45.976 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1178.288374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.288374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.088374 (E_RNA) where: Base-Base interactions energy: -683.726 where: short stacking energy: -291.766 Base-Backbone interact. energy: -2.474 local terms energy: -340.888568 where: bonds (distance) C4'-P energy: -65.225 bonds (distance) P-C4' energy: -86.121 flat angles C4'-P-C4' energy: -81.798 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1216.467842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.467842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.667842 (E_RNA) where: Base-Base interactions energy: -672.983 where: short stacking energy: -271.505 Base-Backbone interact. energy: -2.037 local terms energy: -341.648735 where: bonds (distance) C4'-P energy: -70.854 bonds (distance) P-C4' energy: -71.755 flat angles C4'-P-C4' energy: -81.906 flat angles P-C4'-P energy: -53.565 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1125.816331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.816331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.616331 (E_RNA) where: Base-Base interactions energy: -630.708 where: short stacking energy: -269.633 Base-Backbone interact. energy: 1.439 local terms energy: -327.348041 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -67.781 flat angles C4'-P-C4' energy: -73.861 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -75.475 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1248.586488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.586488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.586488 (E_RNA) where: Base-Base interactions energy: -692.425 where: short stacking energy: -304.722 Base-Backbone interact. energy: -3.436 local terms energy: -345.725664 where: bonds (distance) C4'-P energy: -70.811 bonds (distance) P-C4' energy: -67.638 flat angles C4'-P-C4' energy: -71.244 flat angles P-C4'-P energy: -47.955 tors. eta vs tors. theta energy: -88.078 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1050.832737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.832737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.632737 (E_RNA) where: Base-Base interactions energy: -615.907 where: short stacking energy: -262.955 Base-Backbone interact. energy: -2.878 local terms energy: -289.847735 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -46.547 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1068.778123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.778123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.578123 (E_RNA) where: Base-Base interactions energy: -583.579 where: short stacking energy: -247.554 Base-Backbone interact. energy: 0.499 local terms energy: -280.498045 where: bonds (distance) C4'-P energy: -68.178 bonds (distance) P-C4' energy: -68.664 flat angles C4'-P-C4' energy: -52.687 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -808.887007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.887007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.887007 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -187.831 Base-Backbone interact. energy: -1.750 local terms energy: -244.974111 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -66.499 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -911.074776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.074776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.274776 (E_RNA) where: Base-Base interactions energy: -518.044 where: short stacking energy: -234.776 Base-Backbone interact. energy: -2.329 local terms energy: -253.901867 where: bonds (distance) C4'-P energy: -50.975 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1390.517702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.517702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.517702 (E_RNA) where: Base-Base interactions energy: -802.802 where: short stacking energy: -347.769 Base-Backbone interact. energy: -3.221 local terms energy: -368.494471 where: bonds (distance) C4'-P energy: -67.400 bonds (distance) P-C4' energy: -77.787 flat angles C4'-P-C4' energy: -75.556 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -87.187 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1328.943019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.943019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.343019 (E_RNA) where: Base-Base interactions energy: -750.111 where: short stacking energy: -318.736 Base-Backbone interact. energy: -2.489 local terms energy: -347.743702 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -79.492 flat angles C4'-P-C4' energy: -74.610 flat angles P-C4'-P energy: -52.466 tors. eta vs tors. theta energy: -72.809 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1303.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.605897 (E_RNA) where: Base-Base interactions energy: -736.220 where: short stacking energy: -323.226 Base-Backbone interact. energy: -3.193 local terms energy: -359.193730 where: bonds (distance) C4'-P energy: -79.143 bonds (distance) P-C4' energy: -70.125 flat angles C4'-P-C4' energy: -86.557 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -75.764 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1164.067672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.067672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.467672 (E_RNA) where: Base-Base interactions energy: -671.623 where: short stacking energy: -292.145 Base-Backbone interact. energy: -4.933 local terms energy: -330.911951 where: bonds (distance) C4'-P energy: -62.741 bonds (distance) P-C4' energy: -74.341 flat angles C4'-P-C4' energy: -81.646 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1251.150022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.150022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.950022 (E_RNA) where: Base-Base interactions energy: -685.689 where: short stacking energy: -306.667 Base-Backbone interact. energy: -1.167 local terms energy: -359.094273 where: bonds (distance) C4'-P energy: -75.762 bonds (distance) P-C4' energy: -65.878 flat angles C4'-P-C4' energy: -75.024 flat angles P-C4'-P energy: -50.894 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1153.942955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.942955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.142955 (E_RNA) where: Base-Base interactions energy: -658.372 where: short stacking energy: -278.325 Base-Backbone interact. energy: -2.289 local terms energy: -329.482518 where: bonds (distance) C4'-P energy: -63.262 bonds (distance) P-C4' energy: -64.229 flat angles C4'-P-C4' energy: -77.464 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -82.670 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1125.131310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.131310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.531310 (E_RNA) where: Base-Base interactions energy: -627.845 where: short stacking energy: -250.251 Base-Backbone interact. energy: 4.052 local terms energy: -290.738464 where: bonds (distance) C4'-P energy: -61.707 bonds (distance) P-C4' energy: -68.591 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -964.054327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.054327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.854327 (E_RNA) where: Base-Base interactions energy: -527.069 where: short stacking energy: -214.466 Base-Backbone interact. energy: -0.614 local terms energy: -294.170862 where: bonds (distance) C4'-P energy: -64.337 bonds (distance) P-C4' energy: -76.612 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -45.461 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -898.644422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.644422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.444422 (E_RNA) where: Base-Base interactions energy: -508.597 where: short stacking energy: -214.488 Base-Backbone interact. energy: 3.478 local terms energy: -251.325346 where: bonds (distance) C4'-P energy: -59.563 bonds (distance) P-C4' energy: -62.763 flat angles C4'-P-C4' energy: -73.005 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -798.850828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.850828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.050828 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -192.437 Base-Backbone interact. energy: -1.687 local terms energy: -234.648482 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -57.883 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1417.644972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.644972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.644972 (E_RNA) where: Base-Base interactions energy: -808.254 where: short stacking energy: -338.340 Base-Backbone interact. energy: -4.885 local terms energy: -379.505252 where: bonds (distance) C4'-P energy: -80.496 bonds (distance) P-C4' energy: -72.057 flat angles C4'-P-C4' energy: -80.882 flat angles P-C4'-P energy: -57.526 tors. eta vs tors. theta energy: -88.544 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1329.215352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.215352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.615352 (E_RNA) where: Base-Base interactions energy: -739.768 where: short stacking energy: -323.864 Base-Backbone interact. energy: -1.126 local terms energy: -359.720990 where: bonds (distance) C4'-P energy: -72.417 bonds (distance) P-C4' energy: -74.666 flat angles C4'-P-C4' energy: -79.867 flat angles P-C4'-P energy: -53.032 tors. eta vs tors. theta energy: -79.740 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1303.399451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.399451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.599451 (E_RNA) where: Base-Base interactions energy: -736.750 where: short stacking energy: -324.444 Base-Backbone interact. energy: -0.298 local terms energy: -348.551737 where: bonds (distance) C4'-P energy: -67.015 bonds (distance) P-C4' energy: -78.907 flat angles C4'-P-C4' energy: -77.836 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -78.719 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1290.948357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.948357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.148357 (E_RNA) where: Base-Base interactions energy: -743.539 where: short stacking energy: -316.058 Base-Backbone interact. energy: -0.843 local terms energy: -337.767255 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -64.490 flat angles C4'-P-C4' energy: -81.976 flat angles P-C4'-P energy: -53.201 tors. eta vs tors. theta energy: -75.794 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1085.359586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.359586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.559586 (E_RNA) where: Base-Base interactions energy: -629.008 where: short stacking energy: -266.365 Base-Backbone interact. energy: -1.978 local terms energy: -299.573100 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -70.123 flat angles C4'-P-C4' energy: -71.642 flat angles P-C4'-P energy: -46.148 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1197.802653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.802653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.002653 (E_RNA) where: Base-Base interactions energy: -688.457 where: short stacking energy: -259.741 Base-Backbone interact. energy: -4.194 local terms energy: -287.351285 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -69.765 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1099.195480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.195480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.795480 (E_RNA) where: Base-Base interactions energy: -629.050 where: short stacking energy: -255.953 Base-Backbone interact. energy: -2.571 local terms energy: -291.174421 where: bonds (distance) C4'-P energy: -59.825 bonds (distance) P-C4' energy: -64.542 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -72.056 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -943.016862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.016862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.016862 (E_RNA) where: Base-Base interactions energy: -516.000 where: short stacking energy: -230.151 Base-Backbone interact. energy: -2.302 local terms energy: -289.715791 where: bonds (distance) C4'-P energy: -69.967 bonds (distance) P-C4' energy: -71.260 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -888.584600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.584600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.184600 (E_RNA) where: Base-Base interactions energy: -442.059 where: short stacking energy: -189.854 Base-Backbone interact. energy: 4.604 local terms energy: -301.729311 where: bonds (distance) C4'-P energy: -78.963 bonds (distance) P-C4' energy: -65.775 flat angles C4'-P-C4' energy: -76.022 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -853.316068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.316068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.716068 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -191.104 Base-Backbone interact. energy: -1.061 local terms energy: -294.202360 where: bonds (distance) C4'-P energy: -77.740 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -67.029 flat angles P-C4'-P energy: -43.075 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1417.618958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.618958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.018958 (E_RNA) where: Base-Base interactions energy: -823.139 where: short stacking energy: -344.427 Base-Backbone interact. energy: 3.885 local terms energy: -378.764303 where: bonds (distance) C4'-P energy: -67.385 bonds (distance) P-C4' energy: -82.512 flat angles C4'-P-C4' energy: -83.922 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1363.054154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.054154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.654154 (E_RNA) where: Base-Base interactions energy: -758.172 where: short stacking energy: -334.658 Base-Backbone interact. energy: -2.143 local terms energy: -381.339276 where: bonds (distance) C4'-P energy: -86.952 bonds (distance) P-C4' energy: -79.956 flat angles C4'-P-C4' energy: -74.985 flat angles P-C4'-P energy: -56.329 tors. eta vs tors. theta energy: -83.117 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1349.672481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.672481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.272481 (E_RNA) where: Base-Base interactions energy: -753.699 where: short stacking energy: -330.794 Base-Backbone interact. energy: -3.296 local terms energy: -380.276796 where: bonds (distance) C4'-P energy: -63.594 bonds (distance) P-C4' energy: -78.212 flat angles C4'-P-C4' energy: -76.735 flat angles P-C4'-P energy: -63.532 tors. eta vs tors. theta energy: -98.204 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1220.191777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.191777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.991777 (E_RNA) where: Base-Base interactions energy: -667.151 where: short stacking energy: -282.407 Base-Backbone interact. energy: -0.858 local terms energy: -337.982680 where: bonds (distance) C4'-P energy: -69.637 bonds (distance) P-C4' energy: -65.220 flat angles C4'-P-C4' energy: -81.078 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -79.224 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1221.605954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.605954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.005954 (E_RNA) where: Base-Base interactions energy: -683.886 where: short stacking energy: -276.975 Base-Backbone interact. energy: -0.847 local terms energy: -317.273189 where: bonds (distance) C4'-P energy: -71.079 bonds (distance) P-C4' energy: -66.198 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -48.079 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1057.824758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.824758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.424758 (E_RNA) where: Base-Base interactions energy: -607.760 where: short stacking energy: -256.021 Base-Backbone interact. energy: -2.556 local terms energy: -298.108165 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -78.913 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1144.338439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.338439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.338439 (E_RNA) where: Base-Base interactions energy: -661.867 where: short stacking energy: -265.386 Base-Backbone interact. energy: 0.261 local terms energy: -293.732388 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -70.622 flat angles C4'-P-C4' energy: -63.499 flat angles P-C4'-P energy: -46.976 tors. eta vs tors. theta energy: -63.388 Dist. restrs. and SS energy: -189.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -927.088286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.088286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.688286 (E_RNA) where: Base-Base interactions energy: -514.602 where: short stacking energy: -214.269 Base-Backbone interact. energy: 5.679 local terms energy: -277.764788 where: bonds (distance) C4'-P energy: -53.989 bonds (distance) P-C4' energy: -65.141 flat angles C4'-P-C4' energy: -72.059 flat angles P-C4'-P energy: -47.923 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1037.427180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.427180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.027180 (E_RNA) where: Base-Base interactions energy: -550.462 where: short stacking energy: -220.884 Base-Backbone interact. energy: -2.624 local terms energy: -289.941092 where: bonds (distance) C4'-P energy: -62.191 bonds (distance) P-C4' energy: -63.230 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -50.381 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: -194.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -837.285220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.285220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.285220 (E_RNA) where: Base-Base interactions energy: -444.699 where: short stacking energy: -189.952 Base-Backbone interact. energy: 1.215 local terms energy: -249.800803 where: bonds (distance) C4'-P energy: -62.790 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -66.608 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -22.881 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1429.933031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.933031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.333031 (E_RNA) where: Base-Base interactions energy: -832.175 where: short stacking energy: -345.475 Base-Backbone interact. energy: -3.893 local terms energy: -374.264982 where: bonds (distance) C4'-P energy: -76.556 bonds (distance) P-C4' energy: -78.519 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1391.995876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.995876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.995876 (E_RNA) where: Base-Base interactions energy: -795.524 where: short stacking energy: -369.524 Base-Backbone interact. energy: -3.838 local terms energy: -376.634500 where: bonds (distance) C4'-P energy: -71.355 bonds (distance) P-C4' energy: -77.328 flat angles C4'-P-C4' energy: -87.181 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -92.785 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1373.085301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.085301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.485301 (E_RNA) where: Base-Base interactions energy: -780.738 where: short stacking energy: -324.690 Base-Backbone interact. energy: -3.922 local terms energy: -359.825442 where: bonds (distance) C4'-P energy: -64.909 bonds (distance) P-C4' energy: -82.877 flat angles C4'-P-C4' energy: -77.098 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -81.368 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1319.552997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.552997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.952997 (E_RNA) where: Base-Base interactions energy: -728.606 where: short stacking energy: -312.449 Base-Backbone interact. energy: -2.653 local terms energy: -368.694310 where: bonds (distance) C4'-P energy: -67.130 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -84.287 flat angles P-C4'-P energy: -70.405 tors. eta vs tors. theta energy: -85.944 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1243.548841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.548841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.548841 (E_RNA) where: Base-Base interactions energy: -706.017 where: short stacking energy: -307.159 Base-Backbone interact. energy: -1.854 local terms energy: -328.677641 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -72.164 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1232.870324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.870324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.670324 (E_RNA) where: Base-Base interactions energy: -711.805 where: short stacking energy: -294.851 Base-Backbone interact. energy: -2.319 local terms energy: -313.546773 where: bonds (distance) C4'-P energy: -55.232 bonds (distance) P-C4' energy: -71.159 flat angles C4'-P-C4' energy: -71.742 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -78.882 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1050.470661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.470661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.070661 (E_RNA) where: Base-Base interactions energy: -606.716 where: short stacking energy: -245.399 Base-Backbone interact. energy: 1.145 local terms energy: -286.500080 where: bonds (distance) C4'-P energy: -66.359 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -69.552 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1116.176391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.176391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.176391 (E_RNA) where: Base-Base interactions energy: -615.513 where: short stacking energy: -253.845 Base-Backbone interact. energy: 1.122 local terms energy: -294.785114 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -64.705 flat angles C4'-P-C4' energy: -68.632 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -918.348344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.348344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.948344 (E_RNA) where: Base-Base interactions energy: -495.888 where: short stacking energy: -205.661 Base-Backbone interact. energy: 0.904 local terms energy: -282.964279 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -817.726546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.726546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.526546 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -189.213 Base-Backbone interact. energy: -3.463 local terms energy: -250.136488 where: bonds (distance) C4'-P energy: -67.355 bonds (distance) P-C4' energy: -70.946 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -34.537 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1463.528154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.528154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.928154 (E_RNA) where: Base-Base interactions energy: -857.963 where: short stacking energy: -363.005 Base-Backbone interact. energy: -1.099 local terms energy: -384.866358 where: bonds (distance) C4'-P energy: -75.190 bonds (distance) P-C4' energy: -82.019 flat angles C4'-P-C4' energy: -85.479 flat angles P-C4'-P energy: -50.682 tors. eta vs tors. theta energy: -91.497 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1405.806833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.806833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.606833 (E_RNA) where: Base-Base interactions energy: -769.830 where: short stacking energy: -351.518 Base-Backbone interact. energy: -3.877 local terms energy: -408.899081 where: bonds (distance) C4'-P energy: -81.141 bonds (distance) P-C4' energy: -81.886 flat angles C4'-P-C4' energy: -83.566 flat angles P-C4'-P energy: -63.182 tors. eta vs tors. theta energy: -99.124 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1389.281656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.281656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.681656 (E_RNA) where: Base-Base interactions energy: -772.025 where: short stacking energy: -311.957 Base-Backbone interact. energy: -6.956 local terms energy: -381.700635 where: bonds (distance) C4'-P energy: -78.398 bonds (distance) P-C4' energy: -72.210 flat angles C4'-P-C4' energy: -85.374 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -84.445 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1328.726678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.726678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.726678 (E_RNA) where: Base-Base interactions energy: -752.702 where: short stacking energy: -335.264 Base-Backbone interact. energy: -1.778 local terms energy: -358.246880 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -69.850 flat angles C4'-P-C4' energy: -82.445 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -93.185 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1263.666632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.666632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.466632 (E_RNA) where: Base-Base interactions energy: -728.355 where: short stacking energy: -304.644 Base-Backbone interact. energy: -1.037 local terms energy: -329.074063 where: bonds (distance) C4'-P energy: -64.011 bonds (distance) P-C4' energy: -66.827 flat angles C4'-P-C4' energy: -74.782 flat angles P-C4'-P energy: -47.036 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1204.580318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.580318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.380318 (E_RNA) where: Base-Base interactions energy: -668.645 where: short stacking energy: -271.931 Base-Backbone interact. energy: 1.833 local terms energy: -323.568446 where: bonds (distance) C4'-P energy: -72.460 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -72.909 flat angles P-C4'-P energy: -47.483 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1205.924042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.924042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.324042 (E_RNA) where: Base-Base interactions energy: -698.087 where: short stacking energy: -287.166 Base-Backbone interact. energy: 3.620 local terms energy: -300.856743 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -72.445 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -68.759 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1072.714480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.714480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.514480 (E_RNA) where: Base-Base interactions energy: -626.265 where: short stacking energy: -257.561 Base-Backbone interact. energy: -1.896 local terms energy: -284.354112 where: bonds (distance) C4'-P energy: -59.139 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -69.258 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -884.472865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.472865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.072865 (E_RNA) where: Base-Base interactions energy: -476.808 where: short stacking energy: -212.709 Base-Backbone interact. energy: 0.663 local terms energy: -258.927841 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -827.751391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.751391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.751391 (E_RNA) where: Base-Base interactions energy: -453.165 where: short stacking energy: -182.888 Base-Backbone interact. energy: 1.987 local terms energy: -241.573333 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1471.913088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.913088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.313088 (E_RNA) where: Base-Base interactions energy: -852.889 where: short stacking energy: -368.311 Base-Backbone interact. energy: -4.886 local terms energy: -394.538833 where: bonds (distance) C4'-P energy: -82.329 bonds (distance) P-C4' energy: -82.851 flat angles C4'-P-C4' energy: -84.246 flat angles P-C4'-P energy: -52.402 tors. eta vs tors. theta energy: -92.710 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1435.141712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.141712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.341712 (E_RNA) where: Base-Base interactions energy: -822.101 where: short stacking energy: -336.583 Base-Backbone interact. energy: -4.284 local terms energy: -381.956823 where: bonds (distance) C4'-P energy: -71.921 bonds (distance) P-C4' energy: -82.896 flat angles C4'-P-C4' energy: -82.345 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -89.838 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1388.789453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.789453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.189453 (E_RNA) where: Base-Base interactions energy: -792.695 where: short stacking energy: -367.040 Base-Backbone interact. energy: 2.820 local terms energy: -379.314556 where: bonds (distance) C4'-P energy: -67.434 bonds (distance) P-C4' energy: -73.503 flat angles C4'-P-C4' energy: -86.044 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -101.670 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1334.441775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.441775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.041775 (E_RNA) where: Base-Base interactions energy: -753.273 where: short stacking energy: -323.376 Base-Backbone interact. energy: -2.345 local terms energy: -357.423860 where: bonds (distance) C4'-P energy: -76.127 bonds (distance) P-C4' energy: -66.847 flat angles C4'-P-C4' energy: -79.318 flat angles P-C4'-P energy: -57.835 tors. eta vs tors. theta energy: -77.297 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1300.521719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.521719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.521719 (E_RNA) where: Base-Base interactions energy: -745.046 where: short stacking energy: -301.650 Base-Backbone interact. energy: -1.668 local terms energy: -346.807662 where: bonds (distance) C4'-P energy: -69.154 bonds (distance) P-C4' energy: -66.954 flat angles C4'-P-C4' energy: -73.411 flat angles P-C4'-P energy: -52.623 tors. eta vs tors. theta energy: -84.664 Dist. restrs. and SS energy: -207.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1180.696977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.696977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.496977 (E_RNA) where: Base-Base interactions energy: -654.140 where: short stacking energy: -291.776 Base-Backbone interact. energy: -0.391 local terms energy: -320.965509 where: bonds (distance) C4'-P energy: -69.898 bonds (distance) P-C4' energy: -77.278 flat angles C4'-P-C4' energy: -71.076 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: -205.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1180.205045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.205045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.405045 (E_RNA) where: Base-Base interactions energy: -648.161 where: short stacking energy: -266.118 Base-Backbone interact. energy: -0.154 local terms energy: -305.089659 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -67.782 flat angles C4'-P-C4' energy: -68.402 flat angles P-C4'-P energy: -43.920 tors. eta vs tors. theta energy: -62.310 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1068.285456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.285456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.285456 (E_RNA) where: Base-Base interactions energy: -616.888 where: short stacking energy: -262.343 Base-Backbone interact. energy: 1.398 local terms energy: -290.795062 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -64.184 flat angles C4'-P-C4' energy: -72.071 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -855.379130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.379130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.779130 (E_RNA) where: Base-Base interactions energy: -467.139 where: short stacking energy: -190.131 Base-Backbone interact. energy: -1.516 local terms energy: -248.124525 where: bonds (distance) C4'-P energy: -59.857 bonds (distance) P-C4' energy: -67.847 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -846.502358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.502358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.902358 (E_RNA) where: Base-Base interactions energy: -459.614 where: short stacking energy: -192.505 Base-Backbone interact. energy: 1.281 local terms energy: -249.568809 where: bonds (distance) C4'-P energy: -60.233 bonds (distance) P-C4' energy: -60.165 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: -138.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1473.861396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.861396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.461396 (E_RNA) where: Base-Base interactions energy: -868.031 where: short stacking energy: -348.083 Base-Backbone interact. energy: 0.286 local terms energy: -384.716043 where: bonds (distance) C4'-P energy: -81.797 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -85.244 flat angles P-C4'-P energy: -59.291 tors. eta vs tors. theta energy: -85.827 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1422.919478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.919478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.719478 (E_RNA) where: Base-Base interactions energy: -831.205 where: short stacking energy: -338.224 Base-Backbone interact. energy: -5.088 local terms energy: -363.426698 where: bonds (distance) C4'-P energy: -70.112 bonds (distance) P-C4' energy: -74.908 flat angles C4'-P-C4' energy: -83.804 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: -84.049 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1413.829163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.829163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.429163 (E_RNA) where: Base-Base interactions energy: -798.115 where: short stacking energy: -354.509 Base-Backbone interact. energy: -1.227 local terms energy: -393.087416 where: bonds (distance) C4'-P energy: -68.067 bonds (distance) P-C4' energy: -80.602 flat angles C4'-P-C4' energy: -79.325 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -104.224 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1358.462731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.462731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.462731 (E_RNA) where: Base-Base interactions energy: -763.230 where: short stacking energy: -335.843 Base-Backbone interact. energy: -1.408 local terms energy: -377.824716 where: bonds (distance) C4'-P energy: -59.606 bonds (distance) P-C4' energy: -75.530 flat angles C4'-P-C4' energy: -86.339 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -98.993 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1303.355482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.355482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.555482 (E_RNA) where: Base-Base interactions energy: -749.610 where: short stacking energy: -297.542 Base-Backbone interact. energy: -1.787 local terms energy: -343.158530 where: bonds (distance) C4'-P energy: -65.162 bonds (distance) P-C4' energy: -70.461 flat angles C4'-P-C4' energy: -67.862 flat angles P-C4'-P energy: -53.923 tors. eta vs tors. theta energy: -85.750 Dist. restrs. and SS energy: -208.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1187.210474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.210474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.610474 (E_RNA) where: Base-Base interactions energy: -658.522 where: short stacking energy: -261.490 Base-Backbone interact. energy: 2.795 local terms energy: -302.882876 where: bonds (distance) C4'-P energy: -72.171 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -65.392 flat angles P-C4'-P energy: -49.019 tors. eta vs tors. theta energy: -55.369 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1200.636827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.636827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.636827 (E_RNA) where: Base-Base interactions energy: -666.638 where: short stacking energy: -281.075 Base-Backbone interact. energy: -3.782 local terms energy: -305.216367 where: bonds (distance) C4'-P energy: -59.612 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -83.601 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1082.863969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.863969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.263969 (E_RNA) where: Base-Base interactions energy: -622.447 where: short stacking energy: -275.122 Base-Backbone interact. energy: 1.860 local terms energy: -305.676672 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -70.994 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -960.990481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.990481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.390481 (E_RNA) where: Base-Base interactions energy: -511.906 where: short stacking energy: -205.103 Base-Backbone interact. energy: -1.398 local terms energy: -273.086630 where: bonds (distance) C4'-P energy: -57.962 bonds (distance) P-C4' energy: -74.444 flat angles C4'-P-C4' energy: -62.156 flat angles P-C4'-P energy: -42.497 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -828.711313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.711313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.711313 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -192.422 Base-Backbone interact. energy: 1.662 local terms energy: -238.768482 where: bonds (distance) C4'-P energy: -63.581 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1490.064610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.064610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.664610 (E_RNA) where: Base-Base interactions energy: -861.896 where: short stacking energy: -354.430 Base-Backbone interact. energy: 4.060 local terms energy: -410.829072 where: bonds (distance) C4'-P energy: -79.905 bonds (distance) P-C4' energy: -87.188 flat angles C4'-P-C4' energy: -89.973 flat angles P-C4'-P energy: -63.350 tors. eta vs tors. theta energy: -90.413 Dist. restrs. and SS energy: -221.400 (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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1435.172238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.172238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.172238 (E_RNA) where: Base-Base interactions energy: -825.490 where: short stacking energy: -341.467 Base-Backbone interact. energy: -3.390 local terms energy: -381.292373 where: bonds (distance) C4'-P energy: -77.632 bonds (distance) P-C4' energy: -76.289 flat angles C4'-P-C4' energy: -85.847 flat angles P-C4'-P energy: -59.164 tors. eta vs tors. theta energy: -82.360 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1397.213217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.213217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.413217 (E_RNA) where: Base-Base interactions energy: -792.129 where: short stacking energy: -356.374 Base-Backbone interact. energy: -2.060 local terms energy: -376.224468 where: bonds (distance) C4'-P energy: -79.427 bonds (distance) P-C4' energy: -70.409 flat angles C4'-P-C4' energy: -78.097 flat angles P-C4'-P energy: -55.930 tors. eta vs tors. theta energy: -92.361 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1369.821199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.821199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.621199 (E_RNA) where: Base-Base interactions energy: -766.965 where: short stacking energy: -340.454 Base-Backbone interact. energy: -1.909 local terms energy: -377.747085 where: bonds (distance) C4'-P energy: -69.888 bonds (distance) P-C4' energy: -80.339 flat angles C4'-P-C4' energy: -78.168 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -94.403 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1291.532048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.532048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.332048 (E_RNA) where: Base-Base interactions energy: -746.502 where: short stacking energy: -319.098 Base-Backbone interact. energy: -0.584 local terms energy: -330.245331 where: bonds (distance) C4'-P energy: -61.884 bonds (distance) P-C4' energy: -64.828 flat angles C4'-P-C4' energy: -76.755 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -88.489 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1248.047178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.047178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.047178 (E_RNA) where: Base-Base interactions energy: -685.857 where: short stacking energy: -282.980 Base-Backbone interact. energy: 0.477 local terms energy: -328.667805 where: bonds (distance) C4'-P energy: -59.767 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -55.658 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1180.493214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.493214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.293214 (E_RNA) where: Base-Base interactions energy: -670.181 where: short stacking energy: -252.351 Base-Backbone interact. energy: 5.132 local terms energy: -292.243435 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -64.059 flat angles C4'-P-C4' energy: -71.556 flat angles P-C4'-P energy: -44.711 tors. eta vs tors. theta energy: -60.006 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1071.321080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.321080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.921080 (E_RNA) where: Base-Base interactions energy: -611.076 where: short stacking energy: -248.965 Base-Backbone interact. energy: -2.180 local terms energy: -299.664476 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -72.049 flat angles C4'-P-C4' energy: -74.774 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -973.697573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.697573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.897573 (E_RNA) where: Base-Base interactions energy: -517.434 where: short stacking energy: -214.742 Base-Backbone interact. energy: -1.931 local terms energy: -272.532117 where: bonds (distance) C4'-P energy: -69.473 bonds (distance) P-C4' energy: -63.830 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -888.880257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.880257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.280257 (E_RNA) where: Base-Base interactions energy: -486.872 where: short stacking energy: -213.796 Base-Backbone interact. energy: -1.607 local terms energy: -252.800669 where: bonds (distance) C4'-P energy: -60.248 bonds (distance) P-C4' energy: -61.192 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1476.933933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.933933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.733933 (E_RNA) where: Base-Base interactions energy: -849.418 where: short stacking energy: -352.228 Base-Backbone interact. energy: 0.207 local terms energy: -395.523547 where: bonds (distance) C4'-P energy: -85.346 bonds (distance) P-C4' energy: -80.289 flat angles C4'-P-C4' energy: -86.601 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -87.044 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1360.071107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.071107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.471107 (E_RNA) where: Base-Base interactions energy: -774.260 where: short stacking energy: -310.656 Base-Backbone interact. energy: -2.822 local terms energy: -354.389470 where: bonds (distance) C4'-P energy: -81.276 bonds (distance) P-C4' energy: -70.241 flat angles C4'-P-C4' energy: -77.291 flat angles P-C4'-P energy: -63.231 tors. eta vs tors. theta energy: -62.351 Dist. restrs. and SS energy: -228.600 (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: 26 Temperature: 1.000000 Total energy: -1428.874953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.874953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.874953 (E_RNA) where: Base-Base interactions energy: -819.210 where: short stacking energy: -372.140 Base-Backbone interact. energy: -1.848 local terms energy: -382.816999 where: bonds (distance) C4'-P energy: -73.318 bonds (distance) P-C4' energy: -79.054 flat angles C4'-P-C4' energy: -70.731 flat angles P-C4'-P energy: -56.198 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1373.651179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.651179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.051179 (E_RNA) where: Base-Base interactions energy: -779.831 where: short stacking energy: -330.868 Base-Backbone interact. energy: -0.091 local terms energy: -374.128472 where: bonds (distance) C4'-P energy: -69.855 bonds (distance) P-C4' energy: -75.763 flat angles C4'-P-C4' energy: -76.713 flat angles P-C4'-P energy: -63.281 tors. eta vs tors. theta energy: -88.516 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1313.086075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.086075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.486075 (E_RNA) where: Base-Base interactions energy: -751.052 where: short stacking energy: -306.908 Base-Backbone interact. energy: -1.472 local terms energy: -340.961406 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -72.176 flat angles C4'-P-C4' energy: -74.658 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -79.529 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1305.007796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.007796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.407796 (E_RNA) where: Base-Base interactions energy: -749.289 where: short stacking energy: -314.430 Base-Backbone interact. energy: 3.223 local terms energy: -321.342166 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -84.743 flat angles P-C4'-P energy: -44.519 tors. eta vs tors. theta energy: -82.703 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1190.828361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.828361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.428361 (E_RNA) where: Base-Base interactions energy: -664.119 where: short stacking energy: -271.232 Base-Backbone interact. energy: -2.206 local terms energy: -303.103146 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -73.613 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1096.164248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.164248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.364248 (E_RNA) where: Base-Base interactions energy: -636.668 where: short stacking energy: -247.702 Base-Backbone interact. energy: 0.452 local terms energy: -296.148257 where: bonds (distance) C4'-P energy: -57.412 bonds (distance) P-C4' energy: -64.564 flat angles C4'-P-C4' energy: -78.843 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1024.250850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.250850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.050850 (E_RNA) where: Base-Base interactions energy: -551.118 where: short stacking energy: -212.310 Base-Backbone interact. energy: -2.790 local terms energy: -274.142050 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -76.411 flat angles P-C4'-P energy: -39.838 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -886.986382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.986382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.986382 (E_RNA) where: Base-Base interactions energy: -458.372 where: short stacking energy: -193.017 Base-Backbone interact. energy: -0.557 local terms energy: -275.058076 where: bonds (distance) C4'-P energy: -65.944 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -73.533 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1473.375798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.375798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.175798 (E_RNA) where: Base-Base interactions energy: -870.694 where: short stacking energy: -353.122 Base-Backbone interact. energy: -4.982 local terms energy: -365.499959 where: bonds (distance) C4'-P energy: -69.203 bonds (distance) P-C4' energy: -67.779 flat angles C4'-P-C4' energy: -82.517 flat angles P-C4'-P energy: -59.934 tors. eta vs tors. theta energy: -86.067 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1460.570534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.570534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.970534 (E_RNA) where: Base-Base interactions energy: -830.524 where: short stacking energy: -369.790 Base-Backbone interact. energy: 0.115 local terms energy: -401.560922 where: bonds (distance) C4'-P energy: -88.238 bonds (distance) P-C4' energy: -76.032 flat angles C4'-P-C4' energy: -80.346 flat angles P-C4'-P energy: -55.491 tors. eta vs tors. theta energy: -101.455 Dist. restrs. and SS energy: -228.600 (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: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1329.091493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.091493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.091493 (E_RNA) where: Base-Base interactions energy: -739.614 where: short stacking energy: -316.812 Base-Backbone interact. energy: -2.085 local terms energy: -362.392558 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -84.024 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -79.528 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1360.627231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.627231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.027231 (E_RNA) where: Base-Base interactions energy: -773.088 where: short stacking energy: -330.683 Base-Backbone interact. energy: -3.340 local terms energy: -364.599346 where: bonds (distance) C4'-P energy: -64.562 bonds (distance) P-C4' energy: -64.649 flat angles C4'-P-C4' energy: -83.045 flat angles P-C4'-P energy: -54.130 tors. eta vs tors. theta energy: -98.213 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1308.623321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.623321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.023321 (E_RNA) where: Base-Base interactions energy: -751.196 where: short stacking energy: -328.442 Base-Backbone interact. energy: 4.660 local terms energy: -342.488067 where: bonds (distance) C4'-P energy: -71.401 bonds (distance) P-C4' energy: -69.422 flat angles C4'-P-C4' energy: -78.923 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -80.480 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1306.923313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.923313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.523313 (E_RNA) where: Base-Base interactions energy: -735.181 where: short stacking energy: -299.334 Base-Backbone interact. energy: -4.164 local terms energy: -328.178391 where: bonds (distance) C4'-P energy: -67.669 bonds (distance) P-C4' energy: -66.480 flat angles C4'-P-C4' energy: -63.587 flat angles P-C4'-P energy: -43.103 tors. eta vs tors. theta energy: -87.340 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1182.622108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.622108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.822108 (E_RNA) where: Base-Base interactions energy: -666.006 where: short stacking energy: -277.402 Base-Backbone interact. energy: -1.132 local terms energy: -297.684402 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -77.068 flat angles C4'-P-C4' energy: -63.092 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1019.596247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.596247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.596247 (E_RNA) where: Base-Base interactions energy: -573.521 where: short stacking energy: -237.550 Base-Backbone interact. energy: -1.002 local terms energy: -283.073444 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -65.184 flat angles C4'-P-C4' energy: -72.195 flat angles P-C4'-P energy: -37.446 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1063.017454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.017454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.617454 (E_RNA) where: Base-Base interactions energy: -582.267 where: short stacking energy: -236.956 Base-Backbone interact. energy: -1.279 local terms energy: -267.071285 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -924.887009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.887009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.287009 (E_RNA) where: Base-Base interactions energy: -495.204 where: short stacking energy: -207.478 Base-Backbone interact. energy: 3.575 local terms energy: -267.658221 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -65.753 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -54.982 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1479.933497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.933497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.933497 (E_RNA) where: Base-Base interactions energy: -872.525 where: short stacking energy: -335.393 Base-Backbone interact. energy: -2.906 local terms energy: -370.502057 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -72.137 flat angles C4'-P-C4' energy: -83.132 flat angles P-C4'-P energy: -54.266 tors. eta vs tors. theta energy: -85.151 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1461.081289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.081289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.281289 (E_RNA) where: Base-Base interactions energy: -845.212 where: short stacking energy: -367.310 Base-Backbone interact. energy: -2.624 local terms energy: -386.445159 where: bonds (distance) C4'-P energy: -73.719 bonds (distance) P-C4' energy: -70.243 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -100.085 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1396.905108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.905108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.305108 (E_RNA) where: Base-Base interactions energy: -799.907 where: short stacking energy: -343.941 Base-Backbone interact. energy: -3.954 local terms energy: -373.443682 where: bonds (distance) C4'-P energy: -78.396 bonds (distance) P-C4' energy: -69.454 flat angles C4'-P-C4' energy: -74.621 flat angles P-C4'-P energy: -57.972 tors. eta vs tors. theta energy: -93.001 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1331.648325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.648325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.448325 (E_RNA) where: Base-Base interactions energy: -755.233 where: short stacking energy: -316.437 Base-Backbone interact. energy: -2.349 local terms energy: -341.866111 where: bonds (distance) C4'-P energy: -69.748 bonds (distance) P-C4' energy: -76.669 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1334.965400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.965400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.565400 (E_RNA) where: Base-Base interactions energy: -745.467 where: short stacking energy: -307.536 Base-Backbone interact. energy: -2.311 local terms energy: -347.787944 where: bonds (distance) C4'-P energy: -55.549 bonds (distance) P-C4' energy: -76.581 flat angles C4'-P-C4' energy: -72.579 flat angles P-C4'-P energy: -55.942 tors. eta vs tors. theta energy: -87.136 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1262.827271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.827271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.227271 (E_RNA) where: Base-Base interactions energy: -719.031 where: short stacking energy: -297.103 Base-Backbone interact. energy: -2.846 local terms energy: -330.349534 where: bonds (distance) C4'-P energy: -63.833 bonds (distance) P-C4' energy: -78.612 flat angles C4'-P-C4' energy: -63.867 flat angles P-C4'-P energy: -51.368 tors. eta vs tors. theta energy: -72.669 Dist. restrs. and SS energy: -210.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1185.997846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.997846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.597846 (E_RNA) where: Base-Base interactions energy: -637.988 where: short stacking energy: -257.966 Base-Backbone interact. energy: -2.875 local terms energy: -323.735392 where: bonds (distance) C4'-P energy: -60.452 bonds (distance) P-C4' energy: -75.471 flat angles C4'-P-C4' energy: -78.061 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1017.987614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.987614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.587614 (E_RNA) where: Base-Base interactions energy: -566.787 where: short stacking energy: -240.873 Base-Backbone interact. energy: -0.829 local terms energy: -291.971188 where: bonds (distance) C4'-P energy: -63.689 bonds (distance) P-C4' energy: -61.298 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1140.947230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.947230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.147230 (E_RNA) where: Base-Base interactions energy: -638.687 where: short stacking energy: -266.833 Base-Backbone interact. energy: -1.295 local terms energy: -301.164260 where: bonds (distance) C4'-P energy: -55.343 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -68.340 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: -199.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -935.282383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.282383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.882383 (E_RNA) where: Base-Base interactions energy: -515.498 where: short stacking energy: -216.020 Base-Backbone interact. energy: 4.155 local terms energy: -256.539751 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1497.282764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.282764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.082764 (E_RNA) where: Base-Base interactions energy: -881.736 where: short stacking energy: -369.508 Base-Backbone interact. energy: -1.732 local terms energy: -390.614726 where: bonds (distance) C4'-P energy: -79.681 bonds (distance) P-C4' energy: -75.889 flat angles C4'-P-C4' energy: -84.169 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -97.158 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1446.173489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.173489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.773489 (E_RNA) where: Base-Base interactions energy: -838.012 where: short stacking energy: -366.313 Base-Backbone interact. energy: -0.966 local terms energy: -376.794834 where: bonds (distance) C4'-P energy: -67.075 bonds (distance) P-C4' energy: -70.899 flat angles C4'-P-C4' energy: -89.275 flat angles P-C4'-P energy: -54.048 tors. eta vs tors. theta energy: -95.497 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1425.426646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.426646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.026646 (E_RNA) where: Base-Base interactions energy: -818.935 where: short stacking energy: -360.645 Base-Backbone interact. energy: -3.242 local terms energy: -381.849396 where: bonds (distance) C4'-P energy: -73.913 bonds (distance) P-C4' energy: -74.758 flat angles C4'-P-C4' energy: -83.056 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -99.711 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1347.261131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.261131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.861131 (E_RNA) where: Base-Base interactions energy: -768.629 where: short stacking energy: -321.071 Base-Backbone interact. energy: -2.549 local terms energy: -345.683087 where: bonds (distance) C4'-P energy: -80.173 bonds (distance) P-C4' energy: -70.713 flat angles C4'-P-C4' energy: -73.371 flat angles P-C4'-P energy: -50.386 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1359.626587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.626587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.826587 (E_RNA) where: Base-Base interactions energy: -764.261 where: short stacking energy: -325.831 Base-Backbone interact. energy: 0.606 local terms energy: -351.170918 where: bonds (distance) C4'-P energy: -65.314 bonds (distance) P-C4' energy: -68.242 flat angles C4'-P-C4' energy: -78.137 flat angles P-C4'-P energy: -54.178 tors. eta vs tors. theta energy: -85.300 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1305.401111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.401111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.201111 (E_RNA) where: Base-Base interactions energy: -735.047 where: short stacking energy: -319.022 Base-Backbone interact. energy: -0.156 local terms energy: -355.998160 where: bonds (distance) C4'-P energy: -72.491 bonds (distance) P-C4' energy: -68.367 flat angles C4'-P-C4' energy: -80.711 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -80.606 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1210.548553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.548553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.748553 (E_RNA) where: Base-Base interactions energy: -685.823 where: short stacking energy: -292.546 Base-Backbone interact. energy: -0.980 local terms energy: -305.945700 where: bonds (distance) C4'-P energy: -55.647 bonds (distance) P-C4' energy: -74.222 flat angles C4'-P-C4' energy: -65.536 flat angles P-C4'-P energy: -45.999 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1165.909667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.909667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.709667 (E_RNA) where: Base-Base interactions energy: -641.930 where: short stacking energy: -269.009 Base-Backbone interact. energy: -2.546 local terms energy: -307.233827 where: bonds (distance) C4'-P energy: -66.710 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -77.124 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -995.971301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.971301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.371301 (E_RNA) where: Base-Base interactions energy: -558.040 where: short stacking energy: -222.993 Base-Backbone interact. energy: 1.802 local terms energy: -283.134015 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -41.350 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -975.415093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.415093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.815093 (E_RNA) where: Base-Base interactions energy: -556.874 where: short stacking energy: -215.282 Base-Backbone interact. energy: 13.647 local terms energy: -257.588209 where: bonds (distance) C4'-P energy: -49.518 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1498.199459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.199459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.999459 (E_RNA) where: Base-Base interactions energy: -867.787 where: short stacking energy: -373.614 Base-Backbone interact. energy: -2.960 local terms energy: -395.252410 where: bonds (distance) C4'-P energy: -80.604 bonds (distance) P-C4' energy: -75.687 flat angles C4'-P-C4' energy: -85.296 flat angles P-C4'-P energy: -54.298 tors. eta vs tors. theta energy: -99.366 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1460.935616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.935616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.135616 (E_RNA) where: Base-Base interactions energy: -862.018 where: short stacking energy: -338.540 Base-Backbone interact. energy: -4.444 local terms energy: -367.673520 where: bonds (distance) C4'-P energy: -73.199 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -80.759 flat angles P-C4'-P energy: -54.155 tors. eta vs tors. theta energy: -81.797 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1412.788703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.788703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.588703 (E_RNA) where: Base-Base interactions energy: -813.230 where: short stacking energy: -359.521 Base-Backbone interact. energy: -1.013 local terms energy: -375.345780 where: bonds (distance) C4'-P energy: -81.816 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -71.724 flat angles P-C4'-P energy: -58.502 tors. eta vs tors. theta energy: -102.418 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1349.351101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.351101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.951101 (E_RNA) where: Base-Base interactions energy: -778.841 where: short stacking energy: -310.079 Base-Backbone interact. energy: -2.072 local terms energy: -329.038609 where: bonds (distance) C4'-P energy: -69.291 bonds (distance) P-C4' energy: -62.841 flat angles C4'-P-C4' energy: -78.705 flat angles P-C4'-P energy: -44.893 tors. eta vs tors. theta energy: -73.308 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1282.341842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.341842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.941842 (E_RNA) where: Base-Base interactions energy: -708.730 where: short stacking energy: -280.266 Base-Backbone interact. energy: 0.848 local terms energy: -353.059405 where: bonds (distance) C4'-P energy: -73.376 bonds (distance) P-C4' energy: -85.982 flat angles C4'-P-C4' energy: -81.842 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1314.134807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.134807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.534807 (E_RNA) where: Base-Base interactions energy: -740.040 where: short stacking energy: -305.507 Base-Backbone interact. energy: -0.645 local terms energy: -335.850523 where: bonds (distance) C4'-P energy: -49.582 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -81.753 flat angles P-C4'-P energy: -57.991 tors. eta vs tors. theta energy: -78.357 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1174.187745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.187745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.787745 (E_RNA) where: Base-Base interactions energy: -641.836 where: short stacking energy: -259.466 Base-Backbone interact. energy: -5.274 local terms energy: -323.677994 where: bonds (distance) C4'-P energy: -74.020 bonds (distance) P-C4' energy: -70.345 flat angles C4'-P-C4' energy: -73.131 flat angles P-C4'-P energy: -52.107 tors. eta vs tors. theta energy: -54.075 Dist. restrs. and SS energy: -203.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1175.568188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.568188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.368188 (E_RNA) where: Base-Base interactions energy: -657.402 where: short stacking energy: -262.048 Base-Backbone interact. energy: 2.512 local terms energy: -297.478759 where: bonds (distance) C4'-P energy: -71.218 bonds (distance) P-C4' energy: -69.981 flat angles C4'-P-C4' energy: -70.386 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -996.321315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.321315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.521315 (E_RNA) where: Base-Base interactions energy: -561.086 where: short stacking energy: -246.092 Base-Backbone interact. energy: 2.073 local terms energy: -273.508633 where: bonds (distance) C4'-P energy: -53.619 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -46.079 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -975.970905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.970905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.770905 (E_RNA) where: Base-Base interactions energy: -535.000 where: short stacking energy: -223.447 Base-Backbone interact. energy: 4.295 local terms energy: -267.065989 where: bonds (distance) C4'-P energy: -59.195 bonds (distance) P-C4' energy: -66.259 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1480.131865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.131865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.531865 (E_RNA) where: Base-Base interactions energy: -845.513 where: short stacking energy: -381.611 Base-Backbone interact. energy: -1.184 local terms energy: -395.834082 where: bonds (distance) C4'-P energy: -79.972 bonds (distance) P-C4' energy: -68.126 flat angles C4'-P-C4' energy: -85.195 flat angles P-C4'-P energy: -56.651 tors. eta vs tors. theta energy: -105.889 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1473.559678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.559678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.759678 (E_RNA) where: Base-Base interactions energy: -844.748 where: short stacking energy: -342.935 Base-Backbone interact. energy: -1.891 local terms energy: -400.120984 where: bonds (distance) C4'-P energy: -84.401 bonds (distance) P-C4' energy: -81.476 flat angles C4'-P-C4' energy: -89.618 flat angles P-C4'-P energy: -47.325 tors. eta vs tors. theta energy: -97.301 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1401.754583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.754583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.154583 (E_RNA) where: Base-Base interactions energy: -794.335 where: short stacking energy: -352.874 Base-Backbone interact. energy: -0.462 local terms energy: -387.357749 where: bonds (distance) C4'-P energy: -72.836 bonds (distance) P-C4' energy: -75.594 flat angles C4'-P-C4' energy: -83.549 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -95.105 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1332.493200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.493200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.093200 (E_RNA) where: Base-Base interactions energy: -743.447 where: short stacking energy: -319.954 Base-Backbone interact. energy: -1.245 local terms energy: -366.400717 where: bonds (distance) C4'-P energy: -68.161 bonds (distance) P-C4' energy: -73.888 flat angles C4'-P-C4' energy: -87.848 flat angles P-C4'-P energy: -58.583 tors. eta vs tors. theta energy: -77.921 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1323.656117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.656117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.656117 (E_RNA) where: Base-Base interactions energy: -763.415 where: short stacking energy: -309.099 Base-Backbone interact. energy: -4.102 local terms energy: -322.138410 where: bonds (distance) C4'-P energy: -68.889 bonds (distance) P-C4' energy: -66.722 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -49.193 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1348.593474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.593474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.193474 (E_RNA) where: Base-Base interactions energy: -772.771 where: short stacking energy: -330.928 Base-Backbone interact. energy: 0.971 local terms energy: -337.393817 where: bonds (distance) C4'-P energy: -67.133 bonds (distance) P-C4' energy: -67.431 flat angles C4'-P-C4' energy: -76.429 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -87.765 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1288.975770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.975770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.575770 (E_RNA) where: Base-Base interactions energy: -717.743 where: short stacking energy: -301.897 Base-Backbone interact. energy: -2.811 local terms energy: -338.021698 where: bonds (distance) C4'-P energy: -64.441 bonds (distance) P-C4' energy: -73.877 flat angles C4'-P-C4' energy: -75.298 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -81.377 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1155.813351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.813351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.213351 (E_RNA) where: Base-Base interactions energy: -638.031 where: short stacking energy: -255.798 Base-Backbone interact. energy: 1.457 local terms energy: -299.639440 where: bonds (distance) C4'-P energy: -67.307 bonds (distance) P-C4' energy: -64.177 flat angles C4'-P-C4' energy: -64.461 flat angles P-C4'-P energy: -42.997 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1011.317704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.317704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.917704 (E_RNA) where: Base-Base interactions energy: -558.369 where: short stacking energy: -233.593 Base-Backbone interact. energy: -0.912 local terms energy: -293.636944 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -68.173 flat angles C4'-P-C4' energy: -73.752 flat angles P-C4'-P energy: -42.521 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -986.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.932844 (E_RNA) where: Base-Base interactions energy: -519.927 where: short stacking energy: -214.630 Base-Backbone interact. energy: -1.677 local terms energy: -285.329204 where: bonds (distance) C4'-P energy: -70.263 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -62.708 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1505.812092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.812092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.412092 (E_RNA) where: Base-Base interactions energy: -862.565 where: short stacking energy: -374.520 Base-Backbone interact. energy: -1.513 local terms energy: -411.334738 where: bonds (distance) C4'-P energy: -85.745 bonds (distance) P-C4' energy: -76.503 flat angles C4'-P-C4' energy: -84.213 flat angles P-C4'-P energy: -56.108 tors. eta vs tors. theta energy: -108.766 Dist. restrs. and SS energy: -230.400 (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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1427.756623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.756623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.956623 (E_RNA) where: Base-Base interactions energy: -840.845 where: short stacking energy: -325.813 Base-Backbone interact. energy: -3.819 local terms energy: -356.292696 where: bonds (distance) C4'-P energy: -69.346 bonds (distance) P-C4' energy: -77.790 flat angles C4'-P-C4' energy: -76.951 flat angles P-C4'-P energy: -44.582 tors. eta vs tors. theta energy: -87.624 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1402.013041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.013041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.613041 (E_RNA) where: Base-Base interactions energy: -791.013 where: short stacking energy: -359.340 Base-Backbone interact. energy: -2.261 local terms energy: -387.339273 where: bonds (distance) C4'-P energy: -79.928 bonds (distance) P-C4' energy: -67.737 flat angles C4'-P-C4' energy: -89.527 flat angles P-C4'-P energy: -54.836 tors. eta vs tors. theta energy: -95.312 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1343.248546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.248546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.048546 (E_RNA) where: Base-Base interactions energy: -766.315 where: short stacking energy: -338.534 Base-Backbone interact. energy: -2.518 local terms energy: -360.215740 where: bonds (distance) C4'-P energy: -73.345 bonds (distance) P-C4' energy: -66.887 flat angles C4'-P-C4' energy: -77.150 flat angles P-C4'-P energy: -46.650 tors. eta vs tors. theta energy: -96.184 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1375.947394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.947394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.747394 (E_RNA) where: Base-Base interactions energy: -785.657 where: short stacking energy: -334.119 Base-Backbone interact. energy: -3.286 local terms energy: -345.804345 where: bonds (distance) C4'-P energy: -72.850 bonds (distance) P-C4' energy: -54.813 flat angles C4'-P-C4' energy: -71.519 flat angles P-C4'-P energy: -55.556 tors. eta vs tors. theta energy: -91.066 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1301.847621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.847621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.447621 (E_RNA) where: Base-Base interactions energy: -748.902 where: short stacking energy: -309.696 Base-Backbone interact. energy: -1.169 local terms energy: -312.377147 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -70.625 flat angles C4'-P-C4' energy: -72.850 flat angles P-C4'-P energy: -40.522 tors. eta vs tors. theta energy: -70.192 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1265.641563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.641563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.841563 (E_RNA) where: Base-Base interactions energy: -717.534 where: short stacking energy: -289.012 Base-Backbone interact. energy: -1.517 local terms energy: -319.790966 where: bonds (distance) C4'-P energy: -69.255 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -67.902 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -75.736 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1172.186399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.186399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.586399 (E_RNA) where: Base-Base interactions energy: -636.349 where: short stacking energy: -256.483 Base-Backbone interact. energy: 1.290 local terms energy: -317.527452 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -81.977 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -57.239 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1043.917073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.917073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.317073 (E_RNA) where: Base-Base interactions energy: -590.042 where: short stacking energy: -242.547 Base-Backbone interact. energy: 1.462 local terms energy: -271.737158 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -975.042350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.042350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.442350 (E_RNA) where: Base-Base interactions energy: -537.880 where: short stacking energy: -234.947 Base-Backbone interact. energy: -2.045 local terms energy: -278.517719 where: bonds (distance) C4'-P energy: -66.250 bonds (distance) P-C4' energy: -60.451 flat angles C4'-P-C4' energy: -66.344 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -156.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1513.569886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.569886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.169886 (E_RNA) where: Base-Base interactions energy: -869.192 where: short stacking energy: -360.052 Base-Backbone interact. energy: -2.678 local terms energy: -411.299114 where: bonds (distance) C4'-P energy: -84.306 bonds (distance) P-C4' energy: -83.464 flat angles C4'-P-C4' energy: -85.233 flat angles P-C4'-P energy: -58.106 tors. eta vs tors. theta energy: -100.189 Dist. restrs. and SS energy: -230.400 (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: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1437.499738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.499738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.899738 (E_RNA) where: Base-Base interactions energy: -843.721 where: short stacking energy: -342.958 Base-Backbone interact. energy: 1.967 local terms energy: -367.145634 where: bonds (distance) C4'-P energy: -67.494 bonds (distance) P-C4' energy: -79.320 flat angles C4'-P-C4' energy: -74.536 flat angles P-C4'-P energy: -46.822 tors. eta vs tors. theta energy: -98.974 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1399.222960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.222960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.622960 (E_RNA) where: Base-Base interactions energy: -797.839 where: short stacking energy: -350.564 Base-Backbone interact. energy: -1.389 local terms energy: -371.395196 where: bonds (distance) C4'-P energy: -58.742 bonds (distance) P-C4' energy: -70.425 flat angles C4'-P-C4' energy: -86.116 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -99.974 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1425.329719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.329719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.929719 (E_RNA) where: Base-Base interactions energy: -813.952 where: short stacking energy: -356.560 Base-Backbone interact. energy: -1.087 local terms energy: -370.890425 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -74.169 flat angles C4'-P-C4' energy: -86.659 flat angles P-C4'-P energy: -56.831 tors. eta vs tors. theta energy: -90.425 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1322.991994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.991994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.391994 (E_RNA) where: Base-Base interactions energy: -758.774 where: short stacking energy: -322.743 Base-Backbone interact. energy: 3.131 local terms energy: -347.749394 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -67.144 flat angles C4'-P-C4' energy: -81.211 flat angles P-C4'-P energy: -55.973 tors. eta vs tors. theta energy: -75.825 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1318.172111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.172111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.572111 (E_RNA) where: Base-Base interactions energy: -753.358 where: short stacking energy: -305.565 Base-Backbone interact. energy: 1.602 local terms energy: -328.815960 where: bonds (distance) C4'-P energy: -79.246 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -79.978 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -79.122 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1291.279499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.279499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.679499 (E_RNA) where: Base-Base interactions energy: -722.990 where: short stacking energy: -303.874 Base-Backbone interact. energy: -0.753 local terms energy: -338.937009 where: bonds (distance) C4'-P energy: -75.909 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -69.081 flat angles P-C4'-P energy: -55.268 tors. eta vs tors. theta energy: -72.218 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1178.158331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.158331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.758331 (E_RNA) where: Base-Base interactions energy: -655.293 where: short stacking energy: -259.846 Base-Backbone interact. energy: 1.429 local terms energy: -302.894671 where: bonds (distance) C4'-P energy: -58.652 bonds (distance) P-C4' energy: -63.725 flat angles C4'-P-C4' energy: -76.114 flat angles P-C4'-P energy: -41.811 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1047.782366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.782366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.582366 (E_RNA) where: Base-Base interactions energy: -576.369 where: short stacking energy: -242.661 Base-Backbone interact. energy: -2.137 local terms energy: -273.075732 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -994.650316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.650316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.850316 (E_RNA) where: Base-Base interactions energy: -549.041 where: short stacking energy: -226.606 Base-Backbone interact. energy: -1.684 local terms energy: -271.125072 where: bonds (distance) C4'-P energy: -60.270 bonds (distance) P-C4' energy: -68.703 flat angles C4'-P-C4' energy: -58.261 flat angles P-C4'-P energy: -43.917 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1530.858155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.858155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.458155 (E_RNA) where: Base-Base interactions energy: -877.132 where: short stacking energy: -373.905 Base-Backbone interact. energy: 0.075 local terms energy: -423.401157 where: bonds (distance) C4'-P energy: -84.328 bonds (distance) P-C4' energy: -84.097 flat angles C4'-P-C4' energy: -87.590 flat angles P-C4'-P energy: -64.965 tors. eta vs tors. theta energy: -102.420 Dist. restrs. and SS energy: -230.400 (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: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1461.395420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.395420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.795420 (E_RNA) where: Base-Base interactions energy: -851.287 where: short stacking energy: -329.798 Base-Backbone interact. energy: -2.226 local terms energy: -379.282478 where: bonds (distance) C4'-P energy: -75.134 bonds (distance) P-C4' energy: -81.621 flat angles C4'-P-C4' energy: -78.627 flat angles P-C4'-P energy: -52.282 tors. eta vs tors. theta energy: -91.619 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1449.665728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.665728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.065728 (E_RNA) where: Base-Base interactions energy: -818.254 where: short stacking energy: -354.026 Base-Backbone interact. energy: 0.429 local terms energy: -394.241557 where: bonds (distance) C4'-P energy: -73.994 bonds (distance) P-C4' energy: -83.094 flat angles C4'-P-C4' energy: -84.183 flat angles P-C4'-P energy: -60.299 tors. eta vs tors. theta energy: -92.671 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1400.722432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.722432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.322432 (E_RNA) where: Base-Base interactions energy: -784.971 where: short stacking energy: -343.597 Base-Backbone interact. energy: -0.747 local terms energy: -384.604528 where: bonds (distance) C4'-P energy: -70.017 bonds (distance) P-C4' energy: -75.709 flat angles C4'-P-C4' energy: -74.004 flat angles P-C4'-P energy: -59.308 tors. eta vs tors. theta energy: -105.567 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1354.250559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.250559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.850559 (E_RNA) where: Base-Base interactions energy: -789.318 where: short stacking energy: -334.082 Base-Backbone interact. energy: 0.142 local terms energy: -343.675135 where: bonds (distance) C4'-P energy: -60.727 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -78.624 flat angles P-C4'-P energy: -48.630 tors. eta vs tors. theta energy: -85.542 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1328.350812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.350812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.550812 (E_RNA) where: Base-Base interactions energy: -754.539 where: short stacking energy: -300.962 Base-Backbone interact. energy: -4.484 local terms energy: -333.527887 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -78.453 flat angles C4'-P-C4' energy: -72.202 flat angles P-C4'-P energy: -55.484 tors. eta vs tors. theta energy: -67.167 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1299.424939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.424939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.424939 (E_RNA) where: Base-Base interactions energy: -747.097 where: short stacking energy: -314.724 Base-Backbone interact. energy: -3.205 local terms energy: -315.123095 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -38.971 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1150.898378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.098378 (E_RNA) where: Base-Base interactions energy: -642.333 where: short stacking energy: -272.215 Base-Backbone interact. energy: -2.234 local terms energy: -288.531006 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -54.355 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -62.464 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1086.051500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.051500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.851500 (E_RNA) where: Base-Base interactions energy: -613.539 where: short stacking energy: -263.109 Base-Backbone interact. energy: 0.880 local terms energy: -277.191971 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -67.592 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: -196.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -940.954503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.954503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.154503 (E_RNA) where: Base-Base interactions energy: -517.754 where: short stacking energy: -202.591 Base-Backbone interact. energy: 0.058 local terms energy: -250.459192 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1488.954294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.954294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.354294 (E_RNA) where: Base-Base interactions energy: -872.542 where: short stacking energy: -388.040 Base-Backbone interact. energy: 1.467 local terms energy: -389.279316 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -77.252 flat angles C4'-P-C4' energy: -80.072 flat angles P-C4'-P energy: -56.274 tors. eta vs tors. theta energy: -108.478 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1467.913542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.913542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.913542 (E_RNA) where: Base-Base interactions energy: -863.747 where: short stacking energy: -360.565 Base-Backbone interact. energy: -1.677 local terms energy: -377.489455 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -78.555 flat angles C4'-P-C4' energy: -80.651 flat angles P-C4'-P energy: -54.035 tors. eta vs tors. theta energy: -88.431 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1424.128042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.128042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.128042 (E_RNA) where: Base-Base interactions energy: -812.001 where: short stacking energy: -354.198 Base-Backbone interact. energy: -3.206 local terms energy: -365.920387 where: bonds (distance) C4'-P energy: -59.330 bonds (distance) P-C4' energy: -75.483 flat angles C4'-P-C4' energy: -78.202 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1382.636938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.636938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.436938 (E_RNA) where: Base-Base interactions energy: -785.510 where: short stacking energy: -352.110 Base-Backbone interact. energy: -4.085 local terms energy: -369.842145 where: bonds (distance) C4'-P energy: -71.632 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -78.699 flat angles P-C4'-P energy: -55.642 tors. eta vs tors. theta energy: -91.996 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1339.956040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.956040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.956040 (E_RNA) where: Base-Base interactions energy: -762.075 where: short stacking energy: -334.750 Base-Backbone interact. energy: -3.676 local terms energy: -349.205896 where: bonds (distance) C4'-P energy: -68.978 bonds (distance) P-C4' energy: -68.528 flat angles C4'-P-C4' energy: -76.349 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -87.444 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1357.076722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.076722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.676722 (E_RNA) where: Base-Base interactions energy: -771.688 where: short stacking energy: -320.263 Base-Backbone interact. energy: -1.386 local terms energy: -344.602964 where: bonds (distance) C4'-P energy: -72.008 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -71.884 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -86.851 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1297.636550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.636550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.836550 (E_RNA) where: Base-Base interactions energy: -726.626 where: short stacking energy: -291.234 Base-Backbone interact. energy: -1.859 local terms energy: -333.351191 where: bonds (distance) C4'-P energy: -62.357 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -76.644 flat angles P-C4'-P energy: -49.601 tors. eta vs tors. theta energy: -73.558 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1213.709000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.709000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.309000 (E_RNA) where: Base-Base interactions energy: -688.496 where: short stacking energy: -285.032 Base-Backbone interact. energy: -0.939 local terms energy: -302.873987 where: bonds (distance) C4'-P energy: -61.037 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -71.896 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1079.815629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.815629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.815629 (E_RNA) where: Base-Base interactions energy: -617.102 where: short stacking energy: -255.989 Base-Backbone interact. energy: -0.731 local terms energy: -263.981684 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -64.714 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -39.806 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: -198.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1006.681864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.681864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.681864 (E_RNA) where: Base-Base interactions energy: -545.903 where: short stacking energy: -208.845 Base-Backbone interact. energy: -2.330 local terms energy: -278.448413 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -69.545 flat angles C4'-P-C4' energy: -72.328 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1514.148947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.148947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.348947 (E_RNA) where: Base-Base interactions energy: -898.340 where: short stacking energy: -360.533 Base-Backbone interact. energy: -1.080 local terms energy: -387.929664 where: bonds (distance) C4'-P energy: -71.885 bonds (distance) P-C4' energy: -70.837 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -98.868 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1483.402044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.402044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.802044 (E_RNA) where: Base-Base interactions energy: -853.077 where: short stacking energy: -359.345 Base-Backbone interact. energy: -4.363 local terms energy: -388.362022 where: bonds (distance) C4'-P energy: -74.094 bonds (distance) P-C4' energy: -77.063 flat angles C4'-P-C4' energy: -78.552 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -107.245 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1457.090588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.090588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.290588 (E_RNA) where: Base-Base interactions energy: -825.675 where: short stacking energy: -355.085 Base-Backbone interact. energy: -1.519 local terms energy: -385.096320 where: bonds (distance) C4'-P energy: -75.395 bonds (distance) P-C4' energy: -76.753 flat angles C4'-P-C4' energy: -85.178 flat angles P-C4'-P energy: -48.765 tors. eta vs tors. theta energy: -99.005 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1372.073614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.073614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.673614 (E_RNA) where: Base-Base interactions energy: -785.713 where: short stacking energy: -330.811 Base-Backbone interact. energy: -2.497 local terms energy: -353.463505 where: bonds (distance) C4'-P energy: -61.245 bonds (distance) P-C4' energy: -70.430 flat angles C4'-P-C4' energy: -79.525 flat angles P-C4'-P energy: -59.056 tors. eta vs tors. theta energy: -83.208 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1383.701640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.701640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.901640 (E_RNA) where: Base-Base interactions energy: -803.328 where: short stacking energy: -347.640 Base-Backbone interact. energy: -1.342 local terms energy: -343.231273 where: bonds (distance) C4'-P energy: -81.621 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -85.144 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1324.102964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.102964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.502964 (E_RNA) where: Base-Base interactions energy: -733.427 where: short stacking energy: -303.561 Base-Backbone interact. energy: -3.270 local terms energy: -358.805552 where: bonds (distance) C4'-P energy: -64.079 bonds (distance) P-C4' energy: -75.123 flat angles C4'-P-C4' energy: -86.189 flat angles P-C4'-P energy: -52.983 tors. eta vs tors. theta energy: -80.432 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1288.124789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.124789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.724789 (E_RNA) where: Base-Base interactions energy: -741.319 where: short stacking energy: -288.645 Base-Backbone interact. energy: 3.909 local terms energy: -311.314619 where: bonds (distance) C4'-P energy: -59.845 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -52.081 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1216.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.146486 (E_RNA) where: Base-Base interactions energy: -695.445 where: short stacking energy: -265.359 Base-Backbone interact. energy: 0.033 local terms energy: -292.733883 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -50.543 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1162.593044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.593044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.193044 (E_RNA) where: Base-Base interactions energy: -634.300 where: short stacking energy: -245.036 Base-Backbone interact. energy: 8.324 local terms energy: -306.217079 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -73.721 flat angles C4'-P-C4' energy: -72.382 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -55.663 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -993.766384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.766384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.366384 (E_RNA) where: Base-Base interactions energy: -548.379 where: short stacking energy: -218.997 Base-Backbone interact. energy: -3.726 local terms energy: -256.261400 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -71.005 flat angles P-C4'-P energy: -34.246 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1519.624501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.624501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.824501 (E_RNA) where: Base-Base interactions energy: -886.559 where: short stacking energy: -369.885 Base-Backbone interact. energy: -5.379 local terms energy: -400.886555 where: bonds (distance) C4'-P energy: -84.654 bonds (distance) P-C4' energy: -74.394 flat angles C4'-P-C4' energy: -89.203 flat angles P-C4'-P energy: -51.531 tors. eta vs tors. theta energy: -101.105 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1475.130536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.130536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.330536 (E_RNA) where: Base-Base interactions energy: -852.025 where: short stacking energy: -356.668 Base-Backbone interact. energy: -4.642 local terms energy: -382.663854 where: bonds (distance) C4'-P energy: -73.162 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -81.489 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -108.998 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1471.177827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.177827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.177827 (E_RNA) where: Base-Base interactions energy: -843.529 where: short stacking energy: -362.793 Base-Backbone interact. energy: -1.668 local terms energy: -382.980800 where: bonds (distance) C4'-P energy: -79.784 bonds (distance) P-C4' energy: -72.840 flat angles C4'-P-C4' energy: -85.344 flat angles P-C4'-P energy: -50.524 tors. eta vs tors. theta energy: -94.490 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1424.811801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.811801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.411801 (E_RNA) where: Base-Base interactions energy: -815.903 where: short stacking energy: -336.997 Base-Backbone interact. energy: -1.228 local terms energy: -368.280655 where: bonds (distance) C4'-P energy: -67.668 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -71.291 flat angles P-C4'-P energy: -54.825 tors. eta vs tors. theta energy: -102.169 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1381.825730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.825730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.225730 (E_RNA) where: Base-Base interactions energy: -798.494 where: short stacking energy: -328.732 Base-Backbone interact. energy: 0.875 local terms energy: -355.606261 where: bonds (distance) C4'-P energy: -73.168 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -69.058 flat angles P-C4'-P energy: -54.291 tors. eta vs tors. theta energy: -88.528 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1292.923597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.923597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.323597 (E_RNA) where: Base-Base interactions energy: -731.526 where: short stacking energy: -300.210 Base-Backbone interact. energy: 4.227 local terms energy: -328.024407 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -71.611 flat angles C4'-P-C4' energy: -77.932 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -72.437 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1313.470742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.470742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.270742 (E_RNA) where: Base-Base interactions energy: -751.974 where: short stacking energy: -309.365 Base-Backbone interact. energy: 5.050 local terms energy: -334.346899 where: bonds (distance) C4'-P energy: -71.046 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -74.611 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -76.586 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1139.132182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.132182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.932182 (E_RNA) where: Base-Base interactions energy: -626.697 where: short stacking energy: -233.041 Base-Backbone interact. energy: 0.998 local terms energy: -290.233843 where: bonds (distance) C4'-P energy: -56.629 bonds (distance) P-C4' energy: -64.696 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -48.193 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1202.919575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.919575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.719575 (E_RNA) where: Base-Base interactions energy: -684.326 where: short stacking energy: -264.841 Base-Backbone interact. energy: 1.956 local terms energy: -297.348720 where: bonds (distance) C4'-P energy: -80.004 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -42.093 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1069.715681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.715681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.315681 (E_RNA) where: Base-Base interactions energy: -606.072 where: short stacking energy: -260.613 Base-Backbone interact. energy: 0.130 local terms energy: -251.372966 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -58.941 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1516.388657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.388657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.788657 (E_RNA) where: Base-Base interactions energy: -899.376 where: short stacking energy: -364.639 Base-Backbone interact. energy: -2.778 local terms energy: -385.634850 where: bonds (distance) C4'-P energy: -77.572 bonds (distance) P-C4' energy: -73.436 flat angles C4'-P-C4' energy: -80.740 flat angles P-C4'-P energy: -57.710 tors. eta vs tors. theta energy: -96.177 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1485.034838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.034838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.634838 (E_RNA) where: Base-Base interactions energy: -842.785 where: short stacking energy: -360.165 Base-Backbone interact. energy: -4.260 local terms energy: -398.590022 where: bonds (distance) C4'-P energy: -64.072 bonds (distance) P-C4' energy: -81.484 flat angles C4'-P-C4' energy: -91.993 flat angles P-C4'-P energy: -59.182 tors. eta vs tors. theta energy: -101.859 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1456.886360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.886360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.886360 (E_RNA) where: Base-Base interactions energy: -837.375 where: short stacking energy: -344.496 Base-Backbone interact. energy: -1.564 local terms energy: -374.947238 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -72.353 flat angles C4'-P-C4' energy: -79.490 flat angles P-C4'-P energy: -57.586 tors. eta vs tors. theta energy: -95.952 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1447.571664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.571664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.571664 (E_RNA) where: Base-Base interactions energy: -833.916 where: short stacking energy: -370.764 Base-Backbone interact. energy: -2.560 local terms energy: -368.095490 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -75.525 flat angles C4'-P-C4' energy: -78.019 flat angles P-C4'-P energy: -55.598 tors. eta vs tors. theta energy: -105.229 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1367.967847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.967847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.367847 (E_RNA) where: Base-Base interactions energy: -786.076 where: short stacking energy: -332.099 Base-Backbone interact. energy: -0.838 local terms energy: -352.454704 where: bonds (distance) C4'-P energy: -76.416 bonds (distance) P-C4' energy: -64.006 flat angles C4'-P-C4' energy: -83.237 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1320.987319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.987319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.587319 (E_RNA) where: Base-Base interactions energy: -751.522 where: short stacking energy: -299.797 Base-Backbone interact. energy: -0.404 local terms energy: -329.661468 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -64.632 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -62.254 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1332.511671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.511671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.511671 (E_RNA) where: Base-Base interactions energy: -749.106 where: short stacking energy: -308.895 Base-Backbone interact. energy: -6.235 local terms energy: -343.170955 where: bonds (distance) C4'-P energy: -67.759 bonds (distance) P-C4' energy: -64.533 flat angles C4'-P-C4' energy: -72.132 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -89.420 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1158.729959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.729959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.529959 (E_RNA) where: Base-Base interactions energy: -618.108 where: short stacking energy: -254.955 Base-Backbone interact. energy: -2.508 local terms energy: -323.913635 where: bonds (distance) C4'-P energy: -70.086 bonds (distance) P-C4' energy: -74.020 flat angles C4'-P-C4' energy: -76.363 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1209.763269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.763269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.763269 (E_RNA) where: Base-Base interactions energy: -663.789 where: short stacking energy: -267.703 Base-Backbone interact. energy: -1.620 local terms energy: -310.354176 where: bonds (distance) C4'-P energy: -64.869 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -48.137 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1151.619612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.619612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.619612 (E_RNA) where: Base-Base interactions energy: -661.033 where: short stacking energy: -275.262 Base-Backbone interact. energy: 1.183 local terms energy: -266.769348 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -61.869 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1515.210815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.210815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.010815 (E_RNA) where: Base-Base interactions energy: -888.387 where: short stacking energy: -363.727 Base-Backbone interact. energy: -2.663 local terms energy: -400.961462 where: bonds (distance) C4'-P energy: -84.103 bonds (distance) P-C4' energy: -81.101 flat angles C4'-P-C4' energy: -82.478 flat angles P-C4'-P energy: -58.661 tors. eta vs tors. theta energy: -94.619 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1502.462631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.462631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.262631 (E_RNA) where: Base-Base interactions energy: -857.546 where: short stacking energy: -368.387 Base-Backbone interact. energy: -1.898 local terms energy: -401.818651 where: bonds (distance) C4'-P energy: -79.674 bonds (distance) P-C4' energy: -72.392 flat angles C4'-P-C4' energy: -89.686 flat angles P-C4'-P energy: -53.795 tors. eta vs tors. theta energy: -106.272 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1459.193510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.193510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.193510 (E_RNA) where: Base-Base interactions energy: -835.533 where: short stacking energy: -363.473 Base-Backbone interact. energy: -1.646 local terms energy: -379.014477 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -75.896 flat angles C4'-P-C4' energy: -79.752 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -99.277 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1420.481994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.481994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.081994 (E_RNA) where: Base-Base interactions energy: -818.974 where: short stacking energy: -352.152 Base-Backbone interact. energy: -1.712 local terms energy: -360.396582 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -67.417 flat angles C4'-P-C4' energy: -73.149 flat angles P-C4'-P energy: -58.204 tors. eta vs tors. theta energy: -93.149 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1339.190794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.190794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.390794 (E_RNA) where: Base-Base interactions energy: -759.568 where: short stacking energy: -323.653 Base-Backbone interact. energy: -2.237 local terms energy: -350.585583 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -71.954 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -81.324 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1336.696928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.696928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.896928 (E_RNA) where: Base-Base interactions energy: -760.649 where: short stacking energy: -328.700 Base-Backbone interact. energy: -1.238 local terms energy: -339.009728 where: bonds (distance) C4'-P energy: -66.708 bonds (distance) P-C4' energy: -57.491 flat angles C4'-P-C4' energy: -74.840 flat angles P-C4'-P energy: -47.212 tors. eta vs tors. theta energy: -92.759 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1286.673938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.673938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.473938 (E_RNA) where: Base-Base interactions energy: -720.360 where: short stacking energy: -289.834 Base-Backbone interact. energy: 0.637 local terms energy: -325.751078 where: bonds (distance) C4'-P energy: -69.444 bonds (distance) P-C4' energy: -72.322 flat angles C4'-P-C4' energy: -67.518 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1250.191649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.191649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.391649 (E_RNA) where: Base-Base interactions energy: -693.312 where: short stacking energy: -266.560 Base-Backbone interact. energy: -1.671 local terms energy: -319.409243 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -67.057 flat angles P-C4'-P energy: -48.618 tors. eta vs tors. theta energy: -65.304 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1130.344910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.344910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.144910 (E_RNA) where: Base-Base interactions energy: -631.993 where: short stacking energy: -266.322 Base-Backbone interact. energy: -0.108 local terms energy: -275.043995 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -65.830 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1177.456942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.456942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.656942 (E_RNA) where: Base-Base interactions energy: -659.654 where: short stacking energy: -280.154 Base-Backbone interact. energy: 0.913 local terms energy: -300.916086 where: bonds (distance) C4'-P energy: -62.691 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -69.216 flat angles P-C4'-P energy: -46.164 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1514.289437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.289437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.689437 (E_RNA) where: Base-Base interactions energy: -892.785 where: short stacking energy: -355.910 Base-Backbone interact. energy: -0.212 local terms energy: -392.692668 where: bonds (distance) C4'-P energy: -79.038 bonds (distance) P-C4' energy: -73.642 flat angles C4'-P-C4' energy: -93.007 flat angles P-C4'-P energy: -54.318 tors. eta vs tors. theta energy: -92.688 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1538.932605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.932605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.932605 (E_RNA) where: Base-Base interactions energy: -885.851 where: short stacking energy: -384.926 Base-Backbone interact. energy: -2.665 local terms energy: -407.416568 where: bonds (distance) C4'-P energy: -79.600 bonds (distance) P-C4' energy: -72.163 flat angles C4'-P-C4' energy: -87.860 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -109.001 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1431.273802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.273802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.073802 (E_RNA) where: Base-Base interactions energy: -820.622 where: short stacking energy: -342.876 Base-Backbone interact. energy: -1.280 local terms energy: -368.171798 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -63.949 flat angles C4'-P-C4' energy: -80.797 flat angles P-C4'-P energy: -65.375 tors. eta vs tors. theta energy: -90.744 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1399.352766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.352766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.352766 (E_RNA) where: Base-Base interactions energy: -816.560 where: short stacking energy: -347.247 Base-Backbone interact. energy: -1.371 local terms energy: -347.421833 where: bonds (distance) C4'-P energy: -76.319 bonds (distance) P-C4' energy: -64.862 flat angles C4'-P-C4' energy: -78.975 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -87.993 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1349.622342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.622342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.022342 (E_RNA) where: Base-Base interactions energy: -763.145 where: short stacking energy: -323.613 Base-Backbone interact. energy: -1.034 local terms energy: -356.844106 where: bonds (distance) C4'-P energy: -68.294 bonds (distance) P-C4' energy: -71.577 flat angles C4'-P-C4' energy: -67.906 flat angles P-C4'-P energy: -62.085 tors. eta vs tors. theta energy: -86.982 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1294.387026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.387026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.187026 (E_RNA) where: Base-Base interactions energy: -724.662 where: short stacking energy: -301.111 Base-Backbone interact. energy: 5.626 local terms energy: -352.151491 where: bonds (distance) C4'-P energy: -69.561 bonds (distance) P-C4' energy: -82.411 flat angles C4'-P-C4' energy: -71.616 flat angles P-C4'-P energy: -52.222 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1265.075770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.075770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.875770 (E_RNA) where: Base-Base interactions energy: -714.028 where: short stacking energy: -289.246 Base-Backbone interact. energy: 4.956 local terms energy: -314.803573 where: bonds (distance) C4'-P energy: -67.570 bonds (distance) P-C4' energy: -63.701 flat angles C4'-P-C4' energy: -66.268 flat angles P-C4'-P energy: -59.504 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1245.672443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.672443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.272443 (E_RNA) where: Base-Base interactions energy: -726.888 where: short stacking energy: -297.909 Base-Backbone interact. energy: -0.881 local terms energy: -287.503522 where: bonds (distance) C4'-P energy: -62.257 bonds (distance) P-C4' energy: -35.708 flat angles C4'-P-C4' energy: -75.962 flat angles P-C4'-P energy: -44.248 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1181.081352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.081352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.081352 (E_RNA) where: Base-Base interactions energy: -641.243 where: short stacking energy: -259.455 Base-Backbone interact. energy: 0.720 local terms energy: -315.558609 where: bonds (distance) C4'-P energy: -69.596 bonds (distance) P-C4' energy: -70.165 flat angles C4'-P-C4' energy: -70.163 flat angles P-C4'-P energy: -45.178 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1144.419456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.419456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.419456 (E_RNA) where: Base-Base interactions energy: -623.402 where: short stacking energy: -246.257 Base-Backbone interact. energy: 0.902 local terms energy: -296.919385 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -64.465 flat angles C4'-P-C4' energy: -67.098 flat angles P-C4'-P energy: -54.534 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1497.720136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.720136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.120136 (E_RNA) where: Base-Base interactions energy: -881.709 where: short stacking energy: -345.164 Base-Backbone interact. energy: -2.200 local terms energy: -385.211322 where: bonds (distance) C4'-P energy: -76.766 bonds (distance) P-C4' energy: -69.870 flat angles C4'-P-C4' energy: -91.124 flat angles P-C4'-P energy: -57.262 tors. eta vs tors. theta energy: -90.189 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1542.877533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.877533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.077533 (E_RNA) where: Base-Base interactions energy: -896.002 where: short stacking energy: -398.575 Base-Backbone interact. energy: -1.481 local terms energy: -400.594622 where: bonds (distance) C4'-P energy: -70.483 bonds (distance) P-C4' energy: -79.001 flat angles C4'-P-C4' energy: -87.480 flat angles P-C4'-P energy: -52.614 tors. eta vs tors. theta energy: -111.016 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1454.173566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.173566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.173566 (E_RNA) where: Base-Base interactions energy: -822.112 where: short stacking energy: -370.618 Base-Backbone interact. energy: -4.613 local terms energy: -384.448740 where: bonds (distance) C4'-P energy: -80.556 bonds (distance) P-C4' energy: -72.549 flat angles C4'-P-C4' energy: -81.148 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -104.089 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1418.342418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.342418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.742418 (E_RNA) where: Base-Base interactions energy: -818.619 where: short stacking energy: -350.013 Base-Backbone interact. energy: 0.628 local terms energy: -362.751688 where: bonds (distance) C4'-P energy: -76.599 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -79.168 flat angles P-C4'-P energy: -51.776 tors. eta vs tors. theta energy: -98.505 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1334.178704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.178704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.778704 (E_RNA) where: Base-Base interactions energy: -740.516 where: short stacking energy: -312.817 Base-Backbone interact. energy: -1.890 local terms energy: -352.372359 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -84.600 flat angles P-C4'-P energy: -51.315 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1323.093708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.093708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.293708 (E_RNA) where: Base-Base interactions energy: -748.995 where: short stacking energy: -312.649 Base-Backbone interact. energy: -2.061 local terms energy: -345.237896 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -74.768 flat angles C4'-P-C4' energy: -84.248 flat angles P-C4'-P energy: -48.073 tors. eta vs tors. theta energy: -83.156 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1289.963802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.963802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.563802 (E_RNA) where: Base-Base interactions energy: -727.330 where: short stacking energy: -305.281 Base-Backbone interact. energy: -0.840 local terms energy: -322.393680 where: bonds (distance) C4'-P energy: -61.766 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -72.664 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -83.338 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1215.541996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.541996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.941996 (E_RNA) where: Base-Base interactions energy: -679.749 where: short stacking energy: -276.088 Base-Backbone interact. energy: -1.423 local terms energy: -305.769312 where: bonds (distance) C4'-P energy: -70.443 bonds (distance) P-C4' energy: -66.282 flat angles C4'-P-C4' energy: -78.269 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -57.979 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1206.880960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.880960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.480960 (E_RNA) where: Base-Base interactions energy: -689.906 where: short stacking energy: -267.711 Base-Backbone interact. energy: -2.845 local terms energy: -283.729697 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -75.946 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1110.377226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.377226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.777226 (E_RNA) where: Base-Base interactions energy: -625.387 where: short stacking energy: -249.597 Base-Backbone interact. energy: 1.357 local terms energy: -266.747159 where: bonds (distance) C4'-P energy: -52.898 bonds (distance) P-C4' energy: -55.359 flat angles C4'-P-C4' energy: -66.180 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1557.354808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.354808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.554808 (E_RNA) where: Base-Base interactions energy: -891.164 where: short stacking energy: -382.367 Base-Backbone interact. energy: -4.861 local terms energy: -416.529377 where: bonds (distance) C4'-P energy: -84.223 bonds (distance) P-C4' energy: -80.367 flat angles C4'-P-C4' energy: -88.503 flat angles P-C4'-P energy: -62.248 tors. eta vs tors. theta energy: -101.188 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1477.893811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.893811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.493811 (E_RNA) where: Base-Base interactions energy: -881.421 where: short stacking energy: -361.507 Base-Backbone interact. energy: -3.276 local terms energy: -362.796219 where: bonds (distance) C4'-P energy: -74.141 bonds (distance) P-C4' energy: -72.393 flat angles C4'-P-C4' energy: -82.116 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -89.973 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1446.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.955755 (E_RNA) where: Base-Base interactions energy: -820.774 where: short stacking energy: -370.426 Base-Backbone interact. energy: -2.555 local terms energy: -380.626139 where: bonds (distance) C4'-P energy: -71.284 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -88.682 flat angles P-C4'-P energy: -51.453 tors. eta vs tors. theta energy: -100.068 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1407.036093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.036093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.036093 (E_RNA) where: Base-Base interactions energy: -795.064 where: short stacking energy: -338.927 Base-Backbone interact. energy: -0.662 local terms energy: -368.310217 where: bonds (distance) C4'-P energy: -73.941 bonds (distance) P-C4' energy: -76.244 flat angles C4'-P-C4' energy: -75.055 flat angles P-C4'-P energy: -50.485 tors. eta vs tors. theta energy: -92.585 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1370.353182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.353182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.153182 (E_RNA) where: Base-Base interactions energy: -812.079 where: short stacking energy: -346.417 Base-Backbone interact. energy: 0.179 local terms energy: -317.253738 where: bonds (distance) C4'-P energy: -64.128 bonds (distance) P-C4' energy: -66.838 flat angles C4'-P-C4' energy: -68.611 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -79.234 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1321.368410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.368410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.768410 (E_RNA) where: Base-Base interactions energy: -735.859 where: short stacking energy: -300.903 Base-Backbone interact. energy: -4.941 local terms energy: -351.968736 where: bonds (distance) C4'-P energy: -70.128 bonds (distance) P-C4' energy: -67.755 flat angles C4'-P-C4' energy: -77.237 flat angles P-C4'-P energy: -53.847 tors. eta vs tors. theta energy: -83.002 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1339.880375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.880375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.680375 (E_RNA) where: Base-Base interactions energy: -753.485 where: short stacking energy: -295.693 Base-Backbone interact. energy: -2.223 local terms energy: -342.972492 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -77.901 flat angles C4'-P-C4' energy: -71.935 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -83.290 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1243.539125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.539125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.339125 (E_RNA) where: Base-Base interactions energy: -708.977 where: short stacking energy: -298.078 Base-Backbone interact. energy: -2.653 local terms energy: -290.708543 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -55.512 flat angles C4'-P-C4' energy: -72.589 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -81.937 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1195.355922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.355922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.155922 (E_RNA) where: Base-Base interactions energy: -667.665 where: short stacking energy: -264.591 Base-Backbone interact. energy: 0.026 local terms energy: -295.516628 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1106.167748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.167748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.167748 (E_RNA) where: Base-Base interactions energy: -617.999 where: short stacking energy: -243.572 Base-Backbone interact. energy: -1.564 local terms energy: -270.605382 where: bonds (distance) C4'-P energy: -57.519 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1546.033444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.033444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.233444 (E_RNA) where: Base-Base interactions energy: -898.541 where: short stacking energy: -389.802 Base-Backbone interact. energy: -5.893 local terms energy: -396.798939 where: bonds (distance) C4'-P energy: -74.443 bonds (distance) P-C4' energy: -78.402 flat angles C4'-P-C4' energy: -83.895 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -100.313 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1491.606732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.606732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.806732 (E_RNA) where: Base-Base interactions energy: -878.176 where: short stacking energy: -354.775 Base-Backbone interact. energy: 4.102 local terms energy: -390.732221 where: bonds (distance) C4'-P energy: -70.789 bonds (distance) P-C4' energy: -81.459 flat angles C4'-P-C4' energy: -85.371 flat angles P-C4'-P energy: -57.030 tors. eta vs tors. theta energy: -96.082 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1458.747660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.747660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.747660 (E_RNA) where: Base-Base interactions energy: -834.566 where: short stacking energy: -371.593 Base-Backbone interact. energy: -2.440 local terms energy: -387.740897 where: bonds (distance) C4'-P energy: -74.309 bonds (distance) P-C4' energy: -64.485 flat angles C4'-P-C4' energy: -84.650 flat angles P-C4'-P energy: -60.369 tors. eta vs tors. theta energy: -103.928 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1386.832167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.832167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.032167 (E_RNA) where: Base-Base interactions energy: -773.609 where: short stacking energy: -335.324 Base-Backbone interact. energy: -1.360 local terms energy: -376.062977 where: bonds (distance) C4'-P energy: -67.700 bonds (distance) P-C4' energy: -69.498 flat angles C4'-P-C4' energy: -79.120 flat angles P-C4'-P energy: -68.128 tors. eta vs tors. theta energy: -91.617 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1350.305028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.305028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.305028 (E_RNA) where: Base-Base interactions energy: -755.981 where: short stacking energy: -308.210 Base-Backbone interact. energy: 2.037 local terms energy: -353.360411 where: bonds (distance) C4'-P energy: -69.274 bonds (distance) P-C4' energy: -65.679 flat angles C4'-P-C4' energy: -81.576 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -72.161 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1354.037439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.037439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.037439 (E_RNA) where: Base-Base interactions energy: -767.200 where: short stacking energy: -322.955 Base-Backbone interact. energy: -3.345 local terms energy: -340.492652 where: bonds (distance) C4'-P energy: -69.581 bonds (distance) P-C4' energy: -65.822 flat angles C4'-P-C4' energy: -76.028 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -85.049 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1290.291524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.291524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.491524 (E_RNA) where: Base-Base interactions energy: -761.363 where: short stacking energy: -312.806 Base-Backbone interact. energy: 1.512 local terms energy: -303.640226 where: bonds (distance) C4'-P energy: -67.166 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -66.872 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -76.109 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1264.711650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.711650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.311650 (E_RNA) where: Base-Base interactions energy: -734.907 where: short stacking energy: -299.027 Base-Backbone interact. energy: -2.251 local terms energy: -288.153730 where: bonds (distance) C4'-P energy: -52.789 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -69.758 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -68.861 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1179.512086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.512086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.312086 (E_RNA) where: Base-Base interactions energy: -659.569 where: short stacking energy: -241.194 Base-Backbone interact. energy: -0.885 local terms energy: -286.858436 where: bonds (distance) C4'-P energy: -71.076 bonds (distance) P-C4' energy: -56.349 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -49.853 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1185.766256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.766256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.566256 (E_RNA) where: Base-Base interactions energy: -661.405 where: short stacking energy: -258.595 Base-Backbone interact. energy: 3.113 local terms energy: -295.273945 where: bonds (distance) C4'-P energy: -68.812 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -66.759 flat angles P-C4'-P energy: -48.495 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1589.615659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.615659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.615659 (E_RNA) where: Base-Base interactions energy: -922.271 where: short stacking energy: -385.254 Base-Backbone interact. energy: 0.944 local terms energy: -425.288591 where: bonds (distance) C4'-P energy: -77.568 bonds (distance) P-C4' energy: -79.053 flat angles C4'-P-C4' energy: -93.842 flat angles P-C4'-P energy: -62.664 tors. eta vs tors. theta energy: -112.161 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1495.470105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.470105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.470105 (E_RNA) where: Base-Base interactions energy: -874.873 where: short stacking energy: -354.907 Base-Backbone interact. energy: -2.668 local terms energy: -392.928641 where: bonds (distance) C4'-P energy: -78.952 bonds (distance) P-C4' energy: -66.649 flat angles C4'-P-C4' energy: -87.799 flat angles P-C4'-P energy: -56.993 tors. eta vs tors. theta energy: -102.537 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1431.144077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.144077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.344077 (E_RNA) where: Base-Base interactions energy: -823.667 where: short stacking energy: -367.058 Base-Backbone interact. energy: -1.248 local terms energy: -361.428469 where: bonds (distance) C4'-P energy: -66.445 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -51.783 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1459.083262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.083262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.083262 (E_RNA) where: Base-Base interactions energy: -829.622 where: short stacking energy: -345.064 Base-Backbone interact. energy: -2.143 local terms energy: -384.317863 where: bonds (distance) C4'-P energy: -73.257 bonds (distance) P-C4' energy: -67.160 flat angles C4'-P-C4' energy: -81.944 flat angles P-C4'-P energy: -66.211 tors. eta vs tors. theta energy: -95.745 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1424.638450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.638450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.638450 (E_RNA) where: Base-Base interactions energy: -827.468 where: short stacking energy: -343.068 Base-Backbone interact. energy: -1.686 local terms energy: -361.484000 where: bonds (distance) C4'-P energy: -67.118 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -77.147 flat angles P-C4'-P energy: -56.881 tors. eta vs tors. theta energy: -95.251 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1364.356449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.356449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.756449 (E_RNA) where: Base-Base interactions energy: -792.753 where: short stacking energy: -329.942 Base-Backbone interact. energy: -0.218 local terms energy: -333.785265 where: bonds (distance) C4'-P energy: -59.013 bonds (distance) P-C4' energy: -68.843 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -50.012 tors. eta vs tors. theta energy: -88.354 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1291.322074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.322074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.122074 (E_RNA) where: Base-Base interactions energy: -721.003 where: short stacking energy: -293.627 Base-Backbone interact. energy: -0.083 local terms energy: -329.036059 where: bonds (distance) C4'-P energy: -68.542 bonds (distance) P-C4' energy: -65.119 flat angles C4'-P-C4' energy: -77.239 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1269.421553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.421553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.821553 (E_RNA) where: Base-Base interactions energy: -728.749 where: short stacking energy: -295.919 Base-Backbone interact. energy: -2.952 local terms energy: -309.121118 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -81.183 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -77.417 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1184.069101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.069101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.669101 (E_RNA) where: Base-Base interactions energy: -643.748 where: short stacking energy: -255.249 Base-Backbone interact. energy: 0.122 local terms energy: -310.043097 where: bonds (distance) C4'-P energy: -68.311 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -77.885 flat angles P-C4'-P energy: -46.659 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1228.678797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.678797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.078797 (E_RNA) where: Base-Base interactions energy: -686.735 where: short stacking energy: -272.535 Base-Backbone interact. energy: -0.060 local terms energy: -304.283168 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -60.810 flat angles C4'-P-C4' energy: -71.385 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -72.297 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1575.252469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.252469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.052469 (E_RNA) where: Base-Base interactions energy: -914.705 where: short stacking energy: -399.728 Base-Backbone interact. energy: -2.694 local terms energy: -416.652918 where: bonds (distance) C4'-P energy: -75.587 bonds (distance) P-C4' energy: -83.503 flat angles C4'-P-C4' energy: -85.906 flat angles P-C4'-P energy: -67.668 tors. eta vs tors. theta energy: -103.988 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1500.136929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.136929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.736929 (E_RNA) where: Base-Base interactions energy: -885.448 where: short stacking energy: -377.020 Base-Backbone interact. energy: -4.548 local terms energy: -388.741270 where: bonds (distance) C4'-P energy: -66.372 bonds (distance) P-C4' energy: -76.852 flat angles C4'-P-C4' energy: -94.396 flat angles P-C4'-P energy: -55.096 tors. eta vs tors. theta energy: -96.027 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1454.150867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.150867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.350867 (E_RNA) where: Base-Base interactions energy: -827.636 where: short stacking energy: -363.769 Base-Backbone interact. energy: -2.903 local terms energy: -378.811978 where: bonds (distance) C4'-P energy: -60.075 bonds (distance) P-C4' energy: -79.546 flat angles C4'-P-C4' energy: -82.450 flat angles P-C4'-P energy: -55.498 tors. eta vs tors. theta energy: -101.243 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1425.670874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.670874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.870874 (E_RNA) where: Base-Base interactions energy: -812.040 where: short stacking energy: -336.603 Base-Backbone interact. energy: -0.493 local terms energy: -377.337872 where: bonds (distance) C4'-P energy: -73.575 bonds (distance) P-C4' energy: -74.576 flat angles C4'-P-C4' energy: -76.463 flat angles P-C4'-P energy: -60.961 tors. eta vs tors. theta energy: -91.764 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1379.378717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.378717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.378717 (E_RNA) where: Base-Base interactions energy: -797.472 where: short stacking energy: -310.886 Base-Backbone interact. energy: -1.923 local terms energy: -336.983059 where: bonds (distance) C4'-P energy: -69.076 bonds (distance) P-C4' energy: -69.843 flat angles C4'-P-C4' energy: -65.751 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -89.151 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1379.146641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.146641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.546641 (E_RNA) where: Base-Base interactions energy: -785.055 where: short stacking energy: -340.436 Base-Backbone interact. energy: -1.385 local terms energy: -355.107072 where: bonds (distance) C4'-P energy: -60.439 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -82.594 flat angles P-C4'-P energy: -54.867 tors. eta vs tors. theta energy: -90.175 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1327.796466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.796466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.596466 (E_RNA) where: Base-Base interactions energy: -744.807 where: short stacking energy: -316.142 Base-Backbone interact. energy: -0.184 local terms energy: -341.606037 where: bonds (distance) C4'-P energy: -69.738 bonds (distance) P-C4' energy: -62.501 flat angles C4'-P-C4' energy: -75.961 flat angles P-C4'-P energy: -48.874 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1222.153288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.153288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.153288 (E_RNA) where: Base-Base interactions energy: -696.619 where: short stacking energy: -274.083 Base-Backbone interact. energy: -0.742 local terms energy: -290.792390 where: bonds (distance) C4'-P energy: -66.533 bonds (distance) P-C4' energy: -52.968 flat angles C4'-P-C4' energy: -64.476 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -67.691 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1191.990810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.990810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.990810 (E_RNA) where: Base-Base interactions energy: -684.535 where: short stacking energy: -267.318 Base-Backbone interact. energy: -1.420 local terms energy: -290.036196 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -76.002 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1193.542785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.542785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.742785 (E_RNA) where: Base-Base interactions energy: -678.040 where: short stacking energy: -266.290 Base-Backbone interact. energy: 6.959 local terms energy: -286.661303 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -67.804 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -44.528 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1508.683940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.683940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.283940 (E_RNA) where: Base-Base interactions energy: -885.292 where: short stacking energy: -352.679 Base-Backbone interact. energy: -4.144 local terms energy: -388.848211 where: bonds (distance) C4'-P energy: -81.205 bonds (distance) P-C4' energy: -82.090 flat angles C4'-P-C4' energy: -77.983 flat angles P-C4'-P energy: -53.751 tors. eta vs tors. theta energy: -93.819 Dist. restrs. and SS energy: -230.400 (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: 46 Temperature: 0.950000 Total energy: -1548.654032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.654032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.054032 (E_RNA) where: Base-Base interactions energy: -897.744 where: short stacking energy: -375.930 Base-Backbone interact. energy: -1.845 local terms energy: -411.465212 where: bonds (distance) C4'-P energy: -70.995 bonds (distance) P-C4' energy: -72.757 flat angles C4'-P-C4' energy: -86.215 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -115.015 Dist. restrs. and SS energy: -237.600 (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: 46 Temperature: 1.000000 Total energy: -1443.855282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.855282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.255282 (E_RNA) where: Base-Base interactions energy: -835.086 where: short stacking energy: -367.095 Base-Backbone interact. energy: -3.255 local terms energy: -367.914316 where: bonds (distance) C4'-P energy: -71.908 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -78.768 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -98.663 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1457.253170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.253170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.453170 (E_RNA) where: Base-Base interactions energy: -840.823 where: short stacking energy: -349.912 Base-Backbone interact. energy: -0.555 local terms energy: -371.075267 where: bonds (distance) C4'-P energy: -69.289 bonds (distance) P-C4' energy: -66.675 flat angles C4'-P-C4' energy: -82.362 flat angles P-C4'-P energy: -55.900 tors. eta vs tors. theta energy: -96.849 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1397.813500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.813500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.013500 (E_RNA) where: Base-Base interactions energy: -786.634 where: short stacking energy: -325.169 Base-Backbone interact. energy: -1.757 local terms energy: -364.622890 where: bonds (distance) C4'-P energy: -66.212 bonds (distance) P-C4' energy: -73.521 flat angles C4'-P-C4' energy: -77.234 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -94.910 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1332.593454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.593454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.593454 (E_RNA) where: Base-Base interactions energy: -753.813 where: short stacking energy: -319.028 Base-Backbone interact. energy: -0.835 local terms energy: -343.944923 where: bonds (distance) C4'-P energy: -58.879 bonds (distance) P-C4' energy: -76.337 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -49.531 tors. eta vs tors. theta energy: -79.354 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1338.996054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.996054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.996054 (E_RNA) where: Base-Base interactions energy: -746.072 where: short stacking energy: -319.494 Base-Backbone interact. energy: -1.397 local terms energy: -348.527637 where: bonds (distance) C4'-P energy: -69.684 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -55.654 tors. eta vs tors. theta energy: -93.655 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1213.217341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.217341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.017341 (E_RNA) where: Base-Base interactions energy: -692.870 where: short stacking energy: -279.515 Base-Backbone interact. energy: -1.289 local terms energy: -295.858711 where: bonds (distance) C4'-P energy: -56.265 bonds (distance) P-C4' energy: -64.469 flat angles C4'-P-C4' energy: -73.105 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1213.195288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.195288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.595288 (E_RNA) where: Base-Base interactions energy: -662.617 where: short stacking energy: -282.784 Base-Backbone interact. energy: 0.947 local terms energy: -331.925246 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -67.967 flat angles C4'-P-C4' energy: -73.624 flat angles P-C4'-P energy: -51.965 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1185.444184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.444184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.644184 (E_RNA) where: Base-Base interactions energy: -675.545 where: short stacking energy: -284.986 Base-Backbone interact. energy: -2.548 local terms energy: -289.551344 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -66.526 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -60.764 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1503.275415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.275415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.875415 (E_RNA) where: Base-Base interactions energy: -888.801 where: short stacking energy: -359.543 Base-Backbone interact. energy: -2.747 local terms energy: -381.328313 where: bonds (distance) C4'-P energy: -73.932 bonds (distance) P-C4' energy: -80.370 flat angles C4'-P-C4' energy: -84.657 flat angles P-C4'-P energy: -50.916 tors. eta vs tors. theta energy: -91.453 Dist. restrs. and SS energy: -230.400 (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: 47 Temperature: 0.950000 Total energy: -1546.561620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.561620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.361620 (E_RNA) where: Base-Base interactions energy: -905.597 where: short stacking energy: -386.131 Base-Backbone interact. energy: -2.486 local terms energy: -397.277959 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -76.193 flat angles C4'-P-C4' energy: -92.168 flat angles P-C4'-P energy: -50.394 tors. eta vs tors. theta energy: -101.789 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1468.723241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.723241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.523241 (E_RNA) where: Base-Base interactions energy: -841.651 where: short stacking energy: -351.679 Base-Backbone interact. energy: -3.216 local terms energy: -382.656302 where: bonds (distance) C4'-P energy: -68.522 bonds (distance) P-C4' energy: -78.895 flat angles C4'-P-C4' energy: -89.090 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -95.026 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1439.908831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.908831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.908831 (E_RNA) where: Base-Base interactions energy: -828.287 where: short stacking energy: -370.412 Base-Backbone interact. energy: -0.679 local terms energy: -367.943547 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -80.681 flat angles P-C4'-P energy: -67.218 tors. eta vs tors. theta energy: -104.883 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1424.599774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.599774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.199774 (E_RNA) where: Base-Base interactions energy: -801.938 where: short stacking energy: -343.083 Base-Backbone interact. energy: -1.995 local terms energy: -381.267172 where: bonds (distance) C4'-P energy: -71.121 bonds (distance) P-C4' energy: -76.896 flat angles C4'-P-C4' energy: -83.807 flat angles P-C4'-P energy: -55.203 tors. eta vs tors. theta energy: -94.241 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1366.602520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.602520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.602520 (E_RNA) where: Base-Base interactions energy: -785.923 where: short stacking energy: -331.237 Base-Backbone interact. energy: -1.432 local terms energy: -336.247647 where: bonds (distance) C4'-P energy: -62.367 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -72.047 flat angles P-C4'-P energy: -49.233 tors. eta vs tors. theta energy: -97.793 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1350.357749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.357749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.357749 (E_RNA) where: Base-Base interactions energy: -757.138 where: short stacking energy: -307.547 Base-Backbone interact. energy: 0.225 local terms energy: -350.444506 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -51.893 tors. eta vs tors. theta energy: -86.570 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1246.095923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.095923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.495923 (E_RNA) where: Base-Base interactions energy: -702.803 where: short stacking energy: -272.327 Base-Backbone interact. energy: -1.644 local terms energy: -313.049003 where: bonds (distance) C4'-P energy: -65.298 bonds (distance) P-C4' energy: -67.085 flat angles C4'-P-C4' energy: -54.603 flat angles P-C4'-P energy: -52.173 tors. eta vs tors. theta energy: -73.890 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1225.403512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.403512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.003512 (E_RNA) where: Base-Base interactions energy: -686.714 where: short stacking energy: -283.098 Base-Backbone interact. energy: -2.014 local terms energy: -306.275554 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -76.433 flat angles P-C4'-P energy: -43.040 tors. eta vs tors. theta energy: -76.707 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1167.607493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.607493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.407493 (E_RNA) where: Base-Base interactions energy: -641.302 where: short stacking energy: -266.308 Base-Backbone interact. energy: -1.081 local terms energy: -311.024893 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -67.389 flat angles C4'-P-C4' energy: -70.539 flat angles P-C4'-P energy: -49.441 tors. eta vs tors. theta energy: -71.401 Dist. restrs. and SS energy: -214.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1563.912287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.912287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.112287 (E_RNA) where: Base-Base interactions energy: -893.080 where: short stacking energy: -385.764 Base-Backbone interact. energy: -1.293 local terms energy: -424.739556 where: bonds (distance) C4'-P energy: -73.236 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -90.958 flat angles P-C4'-P energy: -73.504 tors. eta vs tors. theta energy: -111.684 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1486.256793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.256793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.456793 (E_RNA) where: Base-Base interactions energy: -876.139 where: short stacking energy: -358.553 Base-Backbone interact. energy: -2.705 local terms energy: -380.613063 where: bonds (distance) C4'-P energy: -72.576 bonds (distance) P-C4' energy: -69.540 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -63.388 tors. eta vs tors. theta energy: -94.793 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1482.186701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.186701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.186701 (E_RNA) where: Base-Base interactions energy: -825.088 where: short stacking energy: -360.745 Base-Backbone interact. energy: -4.287 local terms energy: -409.811651 where: bonds (distance) C4'-P energy: -79.757 bonds (distance) P-C4' energy: -80.001 flat angles C4'-P-C4' energy: -80.927 flat angles P-C4'-P energy: -60.623 tors. eta vs tors. theta energy: -108.504 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1436.203900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.203900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.803900 (E_RNA) where: Base-Base interactions energy: -827.553 where: short stacking energy: -331.786 Base-Backbone interact. energy: 1.297 local terms energy: -370.547920 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -61.463 tors. eta vs tors. theta energy: -86.298 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1418.015251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.015251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.615251 (E_RNA) where: Base-Base interactions energy: -807.363 where: short stacking energy: -319.245 Base-Backbone interact. energy: -2.006 local terms energy: -369.246075 where: bonds (distance) C4'-P energy: -72.321 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -82.939 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -90.487 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1398.006139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.006139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.006139 (E_RNA) where: Base-Base interactions energy: -792.561 where: short stacking energy: -338.792 Base-Backbone interact. energy: -3.115 local terms energy: -359.329749 where: bonds (distance) C4'-P energy: -62.183 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -81.621 flat angles P-C4'-P energy: -52.574 tors. eta vs tors. theta energy: -103.040 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1342.919720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.919720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.919720 (E_RNA) where: Base-Base interactions energy: -759.300 where: short stacking energy: -325.266 Base-Backbone interact. energy: 1.571 local terms energy: -342.190725 where: bonds (distance) C4'-P energy: -68.180 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -75.021 flat angles P-C4'-P energy: -51.160 tors. eta vs tors. theta energy: -83.335 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1252.076424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.076424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.676424 (E_RNA) where: Base-Base interactions energy: -702.314 where: short stacking energy: -283.371 Base-Backbone interact. energy: -3.910 local terms energy: -306.452585 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -72.342 flat angles P-C4'-P energy: -54.185 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1210.378942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.378942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.578942 (E_RNA) where: Base-Base interactions energy: -673.464 where: short stacking energy: -265.835 Base-Backbone interact. energy: -0.722 local terms energy: -300.392869 where: bonds (distance) C4'-P energy: -65.671 bonds (distance) P-C4' energy: -72.372 flat angles C4'-P-C4' energy: -70.830 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1146.780268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.780268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.180268 (E_RNA) where: Base-Base interactions energy: -631.447 where: short stacking energy: -275.341 Base-Backbone interact. energy: -1.432 local terms energy: -294.301079 where: bonds (distance) C4'-P energy: -58.536 bonds (distance) P-C4' energy: -75.299 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1572.387852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.387852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.387852 (E_RNA) where: Base-Base interactions energy: -895.597 where: short stacking energy: -390.650 Base-Backbone interact. energy: -2.972 local terms energy: -430.818189 where: bonds (distance) C4'-P energy: -79.725 bonds (distance) P-C4' energy: -90.450 flat angles C4'-P-C4' energy: -94.620 flat angles P-C4'-P energy: -60.924 tors. eta vs tors. theta energy: -105.099 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1482.783784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.783784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.183784 (E_RNA) where: Base-Base interactions energy: -858.706 where: short stacking energy: -342.147 Base-Backbone interact. energy: -0.818 local terms energy: -394.659925 where: bonds (distance) C4'-P energy: -81.135 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -79.933 flat angles P-C4'-P energy: -56.186 tors. eta vs tors. theta energy: -92.202 Dist. restrs. and SS energy: -228.600 (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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1450.010527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.010527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.010527 (E_RNA) where: Base-Base interactions energy: -821.847 where: short stacking energy: -361.133 Base-Backbone interact. energy: -2.456 local terms energy: -382.707265 where: bonds (distance) C4'-P energy: -71.673 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -93.436 flat angles P-C4'-P energy: -44.845 tors. eta vs tors. theta energy: -104.204 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1444.261905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.261905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.261905 (E_RNA) where: Base-Base interactions energy: -834.714 where: short stacking energy: -357.787 Base-Backbone interact. energy: 0.605 local terms energy: -367.152424 where: bonds (distance) C4'-P energy: -68.905 bonds (distance) P-C4' energy: -74.136 flat angles C4'-P-C4' energy: -81.629 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -93.588 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1404.698821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.698821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.498821 (E_RNA) where: Base-Base interactions energy: -799.909 where: short stacking energy: -344.956 Base-Backbone interact. energy: -1.188 local terms energy: -362.401778 where: bonds (distance) C4'-P energy: -73.061 bonds (distance) P-C4' energy: -65.927 flat angles C4'-P-C4' energy: -84.294 flat angles P-C4'-P energy: -49.269 tors. eta vs tors. theta energy: -89.851 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1373.675112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.675112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.275112 (E_RNA) where: Base-Base interactions energy: -802.327 where: short stacking energy: -344.478 Base-Backbone interact. energy: -2.905 local terms energy: -329.042971 where: bonds (distance) C4'-P energy: -59.386 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -53.478 tors. eta vs tors. theta energy: -90.949 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1333.690066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.690066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.890066 (E_RNA) where: Base-Base interactions energy: -752.097 where: short stacking energy: -319.450 Base-Backbone interact. energy: -0.423 local terms energy: -336.370391 where: bonds (distance) C4'-P energy: -69.142 bonds (distance) P-C4' energy: -72.724 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -87.240 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1287.131251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.131251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.531251 (E_RNA) where: Base-Base interactions energy: -720.637 where: short stacking energy: -293.651 Base-Backbone interact. energy: -1.601 local terms energy: -327.293236 where: bonds (distance) C4'-P energy: -61.085 bonds (distance) P-C4' energy: -65.801 flat angles C4'-P-C4' energy: -74.682 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1243.183334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.183334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.183334 (E_RNA) where: Base-Base interactions energy: -694.259 where: short stacking energy: -282.084 Base-Backbone interact. energy: -2.518 local terms energy: -303.406666 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: -243.000 (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: 49 Temperature: 1.350000 Total energy: -1171.914474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.914474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.114474 (E_RNA) where: Base-Base interactions energy: -666.841 where: short stacking energy: -272.046 Base-Backbone interact. energy: 1.351 local terms energy: -288.625178 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -70.725 flat angles P-C4'-P energy: -53.469 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1539.287489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.287489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.487489 (E_RNA) where: Base-Base interactions energy: -906.569 where: short stacking energy: -393.117 Base-Backbone interact. energy: -3.819 local terms energy: -384.099773 where: bonds (distance) C4'-P energy: -66.301 bonds (distance) P-C4' energy: -76.490 flat angles C4'-P-C4' energy: -78.872 flat angles P-C4'-P energy: -53.824 tors. eta vs tors. theta energy: -108.614 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1464.671780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.671780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.471780 (E_RNA) where: Base-Base interactions energy: -848.546 where: short stacking energy: -355.816 Base-Backbone interact. energy: -3.418 local terms energy: -380.507933 where: bonds (distance) C4'-P energy: -74.352 bonds (distance) P-C4' energy: -78.473 flat angles C4'-P-C4' energy: -79.482 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -96.336 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1478.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.574396 (E_RNA) where: Base-Base interactions energy: -832.069 where: short stacking energy: -361.700 Base-Backbone interact. energy: -3.223 local terms energy: -400.282316 where: bonds (distance) C4'-P energy: -76.171 bonds (distance) P-C4' energy: -79.293 flat angles C4'-P-C4' energy: -89.736 flat angles P-C4'-P energy: -55.032 tors. eta vs tors. theta energy: -100.051 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1446.012530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.012530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.812530 (E_RNA) where: Base-Base interactions energy: -816.208 where: short stacking energy: -344.153 Base-Backbone interact. energy: -1.868 local terms energy: -386.736868 where: bonds (distance) C4'-P energy: -70.228 bonds (distance) P-C4' energy: -79.497 flat angles C4'-P-C4' energy: -78.998 flat angles P-C4'-P energy: -63.367 tors. eta vs tors. theta energy: -94.647 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1410.789498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.789498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.789498 (E_RNA) where: Base-Base interactions energy: -802.634 where: short stacking energy: -343.591 Base-Backbone interact. energy: 1.010 local terms energy: -366.164643 where: bonds (distance) C4'-P energy: -71.036 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -75.248 flat angles P-C4'-P energy: -57.102 tors. eta vs tors. theta energy: -90.942 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1376.446570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.446570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.646570 (E_RNA) where: Base-Base interactions energy: -797.606 where: short stacking energy: -334.963 Base-Backbone interact. energy: -0.222 local terms energy: -342.818676 where: bonds (distance) C4'-P energy: -72.608 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -81.215 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -70.988 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1303.676907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.676907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.076907 (E_RNA) where: Base-Base interactions energy: -732.233 where: short stacking energy: -307.622 Base-Backbone interact. energy: -1.707 local terms energy: -332.136575 where: bonds (distance) C4'-P energy: -75.872 bonds (distance) P-C4' energy: -65.786 flat angles C4'-P-C4' energy: -74.900 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -74.622 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1323.672278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.672278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.072278 (E_RNA) where: Base-Base interactions energy: -746.138 where: short stacking energy: -310.750 Base-Backbone interact. energy: 0.414 local terms energy: -340.348576 where: bonds (distance) C4'-P energy: -70.207 bonds (distance) P-C4' energy: -66.599 flat angles C4'-P-C4' energy: -66.475 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -94.797 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1249.896764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.896764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.896764 (E_RNA) where: Base-Base interactions energy: -697.033 where: short stacking energy: -281.535 Base-Backbone interact. energy: -2.628 local terms energy: -316.235444 where: bonds (distance) C4'-P energy: -65.441 bonds (distance) P-C4' energy: -71.693 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -66.587 Dist. restrs. and SS energy: -234.000 (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: 50 Temperature: 1.350000 Total energy: -1201.518816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.518816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.118816 (E_RNA) where: Base-Base interactions energy: -667.966 where: short stacking energy: -270.136 Base-Backbone interact. energy: -1.013 local terms energy: -320.140237 where: bonds (distance) C4'-P energy: -70.265 bonds (distance) P-C4' energy: -68.325 flat angles C4'-P-C4' energy: -69.198 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: -212.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1541.245240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.245240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.045240 (E_RNA) where: Base-Base interactions energy: -876.924 where: short stacking energy: -386.127 Base-Backbone interact. energy: -4.138 local terms energy: -418.982873 where: bonds (distance) C4'-P energy: -81.821 bonds (distance) P-C4' energy: -78.246 flat angles C4'-P-C4' energy: -90.977 flat angles P-C4'-P energy: -61.044 tors. eta vs tors. theta energy: -106.894 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1486.856263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.856263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.856263 (E_RNA) where: Base-Base interactions energy: -851.613 where: short stacking energy: -378.186 Base-Backbone interact. energy: 0.011 local terms energy: -392.254492 where: bonds (distance) C4'-P energy: -73.368 bonds (distance) P-C4' energy: -67.956 flat angles C4'-P-C4' energy: -86.991 flat angles P-C4'-P energy: -61.414 tors. eta vs tors. theta energy: -102.526 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1439.496409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.496409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.496409 (E_RNA) where: Base-Base interactions energy: -844.592 where: short stacking energy: -333.310 Base-Backbone interact. energy: -3.645 local terms energy: -366.259415 where: bonds (distance) C4'-P energy: -72.634 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -89.803 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -84.775 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1431.981898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.981898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.581898 (E_RNA) where: Base-Base interactions energy: -801.823 where: short stacking energy: -342.942 Base-Backbone interact. energy: -0.460 local terms energy: -390.298954 where: bonds (distance) C4'-P energy: -79.601 bonds (distance) P-C4' energy: -76.155 flat angles C4'-P-C4' energy: -75.202 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -100.462 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1437.065893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.065893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.065893 (E_RNA) where: Base-Base interactions energy: -808.836 where: short stacking energy: -337.469 Base-Backbone interact. energy: -1.189 local terms energy: -384.041453 where: bonds (distance) C4'-P energy: -72.727 bonds (distance) P-C4' energy: -73.519 flat angles C4'-P-C4' energy: -84.409 flat angles P-C4'-P energy: -54.536 tors. eta vs tors. theta energy: -98.851 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1324.954190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.954190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.754190 (E_RNA) where: Base-Base interactions energy: -751.251 where: short stacking energy: -308.333 Base-Backbone interact. energy: -1.628 local terms energy: -330.875059 where: bonds (distance) C4'-P energy: -61.788 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -55.458 tors. eta vs tors. theta energy: -88.755 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1343.028731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.028731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.628731 (E_RNA) where: Base-Base interactions energy: -761.765 where: short stacking energy: -338.061 Base-Backbone interact. energy: 0.341 local terms energy: -342.204919 where: bonds (distance) C4'-P energy: -66.042 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -77.956 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -89.963 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1318.344113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.344113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.344113 (E_RNA) where: Base-Base interactions energy: -746.338 where: short stacking energy: -304.380 Base-Backbone interact. energy: -1.395 local terms energy: -336.610757 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -76.833 flat angles C4'-P-C4' energy: -81.121 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -87.019 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1234.749606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.749606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.149606 (E_RNA) where: Base-Base interactions energy: -681.972 where: short stacking energy: -272.431 Base-Backbone interact. energy: -1.586 local terms energy: -322.591524 where: bonds (distance) C4'-P energy: -66.646 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -37.893 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1132.053477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.053477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.253477 (E_RNA) where: Base-Base interactions energy: -627.984 where: short stacking energy: -241.750 Base-Backbone interact. energy: -2.091 local terms energy: -284.179022 where: bonds (distance) C4'-P energy: -54.963 bonds (distance) P-C4' energy: -76.521 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: -217.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1550.434179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.434179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.434179 (E_RNA) where: Base-Base interactions energy: -899.635 where: short stacking energy: -396.365 Base-Backbone interact. energy: -6.108 local terms energy: -401.691168 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -77.480 flat angles C4'-P-C4' energy: -88.894 flat angles P-C4'-P energy: -52.612 tors. eta vs tors. theta energy: -113.390 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1487.270633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.270633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.870633 (E_RNA) where: Base-Base interactions energy: -839.708 where: short stacking energy: -370.261 Base-Backbone interact. energy: -2.286 local terms energy: -405.876637 where: bonds (distance) C4'-P energy: -85.484 bonds (distance) P-C4' energy: -77.262 flat angles C4'-P-C4' energy: -85.581 flat angles P-C4'-P energy: -48.889 tors. eta vs tors. theta energy: -108.661 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1477.955839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.955839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.355839 (E_RNA) where: Base-Base interactions energy: -860.983 where: short stacking energy: -360.657 Base-Backbone interact. energy: -2.058 local terms energy: -386.314912 where: bonds (distance) C4'-P energy: -69.937 bonds (distance) P-C4' energy: -83.746 flat angles C4'-P-C4' energy: -84.105 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -100.259 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1444.504638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.504638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.104638 (E_RNA) where: Base-Base interactions energy: -830.557 where: short stacking energy: -345.569 Base-Backbone interact. energy: -1.763 local terms energy: -372.785084 where: bonds (distance) C4'-P energy: -74.616 bonds (distance) P-C4' energy: -85.271 flat angles C4'-P-C4' energy: -82.625 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -89.143 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1408.172678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.172678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.172678 (E_RNA) where: Base-Base interactions energy: -807.538 where: short stacking energy: -361.087 Base-Backbone interact. energy: 0.061 local terms energy: -357.695702 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -70.000 flat angles P-C4'-P energy: -56.690 tors. eta vs tors. theta energy: -101.376 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1362.567449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.567449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.967449 (E_RNA) where: Base-Base interactions energy: -782.945 where: short stacking energy: -333.790 Base-Backbone interact. energy: -0.866 local terms energy: -341.156462 where: bonds (distance) C4'-P energy: -69.122 bonds (distance) P-C4' energy: -69.256 flat angles C4'-P-C4' energy: -72.773 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -85.446 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1310.404996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.404996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.404996 (E_RNA) where: Base-Base interactions energy: -737.634 where: short stacking energy: -298.456 Base-Backbone interact. energy: -0.236 local terms energy: -329.535668 where: bonds (distance) C4'-P energy: -66.020 bonds (distance) P-C4' energy: -68.604 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -74.286 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1330.234974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.234974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.634974 (E_RNA) where: Base-Base interactions energy: -776.709 where: short stacking energy: -337.176 Base-Backbone interact. energy: -1.188 local terms energy: -314.738065 where: bonds (distance) C4'-P energy: -55.837 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -63.026 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -91.761 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1240.932706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.932706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.732706 (E_RNA) where: Base-Base interactions energy: -723.740 where: short stacking energy: -284.430 Base-Backbone interact. energy: -0.682 local terms energy: -275.310889 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -58.147 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1156.917667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.917667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.117667 (E_RNA) where: Base-Base interactions energy: -616.767 where: short stacking energy: -236.548 Base-Backbone interact. energy: -2.256 local terms energy: -311.095170 where: bonds (distance) C4'-P energy: -70.244 bonds (distance) P-C4' energy: -69.667 flat angles C4'-P-C4' energy: -64.697 flat angles P-C4'-P energy: -52.811 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1556.931728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.931728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.731728 (E_RNA) where: Base-Base interactions energy: -895.311 where: short stacking energy: -396.487 Base-Backbone interact. energy: -3.051 local terms energy: -417.369610 where: bonds (distance) C4'-P energy: -80.246 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -89.387 flat angles P-C4'-P energy: -57.037 tors. eta vs tors. theta energy: -113.468 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1484.693152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.693152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.493152 (E_RNA) where: Base-Base interactions energy: -866.553 where: short stacking energy: -371.598 Base-Backbone interact. energy: 1.229 local terms energy: -387.169013 where: bonds (distance) C4'-P energy: -73.793 bonds (distance) P-C4' energy: -82.119 flat angles C4'-P-C4' energy: -74.930 flat angles P-C4'-P energy: -64.345 tors. eta vs tors. theta energy: -91.983 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1467.396164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.396164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.196164 (E_RNA) where: Base-Base interactions energy: -830.939 where: short stacking energy: -361.124 Base-Backbone interact. energy: -4.500 local terms energy: -390.757786 where: bonds (distance) C4'-P energy: -71.614 bonds (distance) P-C4' energy: -61.234 flat angles C4'-P-C4' energy: -86.052 flat angles P-C4'-P energy: -67.914 tors. eta vs tors. theta energy: -103.944 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1442.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.604534 (E_RNA) where: Base-Base interactions energy: -819.449 where: short stacking energy: -354.467 Base-Backbone interact. energy: -2.656 local terms energy: -380.500123 where: bonds (distance) C4'-P energy: -78.331 bonds (distance) P-C4' energy: -66.527 flat angles C4'-P-C4' energy: -84.347 flat angles P-C4'-P energy: -56.763 tors. eta vs tors. theta energy: -94.533 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1390.595633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.595633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.395633 (E_RNA) where: Base-Base interactions energy: -781.086 where: short stacking energy: -351.572 Base-Backbone interact. energy: -0.844 local terms energy: -367.465939 where: bonds (distance) C4'-P energy: -62.934 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -85.141 flat angles P-C4'-P energy: -54.325 tors. eta vs tors. theta energy: -98.625 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1374.745939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.745939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.945939 (E_RNA) where: Base-Base interactions energy: -790.575 where: short stacking energy: -351.309 Base-Backbone interact. energy: -0.379 local terms energy: -347.991863 where: bonds (distance) C4'-P energy: -73.534 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -73.234 flat angles P-C4'-P energy: -49.471 tors. eta vs tors. theta energy: -91.038 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1332.551639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.551639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.951639 (E_RNA) where: Base-Base interactions energy: -764.059 where: short stacking energy: -329.189 Base-Backbone interact. energy: -4.761 local terms energy: -326.131772 where: bonds (distance) C4'-P energy: -55.346 bonds (distance) P-C4' energy: -57.172 flat angles C4'-P-C4' energy: -75.436 flat angles P-C4'-P energy: -46.731 tors. eta vs tors. theta energy: -91.447 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1280.275372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.275372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.275372 (E_RNA) where: Base-Base interactions energy: -750.310 where: short stacking energy: -307.084 Base-Backbone interact. energy: -1.310 local terms energy: -294.655488 where: bonds (distance) C4'-P energy: -53.326 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -67.348 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -85.041 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1234.975196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.975196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.775196 (E_RNA) where: Base-Base interactions energy: -689.496 where: short stacking energy: -288.443 Base-Backbone interact. energy: -0.266 local terms energy: -313.012778 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -63.203 flat angles C4'-P-C4' energy: -75.281 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1189.384878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.384878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.384878 (E_RNA) where: Base-Base interactions energy: -656.375 where: short stacking energy: -260.594 Base-Backbone interact. energy: -2.040 local terms energy: -305.968997 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -74.464 flat angles P-C4'-P energy: -55.354 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1532.132221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.132221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.332221 (E_RNA) where: Base-Base interactions energy: -877.862 where: short stacking energy: -382.812 Base-Backbone interact. energy: -0.841 local terms energy: -408.629354 where: bonds (distance) C4'-P energy: -76.181 bonds (distance) P-C4' energy: -80.623 flat angles C4'-P-C4' energy: -89.165 flat angles P-C4'-P energy: -51.727 tors. eta vs tors. theta energy: -110.933 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1478.771156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.771156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.971156 (E_RNA) where: Base-Base interactions energy: -858.446 where: short stacking energy: -368.697 Base-Backbone interact. energy: -5.560 local terms energy: -387.965488 where: bonds (distance) C4'-P energy: -67.364 bonds (distance) P-C4' energy: -80.692 flat angles C4'-P-C4' energy: -80.432 flat angles P-C4'-P energy: -59.863 tors. eta vs tors. theta energy: -99.614 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1472.062016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.062016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.262016 (E_RNA) where: Base-Base interactions energy: -856.124 where: short stacking energy: -372.127 Base-Backbone interact. energy: -4.149 local terms energy: -366.988896 where: bonds (distance) C4'-P energy: -68.376 bonds (distance) P-C4' energy: -74.165 flat angles C4'-P-C4' energy: -72.636 flat angles P-C4'-P energy: -51.476 tors. eta vs tors. theta energy: -100.336 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1422.000317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.000317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.000317 (E_RNA) where: Base-Base interactions energy: -793.708 where: short stacking energy: -332.827 Base-Backbone interact. energy: -4.707 local terms energy: -380.586212 where: bonds (distance) C4'-P energy: -66.936 bonds (distance) P-C4' energy: -85.951 flat angles C4'-P-C4' energy: -82.422 flat angles P-C4'-P energy: -56.841 tors. eta vs tors. theta energy: -88.436 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1364.640866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.640866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.440866 (E_RNA) where: Base-Base interactions energy: -786.122 where: short stacking energy: -334.390 Base-Backbone interact. energy: -0.761 local terms energy: -336.558511 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -67.726 flat angles C4'-P-C4' energy: -86.119 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -90.292 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1385.038946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.038946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.438946 (E_RNA) where: Base-Base interactions energy: -785.452 where: short stacking energy: -320.968 Base-Backbone interact. energy: -4.197 local terms energy: -357.789856 where: bonds (distance) C4'-P energy: -62.407 bonds (distance) P-C4' energy: -76.697 flat angles C4'-P-C4' energy: -77.608 flat angles P-C4'-P energy: -49.677 tors. eta vs tors. theta energy: -91.401 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1350.652508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.652508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.052508 (E_RNA) where: Base-Base interactions energy: -766.819 where: short stacking energy: -324.476 Base-Backbone interact. energy: -1.080 local terms energy: -345.153543 where: bonds (distance) C4'-P energy: -59.708 bonds (distance) P-C4' energy: -70.432 flat angles C4'-P-C4' energy: -76.038 flat angles P-C4'-P energy: -55.156 tors. eta vs tors. theta energy: -83.820 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1292.160364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.160364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.160364 (E_RNA) where: Base-Base interactions energy: -735.293 where: short stacking energy: -317.637 Base-Backbone interact. energy: 0.591 local terms energy: -323.458407 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -77.428 flat angles P-C4'-P energy: -46.156 tors. eta vs tors. theta energy: -80.161 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1225.906405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.906405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.906405 (E_RNA) where: Base-Base interactions energy: -686.915 where: short stacking energy: -275.977 Base-Backbone interact. energy: -2.433 local terms energy: -293.559093 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -72.905 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: -243.000 (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: 54 Temperature: 1.350000 Total energy: -1178.081141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.081141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.681141 (E_RNA) where: Base-Base interactions energy: -657.729 where: short stacking energy: -257.756 Base-Backbone interact. energy: -2.842 local terms energy: -296.109562 where: bonds (distance) C4'-P energy: -59.849 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -67.732 flat angles P-C4'-P energy: -42.830 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1536.455856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.455856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.055856 (E_RNA) where: Base-Base interactions energy: -892.863 where: short stacking energy: -383.252 Base-Backbone interact. energy: -0.500 local terms energy: -403.693142 where: bonds (distance) C4'-P energy: -75.377 bonds (distance) P-C4' energy: -84.113 flat angles C4'-P-C4' energy: -87.865 flat angles P-C4'-P energy: -48.707 tors. eta vs tors. theta energy: -107.631 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1516.205114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.205114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.005114 (E_RNA) where: Base-Base interactions energy: -877.661 where: short stacking energy: -354.617 Base-Backbone interact. energy: -0.993 local terms energy: -396.350914 where: bonds (distance) C4'-P energy: -74.676 bonds (distance) P-C4' energy: -72.230 flat angles C4'-P-C4' energy: -86.335 flat angles P-C4'-P energy: -60.277 tors. eta vs tors. theta energy: -102.832 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1460.200747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.200747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.800747 (E_RNA) where: Base-Base interactions energy: -834.637 where: short stacking energy: -360.452 Base-Backbone interact. energy: 0.400 local terms energy: -386.563988 where: bonds (distance) C4'-P energy: -69.314 bonds (distance) P-C4' energy: -72.107 flat angles C4'-P-C4' energy: -87.011 flat angles P-C4'-P energy: -55.478 tors. eta vs tors. theta energy: -102.654 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1432.864423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.864423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.864423 (E_RNA) where: Base-Base interactions energy: -802.607 where: short stacking energy: -332.478 Base-Backbone interact. energy: -1.322 local terms energy: -385.935186 where: bonds (distance) C4'-P energy: -71.835 bonds (distance) P-C4' energy: -82.354 flat angles C4'-P-C4' energy: -81.871 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -93.433 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1395.559426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.559426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.559426 (E_RNA) where: Base-Base interactions energy: -783.209 where: short stacking energy: -319.643 Base-Backbone interact. energy: -1.306 local terms energy: -368.045034 where: bonds (distance) C4'-P energy: -67.546 bonds (distance) P-C4' energy: -80.898 flat angles C4'-P-C4' energy: -80.748 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -88.655 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1373.829398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.829398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.829398 (E_RNA) where: Base-Base interactions energy: -776.599 where: short stacking energy: -332.265 Base-Backbone interact. energy: 1.188 local terms energy: -355.419008 where: bonds (distance) C4'-P energy: -69.904 bonds (distance) P-C4' energy: -68.120 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -55.029 tors. eta vs tors. theta energy: -85.770 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1329.259096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.259096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.059096 (E_RNA) where: Base-Base interactions energy: -752.196 where: short stacking energy: -307.649 Base-Backbone interact. energy: 0.640 local terms energy: -336.503802 where: bonds (distance) C4'-P energy: -67.798 bonds (distance) P-C4' energy: -72.575 flat angles C4'-P-C4' energy: -70.326 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -82.580 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1289.252358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.252358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.652358 (E_RNA) where: Base-Base interactions energy: -720.444 where: short stacking energy: -299.349 Base-Backbone interact. energy: 0.683 local terms energy: -331.891335 where: bonds (distance) C4'-P energy: -60.618 bonds (distance) P-C4' energy: -58.734 flat angles C4'-P-C4' energy: -80.673 flat angles P-C4'-P energy: -51.876 tors. eta vs tors. theta energy: -79.991 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1232.594087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.594087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.394087 (E_RNA) where: Base-Base interactions energy: -675.881 where: short stacking energy: -277.734 Base-Backbone interact. energy: 4.761 local terms energy: -329.274589 where: bonds (distance) C4'-P energy: -62.136 bonds (distance) P-C4' energy: -70.696 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1177.889455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.889455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.089455 (E_RNA) where: Base-Base interactions energy: -649.452 where: short stacking energy: -244.477 Base-Backbone interact. energy: -1.911 local terms energy: -299.725902 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -66.686 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1541.410570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.410570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.010570 (E_RNA) where: Base-Base interactions energy: -864.063 where: short stacking energy: -391.938 Base-Backbone interact. energy: -2.776 local terms energy: -435.172152 where: bonds (distance) C4'-P energy: -81.055 bonds (distance) P-C4' energy: -76.810 flat angles C4'-P-C4' energy: -97.341 flat angles P-C4'-P energy: -62.841 tors. eta vs tors. theta energy: -117.125 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1536.031030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.031030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.231030 (E_RNA) where: Base-Base interactions energy: -897.529 where: short stacking energy: -383.945 Base-Backbone interact. energy: -1.618 local terms energy: -392.083693 where: bonds (distance) C4'-P energy: -68.802 bonds (distance) P-C4' energy: -70.396 flat angles C4'-P-C4' energy: -89.358 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -109.138 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1470.379905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.379905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.579905 (E_RNA) where: Base-Base interactions energy: -841.618 where: short stacking energy: -376.721 Base-Backbone interact. energy: -1.665 local terms energy: -382.296493 where: bonds (distance) C4'-P energy: -72.399 bonds (distance) P-C4' energy: -64.205 flat angles C4'-P-C4' energy: -80.877 flat angles P-C4'-P energy: -57.884 tors. eta vs tors. theta energy: -106.931 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1408.378028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.378028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.978028 (E_RNA) where: Base-Base interactions energy: -779.045 where: short stacking energy: -341.706 Base-Backbone interact. energy: -3.065 local terms energy: -386.868085 where: bonds (distance) C4'-P energy: -80.871 bonds (distance) P-C4' energy: -76.107 flat angles C4'-P-C4' energy: -82.880 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1405.807743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.807743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.807743 (E_RNA) where: Base-Base interactions energy: -804.323 where: short stacking energy: -344.767 Base-Backbone interact. energy: -1.159 local terms energy: -357.325793 where: bonds (distance) C4'-P energy: -69.606 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -85.891 flat angles P-C4'-P energy: -44.578 tors. eta vs tors. theta energy: -96.980 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1356.360160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.360160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.560160 (E_RNA) where: Base-Base interactions energy: -777.546 where: short stacking energy: -312.215 Base-Backbone interact. energy: -1.979 local terms energy: -341.035231 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -60.720 flat angles C4'-P-C4' energy: -80.953 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1355.867464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.867464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.467464 (E_RNA) where: Base-Base interactions energy: -776.622 where: short stacking energy: -320.316 Base-Backbone interact. energy: 1.018 local terms energy: -340.863158 where: bonds (distance) C4'-P energy: -65.026 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -78.924 flat angles P-C4'-P energy: -51.190 tors. eta vs tors. theta energy: -80.646 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1283.928764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.928764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.528764 (E_RNA) where: Base-Base interactions energy: -719.926 where: short stacking energy: -298.545 Base-Backbone interact. energy: -1.076 local terms energy: -323.526615 where: bonds (distance) C4'-P energy: -57.485 bonds (distance) P-C4' energy: -74.641 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -40.164 tors. eta vs tors. theta energy: -77.934 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1228.093112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.093112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.293112 (E_RNA) where: Base-Base interactions energy: -695.186 where: short stacking energy: -281.236 Base-Backbone interact. energy: -0.030 local terms energy: -297.077577 where: bonds (distance) C4'-P energy: -56.936 bonds (distance) P-C4' energy: -80.567 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1170.653393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.653393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.253393 (E_RNA) where: Base-Base interactions energy: -666.673 where: short stacking energy: -269.422 Base-Backbone interact. energy: -2.660 local terms energy: -261.920495 where: bonds (distance) C4'-P energy: -50.707 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1546.325611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.325611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.525611 (E_RNA) where: Base-Base interactions energy: -883.323 where: short stacking energy: -402.750 Base-Backbone interact. energy: -2.264 local terms energy: -415.938424 where: bonds (distance) C4'-P energy: -78.671 bonds (distance) P-C4' energy: -78.599 flat angles C4'-P-C4' energy: -94.442 flat angles P-C4'-P energy: -51.224 tors. eta vs tors. theta energy: -113.003 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1554.928519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.928519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.728519 (E_RNA) where: Base-Base interactions energy: -906.813 where: short stacking energy: -382.968 Base-Backbone interact. energy: -1.989 local terms energy: -404.925632 where: bonds (distance) C4'-P energy: -82.884 bonds (distance) P-C4' energy: -69.247 flat angles C4'-P-C4' energy: -81.672 flat angles P-C4'-P energy: -59.996 tors. eta vs tors. theta energy: -111.127 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1468.530127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.530127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.330127 (E_RNA) where: Base-Base interactions energy: -828.177 where: short stacking energy: -365.732 Base-Backbone interact. energy: -3.635 local terms energy: -395.518452 where: bonds (distance) C4'-P energy: -67.267 bonds (distance) P-C4' energy: -82.305 flat angles C4'-P-C4' energy: -78.478 flat angles P-C4'-P energy: -55.099 tors. eta vs tors. theta energy: -112.369 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1458.619342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.619342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.419342 (E_RNA) where: Base-Base interactions energy: -824.658 where: short stacking energy: -362.044 Base-Backbone interact. energy: -1.158 local terms energy: -391.604066 where: bonds (distance) C4'-P energy: -72.886 bonds (distance) P-C4' energy: -79.792 flat angles C4'-P-C4' energy: -85.881 flat angles P-C4'-P energy: -56.207 tors. eta vs tors. theta energy: -96.838 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1435.395356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.395356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.395356 (E_RNA) where: Base-Base interactions energy: -820.879 where: short stacking energy: -343.840 Base-Backbone interact. energy: -0.681 local terms energy: -370.835873 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -76.797 flat angles P-C4'-P energy: -57.945 tors. eta vs tors. theta energy: -100.104 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1390.141250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.141250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.941250 (E_RNA) where: Base-Base interactions energy: -777.141 where: short stacking energy: -324.948 Base-Backbone interact. energy: -0.884 local terms energy: -370.916911 where: bonds (distance) C4'-P energy: -66.502 bonds (distance) P-C4' energy: -83.418 flat angles C4'-P-C4' energy: -82.856 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -84.340 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1313.630184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.630184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.830184 (E_RNA) where: Base-Base interactions energy: -750.562 where: short stacking energy: -305.806 Base-Backbone interact. energy: -3.665 local terms energy: -323.603321 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -67.939 flat angles C4'-P-C4' energy: -68.270 flat angles P-C4'-P energy: -49.909 tors. eta vs tors. theta energy: -80.472 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1305.322408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.322408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.522408 (E_RNA) where: Base-Base interactions energy: -749.202 where: short stacking energy: -302.753 Base-Backbone interact. energy: 1.088 local terms energy: -312.409082 where: bonds (distance) C4'-P energy: -67.517 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -77.973 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1212.991156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.991156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.591156 (E_RNA) where: Base-Base interactions energy: -671.548 where: short stacking energy: -280.607 Base-Backbone interact. energy: -2.421 local terms energy: -299.621431 where: bonds (distance) C4'-P energy: -66.507 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -65.017 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1195.572317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.572317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.172317 (E_RNA) where: Base-Base interactions energy: -681.536 where: short stacking energy: -278.142 Base-Backbone interact. energy: -1.655 local terms energy: -281.980478 where: bonds (distance) C4'-P energy: -48.014 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -65.260 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1562.567301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.567301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.767301 (E_RNA) where: Base-Base interactions energy: -904.811 where: short stacking energy: -384.806 Base-Backbone interact. energy: -1.087 local terms energy: -411.868764 where: bonds (distance) C4'-P energy: -78.239 bonds (distance) P-C4' energy: -76.725 flat angles C4'-P-C4' energy: -79.734 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -113.997 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1533.014892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.014892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.014892 (E_RNA) where: Base-Base interactions energy: -878.121 where: short stacking energy: -397.595 Base-Backbone interact. energy: -2.085 local terms energy: -409.808313 where: bonds (distance) C4'-P energy: -68.933 bonds (distance) P-C4' energy: -72.522 flat angles C4'-P-C4' energy: -87.310 flat angles P-C4'-P energy: -60.858 tors. eta vs tors. theta energy: -120.185 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1460.856824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.856824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.856824 (E_RNA) where: Base-Base interactions energy: -825.662 where: short stacking energy: -368.082 Base-Backbone interact. energy: -2.452 local terms energy: -389.742717 where: bonds (distance) C4'-P energy: -71.909 bonds (distance) P-C4' energy: -76.687 flat angles C4'-P-C4' energy: -80.448 flat angles P-C4'-P energy: -57.607 tors. eta vs tors. theta energy: -103.092 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1453.643470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.643470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.643470 (E_RNA) where: Base-Base interactions energy: -823.294 where: short stacking energy: -355.697 Base-Backbone interact. energy: -0.377 local terms energy: -386.972833 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -78.068 flat angles C4'-P-C4' energy: -81.844 flat angles P-C4'-P energy: -56.010 tors. eta vs tors. theta energy: -108.437 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1404.269441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.269441 (E_RNA) where: Base-Base interactions energy: -800.410 where: short stacking energy: -329.727 Base-Backbone interact. energy: -2.892 local terms energy: -366.967764 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -76.169 flat angles C4'-P-C4' energy: -83.846 flat angles P-C4'-P energy: -47.975 tors. eta vs tors. theta energy: -96.335 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1391.683226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.683226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.083226 (E_RNA) where: Base-Base interactions energy: -809.328 where: short stacking energy: -327.694 Base-Backbone interact. energy: -2.591 local terms energy: -342.164462 where: bonds (distance) C4'-P energy: -64.864 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -73.564 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -94.813 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1321.049226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.049226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.449226 (E_RNA) where: Base-Base interactions energy: -737.001 where: short stacking energy: -304.466 Base-Backbone interact. energy: -1.658 local terms energy: -344.789773 where: bonds (distance) C4'-P energy: -68.015 bonds (distance) P-C4' energy: -75.365 flat angles C4'-P-C4' energy: -74.400 flat angles P-C4'-P energy: -49.367 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1295.549917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.549917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.949917 (E_RNA) where: Base-Base interactions energy: -731.325 where: short stacking energy: -297.008 Base-Backbone interact. energy: -3.035 local terms energy: -323.590636 where: bonds (distance) C4'-P energy: -54.631 bonds (distance) P-C4' energy: -65.672 flat angles C4'-P-C4' energy: -67.219 flat angles P-C4'-P energy: -60.671 tors. eta vs tors. theta energy: -75.398 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1218.573525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.573525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.573525 (E_RNA) where: Base-Base interactions energy: -695.852 where: short stacking energy: -285.144 Base-Backbone interact. energy: -1.860 local terms energy: -286.861496 where: bonds (distance) C4'-P energy: -66.522 bonds (distance) P-C4' energy: -63.964 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: -234.000 (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: 58 Temperature: 1.350000 Total energy: -1166.397460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.397460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.997460 (E_RNA) where: Base-Base interactions energy: -654.358 where: short stacking energy: -276.190 Base-Backbone interact. energy: 3.933 local terms energy: -294.571969 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -66.726 flat angles C4'-P-C4' energy: -68.371 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1554.620933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.620933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.420933 (E_RNA) where: Base-Base interactions energy: -898.926 where: short stacking energy: -390.465 Base-Backbone interact. energy: -3.281 local terms energy: -411.213421 where: bonds (distance) C4'-P energy: -74.157 bonds (distance) P-C4' energy: -73.548 flat angles C4'-P-C4' energy: -84.960 flat angles P-C4'-P energy: -58.631 tors. eta vs tors. theta energy: -119.917 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1512.819248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.819248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.819248 (E_RNA) where: Base-Base interactions energy: -858.918 where: short stacking energy: -379.096 Base-Backbone interact. energy: -2.547 local terms energy: -408.354368 where: bonds (distance) C4'-P energy: -76.726 bonds (distance) P-C4' energy: -75.867 flat angles C4'-P-C4' energy: -90.255 flat angles P-C4'-P energy: -59.998 tors. eta vs tors. theta energy: -105.509 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1463.580745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.580745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.580745 (E_RNA) where: Base-Base interactions energy: -820.407 where: short stacking energy: -354.761 Base-Backbone interact. energy: -2.026 local terms energy: -398.148453 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -81.236 flat angles C4'-P-C4' energy: -83.318 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -112.190 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1409.770717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.770717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.570717 (E_RNA) where: Base-Base interactions energy: -798.586 where: short stacking energy: -346.804 Base-Backbone interact. energy: -1.478 local terms energy: -368.507133 where: bonds (distance) C4'-P energy: -70.420 bonds (distance) P-C4' energy: -71.180 flat angles C4'-P-C4' energy: -80.626 flat angles P-C4'-P energy: -61.201 tors. eta vs tors. theta energy: -85.080 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1418.177165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.177165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.777165 (E_RNA) where: Base-Base interactions energy: -830.131 where: short stacking energy: -359.176 Base-Backbone interact. energy: -0.767 local terms energy: -347.879123 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -64.359 flat angles C4'-P-C4' energy: -68.397 flat angles P-C4'-P energy: -59.154 tors. eta vs tors. theta energy: -95.678 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1359.520911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.520911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.720911 (E_RNA) where: Base-Base interactions energy: -785.493 where: short stacking energy: -319.416 Base-Backbone interact. energy: -2.628 local terms energy: -326.600176 where: bonds (distance) C4'-P energy: -71.907 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -72.210 flat angles P-C4'-P energy: -49.943 tors. eta vs tors. theta energy: -80.304 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1337.190712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.190712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.390712 (E_RNA) where: Base-Base interactions energy: -754.847 where: short stacking energy: -312.273 Base-Backbone interact. energy: -0.831 local terms energy: -336.713065 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -68.575 flat angles C4'-P-C4' energy: -73.972 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -86.199 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1297.798021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.798021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.798021 (E_RNA) where: Base-Base interactions energy: -741.355 where: short stacking energy: -310.583 Base-Backbone interact. energy: -0.702 local terms energy: -321.741038 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -51.641 tors. eta vs tors. theta energy: -80.127 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1254.309893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.309893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.109893 (E_RNA) where: Base-Base interactions energy: -694.407 where: short stacking energy: -272.240 Base-Backbone interact. energy: -0.413 local terms energy: -318.290390 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -69.049 flat angles C4'-P-C4' energy: -67.069 flat angles P-C4'-P energy: -45.462 tors. eta vs tors. theta energy: -79.358 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1201.942642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.942642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.342642 (E_RNA) where: Base-Base interactions energy: -679.940 where: short stacking energy: -282.981 Base-Backbone interact. energy: -1.215 local terms energy: -292.188288 where: bonds (distance) C4'-P energy: -59.856 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -58.975 flat angles P-C4'-P energy: -49.418 tors. eta vs tors. theta energy: -76.072 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1575.364091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.364091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.564091 (E_RNA) where: Base-Base interactions energy: -929.533 where: short stacking energy: -383.426 Base-Backbone interact. energy: -3.258 local terms energy: -397.773310 where: bonds (distance) C4'-P energy: -70.697 bonds (distance) P-C4' energy: -78.565 flat angles C4'-P-C4' energy: -84.449 flat angles P-C4'-P energy: -56.587 tors. eta vs tors. theta energy: -107.476 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1506.199188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.199188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.399188 (E_RNA) where: Base-Base interactions energy: -854.584 where: short stacking energy: -384.330 Base-Backbone interact. energy: -6.307 local terms energy: -400.508305 where: bonds (distance) C4'-P energy: -68.045 bonds (distance) P-C4' energy: -74.485 flat angles C4'-P-C4' energy: -88.106 flat angles P-C4'-P energy: -62.086 tors. eta vs tors. theta energy: -107.785 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1483.778303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.778303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.978303 (E_RNA) where: Base-Base interactions energy: -830.843 where: short stacking energy: -371.285 Base-Backbone interact. energy: -3.357 local terms energy: -404.778679 where: bonds (distance) C4'-P energy: -74.890 bonds (distance) P-C4' energy: -81.951 flat angles C4'-P-C4' energy: -92.383 flat angles P-C4'-P energy: -56.939 tors. eta vs tors. theta energy: -98.617 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1411.012412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.012412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.012412 (E_RNA) where: Base-Base interactions energy: -815.263 where: short stacking energy: -347.333 Base-Backbone interact. energy: -3.852 local terms energy: -348.896522 where: bonds (distance) C4'-P energy: -54.214 bonds (distance) P-C4' energy: -68.908 flat angles C4'-P-C4' energy: -80.576 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -93.502 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1426.261791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.261791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.861791 (E_RNA) where: Base-Base interactions energy: -805.599 where: short stacking energy: -338.467 Base-Backbone interact. energy: -1.511 local terms energy: -379.752474 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -72.655 flat angles C4'-P-C4' energy: -82.322 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -100.767 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1354.921529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.921529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.721529 (E_RNA) where: Base-Base interactions energy: -771.825 where: short stacking energy: -320.402 Base-Backbone interact. energy: 0.763 local terms energy: -342.659576 where: bonds (distance) C4'-P energy: -64.094 bonds (distance) P-C4' energy: -76.941 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -46.869 tors. eta vs tors. theta energy: -93.186 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1368.198795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.198795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.998795 (E_RNA) where: Base-Base interactions energy: -798.687 where: short stacking energy: -320.820 Base-Backbone interact. energy: -0.030 local terms energy: -328.281077 where: bonds (distance) C4'-P energy: -63.180 bonds (distance) P-C4' energy: -62.188 flat angles C4'-P-C4' energy: -75.173 flat angles P-C4'-P energy: -55.001 tors. eta vs tors. theta energy: -72.740 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1286.708043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.708043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.108043 (E_RNA) where: Base-Base interactions energy: -718.786 where: short stacking energy: -284.327 Base-Backbone interact. energy: -0.884 local terms energy: -329.438045 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -68.658 flat angles C4'-P-C4' energy: -71.226 flat angles P-C4'-P energy: -50.956 tors. eta vs tors. theta energy: -79.843 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1252.545162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.545162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.345162 (E_RNA) where: Base-Base interactions energy: -713.626 where: short stacking energy: -301.590 Base-Backbone interact. energy: -2.195 local terms energy: -304.524100 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -81.461 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1201.947518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.947518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.947518 (E_RNA) where: Base-Base interactions energy: -656.126 where: short stacking energy: -267.628 Base-Backbone interact. energy: -1.549 local terms energy: -301.272479 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -36.927 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1577.341963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.341963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.541963 (E_RNA) where: Base-Base interactions energy: -903.902 where: short stacking energy: -375.498 Base-Backbone interact. energy: -4.185 local terms energy: -424.455278 where: bonds (distance) C4'-P energy: -86.544 bonds (distance) P-C4' energy: -80.660 flat angles C4'-P-C4' energy: -82.694 flat angles P-C4'-P energy: -62.771 tors. eta vs tors. theta energy: -111.786 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1503.111460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.111460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.111460 (E_RNA) where: Base-Base interactions energy: -860.306 where: short stacking energy: -378.288 Base-Backbone interact. energy: -6.694 local terms energy: -393.111014 where: bonds (distance) C4'-P energy: -73.563 bonds (distance) P-C4' energy: -75.232 flat angles C4'-P-C4' energy: -76.690 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -112.851 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1458.388425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.388425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.988425 (E_RNA) where: Base-Base interactions energy: -819.671 where: short stacking energy: -340.815 Base-Backbone interact. energy: -1.185 local terms energy: -398.132235 where: bonds (distance) C4'-P energy: -72.291 bonds (distance) P-C4' energy: -84.116 flat angles C4'-P-C4' energy: -85.461 flat angles P-C4'-P energy: -62.771 tors. eta vs tors. theta energy: -93.493 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1456.279487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.279487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.479487 (E_RNA) where: Base-Base interactions energy: -843.491 where: short stacking energy: -376.240 Base-Backbone interact. energy: -2.998 local terms energy: -364.989957 where: bonds (distance) C4'-P energy: -71.640 bonds (distance) P-C4' energy: -71.262 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -102.473 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1427.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.236785 (E_RNA) where: Base-Base interactions energy: -814.832 where: short stacking energy: -338.757 Base-Backbone interact. energy: -3.630 local terms energy: -369.774996 where: bonds (distance) C4'-P energy: -78.860 bonds (distance) P-C4' energy: -62.623 flat angles C4'-P-C4' energy: -80.339 flat angles P-C4'-P energy: -53.780 tors. eta vs tors. theta energy: -94.173 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1389.237521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.237521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.237521 (E_RNA) where: Base-Base interactions energy: -767.594 where: short stacking energy: -309.306 Base-Backbone interact. energy: -1.838 local terms energy: -376.805371 where: bonds (distance) C4'-P energy: -67.937 bonds (distance) P-C4' energy: -79.058 flat angles C4'-P-C4' energy: -83.010 flat angles P-C4'-P energy: -58.540 tors. eta vs tors. theta energy: -88.260 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1323.638491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.638491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.838491 (E_RNA) where: Base-Base interactions energy: -755.599 where: short stacking energy: -301.106 Base-Backbone interact. energy: 0.184 local terms energy: -332.423461 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -82.835 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -75.441 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1299.823171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.823171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.423171 (E_RNA) where: Base-Base interactions energy: -727.144 where: short stacking energy: -308.446 Base-Backbone interact. energy: 0.979 local terms energy: -334.257807 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -67.417 flat angles C4'-P-C4' energy: -74.036 flat angles P-C4'-P energy: -50.725 tors. eta vs tors. theta energy: -86.629 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1241.174458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.174458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.574458 (E_RNA) where: Base-Base interactions energy: -716.178 where: short stacking energy: -281.718 Base-Backbone interact. energy: -2.230 local terms energy: -285.166867 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -72.418 flat angles P-C4'-P energy: -53.583 tors. eta vs tors. theta energy: -68.111 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1193.197823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.197823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.397823 (E_RNA) where: Base-Base interactions energy: -680.102 where: short stacking energy: -279.274 Base-Backbone interact. energy: -2.235 local terms energy: -284.061144 where: bonds (distance) C4'-P energy: -60.635 bonds (distance) P-C4' energy: -52.925 flat angles C4'-P-C4' energy: -64.385 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: -226.800 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1566.449952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.449952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.049952 (E_RNA) where: Base-Base interactions energy: -914.728 where: short stacking energy: -380.540 Base-Backbone interact. energy: -1.152 local terms energy: -411.169428 where: bonds (distance) C4'-P energy: -76.184 bonds (distance) P-C4' energy: -77.942 flat angles C4'-P-C4' energy: -95.891 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -114.997 Dist. restrs. and SS energy: -239.400 (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: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1510.208123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.208123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.408123 (E_RNA) where: Base-Base interactions energy: -866.691 where: short stacking energy: -385.819 Base-Backbone interact. energy: -3.317 local terms energy: -395.400460 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -80.270 flat angles C4'-P-C4' energy: -90.261 flat angles P-C4'-P energy: -52.943 tors. eta vs tors. theta energy: -103.823 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1489.802698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.802698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.202698 (E_RNA) where: Base-Base interactions energy: -860.430 where: short stacking energy: -380.971 Base-Backbone interact. energy: 0.756 local terms energy: -392.529164 where: bonds (distance) C4'-P energy: -75.081 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -85.673 flat angles P-C4'-P energy: -56.210 tors. eta vs tors. theta energy: -105.710 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1434.122859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.122859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.922859 (E_RNA) where: Base-Base interactions energy: -821.016 where: short stacking energy: -349.211 Base-Backbone interact. energy: -1.585 local terms energy: -370.321782 where: bonds (distance) C4'-P energy: -74.841 bonds (distance) P-C4' energy: -76.134 flat angles C4'-P-C4' energy: -82.042 flat angles P-C4'-P energy: -48.893 tors. eta vs tors. theta energy: -88.412 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1402.360782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.360782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.360782 (E_RNA) where: Base-Base interactions energy: -796.918 where: short stacking energy: -336.111 Base-Backbone interact. energy: -3.828 local terms energy: -358.615095 where: bonds (distance) C4'-P energy: -75.421 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -74.110 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1372.347184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.347184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.547184 (E_RNA) where: Base-Base interactions energy: -767.399 where: short stacking energy: -315.327 Base-Backbone interact. energy: -1.530 local terms energy: -367.618413 where: bonds (distance) C4'-P energy: -76.007 bonds (distance) P-C4' energy: -72.459 flat angles C4'-P-C4' energy: -73.527 flat angles P-C4'-P energy: -52.035 tors. eta vs tors. theta energy: -93.589 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1334.182260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.182260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.582260 (E_RNA) where: Base-Base interactions energy: -752.976 where: short stacking energy: -311.692 Base-Backbone interact. energy: -3.121 local terms energy: -340.485024 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -77.650 flat angles P-C4'-P energy: -50.919 tors. eta vs tors. theta energy: -88.098 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1308.976010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.976010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.776010 (E_RNA) where: Base-Base interactions energy: -741.286 where: short stacking energy: -315.926 Base-Backbone interact. energy: -1.333 local terms energy: -325.156995 where: bonds (distance) C4'-P energy: -56.734 bonds (distance) P-C4' energy: -60.745 flat angles C4'-P-C4' energy: -80.482 flat angles P-C4'-P energy: -43.384 tors. eta vs tors. theta energy: -83.813 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1244.208718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.208718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.208718 (E_RNA) where: Base-Base interactions energy: -707.755 where: short stacking energy: -278.295 Base-Backbone interact. energy: 0.210 local terms energy: -293.663270 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -64.543 flat angles C4'-P-C4' energy: -69.567 flat angles P-C4'-P energy: -44.171 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: -243.000 (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: 62 Temperature: 1.350000 Total energy: -1113.769484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.769484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.569484 (E_RNA) where: Base-Base interactions energy: -610.137 where: short stacking energy: -235.349 Base-Backbone interact. energy: -1.183 local terms energy: -279.249630 where: bonds (distance) C4'-P energy: -58.937 bonds (distance) P-C4' energy: -64.170 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: -223.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1584.083953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.083953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.883953 (E_RNA) where: Base-Base interactions energy: -923.704 where: short stacking energy: -397.634 Base-Backbone interact. energy: -2.841 local terms energy: -416.338386 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -78.997 flat angles C4'-P-C4' energy: -92.284 flat angles P-C4'-P energy: -57.840 tors. eta vs tors. theta energy: -114.449 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1516.508517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.508517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.308517 (E_RNA) where: Base-Base interactions energy: -873.710 where: short stacking energy: -382.166 Base-Backbone interact. energy: -2.668 local terms energy: -398.930424 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -84.008 flat angles C4'-P-C4' energy: -80.211 flat angles P-C4'-P energy: -56.463 tors. eta vs tors. theta energy: -111.463 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1467.936720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.936720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.736720 (E_RNA) where: Base-Base interactions energy: -843.349 where: short stacking energy: -372.346 Base-Backbone interact. energy: -3.710 local terms energy: -379.676812 where: bonds (distance) C4'-P energy: -70.622 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -61.114 tors. eta vs tors. theta energy: -104.593 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1428.358482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.358482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.358482 (E_RNA) where: Base-Base interactions energy: -804.695 where: short stacking energy: -343.076 Base-Backbone interact. energy: -3.211 local terms energy: -377.452487 where: bonds (distance) C4'-P energy: -67.853 bonds (distance) P-C4' energy: -67.065 flat angles C4'-P-C4' energy: -82.497 flat angles P-C4'-P energy: -61.970 tors. eta vs tors. theta energy: -98.068 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1427.315708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.315708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.115708 (E_RNA) where: Base-Base interactions energy: -825.286 where: short stacking energy: -366.242 Base-Backbone interact. energy: -4.660 local terms energy: -356.169729 where: bonds (distance) C4'-P energy: -70.046 bonds (distance) P-C4' energy: -72.630 flat angles C4'-P-C4' energy: -72.794 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -93.402 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1355.605890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.605890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.205890 (E_RNA) where: Base-Base interactions energy: -757.208 where: short stacking energy: -309.620 Base-Backbone interact. energy: -0.839 local terms energy: -358.159048 where: bonds (distance) C4'-P energy: -68.948 bonds (distance) P-C4' energy: -67.358 flat angles C4'-P-C4' energy: -80.154 flat angles P-C4'-P energy: -59.837 tors. eta vs tors. theta energy: -81.862 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1325.087102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.087102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.487102 (E_RNA) where: Base-Base interactions energy: -755.219 where: short stacking energy: -322.082 Base-Backbone interact. energy: 0.229 local terms energy: -332.497239 where: bonds (distance) C4'-P energy: -64.842 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -78.880 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -82.401 Dist. restrs. and SS energy: -237.600 (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: 63 Temperature: 1.250000 Total energy: -1267.334983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.334983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.934983 (E_RNA) where: Base-Base interactions energy: -711.841 where: short stacking energy: -283.342 Base-Backbone interact. energy: -1.720 local terms energy: -314.373515 where: bonds (distance) C4'-P energy: -54.115 bonds (distance) P-C4' energy: -72.214 flat angles C4'-P-C4' energy: -71.636 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -71.881 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1310.591957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.591957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.591957 (E_RNA) where: Base-Base interactions energy: -746.248 where: short stacking energy: -318.087 Base-Backbone interact. energy: -3.388 local terms energy: -317.955528 where: bonds (distance) C4'-P energy: -63.040 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -69.995 flat angles P-C4'-P energy: -41.382 tors. eta vs tors. theta energy: -83.169 Dist. restrs. and SS energy: -243.000 (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: 63 Temperature: 1.350000 Total energy: -1188.723645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.723645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.723645 (E_RNA) where: Base-Base interactions energy: -683.030 where: short stacking energy: -283.978 Base-Backbone interact. energy: 0.504 local terms energy: -272.198467 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -72.855 flat angles P-C4'-P energy: -39.902 tors. eta vs tors. theta energy: -66.008 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1581.561718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.561718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.361718 (E_RNA) where: Base-Base interactions energy: -908.231 where: short stacking energy: -388.389 Base-Backbone interact. energy: -2.917 local terms energy: -429.214198 where: bonds (distance) C4'-P energy: -81.131 bonds (distance) P-C4' energy: -83.550 flat angles C4'-P-C4' energy: -86.654 flat angles P-C4'-P energy: -58.518 tors. eta vs tors. theta energy: -119.362 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1513.477332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.477332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.677332 (E_RNA) where: Base-Base interactions energy: -883.584 where: short stacking energy: -387.431 Base-Backbone interact. energy: -2.019 local terms energy: -383.074170 where: bonds (distance) C4'-P energy: -69.704 bonds (distance) P-C4' energy: -77.957 flat angles C4'-P-C4' energy: -83.815 flat angles P-C4'-P energy: -43.758 tors. eta vs tors. theta energy: -107.840 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1458.921578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.921578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.721578 (E_RNA) where: Base-Base interactions energy: -823.912 where: short stacking energy: -365.015 Base-Backbone interact. energy: -2.203 local terms energy: -391.606314 where: bonds (distance) C4'-P energy: -78.590 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -78.715 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -113.896 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1410.029094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.029094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.029094 (E_RNA) where: Base-Base interactions energy: -805.633 where: short stacking energy: -353.402 Base-Backbone interact. energy: 0.086 local terms energy: -361.481758 where: bonds (distance) C4'-P energy: -72.601 bonds (distance) P-C4' energy: -65.164 flat angles C4'-P-C4' energy: -76.802 flat angles P-C4'-P energy: -53.332 tors. eta vs tors. theta energy: -93.583 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1425.978697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.978697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.978697 (E_RNA) where: Base-Base interactions energy: -810.346 where: short stacking energy: -338.630 Base-Backbone interact. energy: -2.100 local terms energy: -370.533324 where: bonds (distance) C4'-P energy: -73.430 bonds (distance) P-C4' energy: -61.062 flat angles C4'-P-C4' energy: -90.846 flat angles P-C4'-P energy: -48.915 tors. eta vs tors. theta energy: -96.280 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1379.240672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.240672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.040672 (E_RNA) where: Base-Base interactions energy: -767.638 where: short stacking energy: -334.779 Base-Backbone interact. energy: -3.330 local terms energy: -367.072933 where: bonds (distance) C4'-P energy: -62.567 bonds (distance) P-C4' energy: -77.565 flat angles C4'-P-C4' energy: -82.155 flat angles P-C4'-P energy: -52.268 tors. eta vs tors. theta energy: -92.518 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1361.064231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.064231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.864231 (E_RNA) where: Base-Base interactions energy: -775.792 where: short stacking energy: -330.894 Base-Backbone interact. energy: -2.732 local terms energy: -341.340087 where: bonds (distance) C4'-P energy: -73.051 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -79.747 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1245.906296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.906296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.306296 (E_RNA) where: Base-Base interactions energy: -703.100 where: short stacking energy: -269.509 Base-Backbone interact. energy: -0.744 local terms energy: -304.461816 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -59.349 flat angles P-C4'-P energy: -48.664 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1274.607131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.607131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.207131 (E_RNA) where: Base-Base interactions energy: -723.655 where: short stacking energy: -281.350 Base-Backbone interact. energy: -1.091 local terms energy: -310.461065 where: bonds (distance) C4'-P energy: -58.549 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -72.866 flat angles P-C4'-P energy: -43.338 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1193.598427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.598427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.598427 (E_RNA) where: Base-Base interactions energy: -658.341 where: short stacking energy: -258.089 Base-Backbone interact. energy: -2.122 local terms energy: -317.135529 where: bonds (distance) C4'-P energy: -71.975 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: -216.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1575.668330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.668330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.868330 (E_RNA) where: Base-Base interactions energy: -927.428 where: short stacking energy: -398.130 Base-Backbone interact. energy: -0.678 local terms energy: -402.762212 where: bonds (distance) C4'-P energy: -79.368 bonds (distance) P-C4' energy: -68.471 flat angles C4'-P-C4' energy: -87.396 flat angles P-C4'-P energy: -55.552 tors. eta vs tors. theta energy: -111.975 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1552.859859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.859859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.659859 (E_RNA) where: Base-Base interactions energy: -902.809 where: short stacking energy: -387.676 Base-Backbone interact. energy: -1.067 local terms energy: -407.783421 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -82.140 flat angles C4'-P-C4' energy: -94.619 flat angles P-C4'-P energy: -53.121 tors. eta vs tors. theta energy: -113.963 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1472.636508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.636508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.236508 (E_RNA) where: Base-Base interactions energy: -839.030 where: short stacking energy: -368.330 Base-Backbone interact. energy: -0.702 local terms energy: -393.504362 where: bonds (distance) C4'-P energy: -78.291 bonds (distance) P-C4' energy: -82.665 flat angles C4'-P-C4' energy: -75.884 flat angles P-C4'-P energy: -51.216 tors. eta vs tors. theta energy: -105.448 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1422.484653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.484653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.684653 (E_RNA) where: Base-Base interactions energy: -823.863 where: short stacking energy: -346.911 Base-Backbone interact. energy: -0.820 local terms energy: -353.002168 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -77.684 flat angles P-C4'-P energy: -51.681 tors. eta vs tors. theta energy: -89.690 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1385.539103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.539103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.139103 (E_RNA) where: Base-Base interactions energy: -786.318 where: short stacking energy: -336.690 Base-Backbone interact. energy: -1.146 local terms energy: -358.675217 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -73.255 flat angles C4'-P-C4' energy: -79.232 flat angles P-C4'-P energy: -53.292 tors. eta vs tors. theta energy: -95.616 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1397.590372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.590372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.990372 (E_RNA) where: Base-Base interactions energy: -793.979 where: short stacking energy: -344.409 Base-Backbone interact. energy: -2.080 local terms energy: -363.931458 where: bonds (distance) C4'-P energy: -68.536 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -55.926 tors. eta vs tors. theta energy: -102.099 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1324.121226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.121226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.721226 (E_RNA) where: Base-Base interactions energy: -749.578 where: short stacking energy: -318.746 Base-Backbone interact. energy: -0.419 local terms energy: -334.724998 where: bonds (distance) C4'-P energy: -74.830 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -70.027 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -88.530 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1277.890239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.890239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.690239 (E_RNA) where: Base-Base interactions energy: -715.128 where: short stacking energy: -279.248 Base-Backbone interact. energy: -0.366 local terms energy: -321.196945 where: bonds (distance) C4'-P energy: -67.411 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -71.273 flat angles P-C4'-P energy: -42.758 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1221.422918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.422918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.622918 (E_RNA) where: Base-Base interactions energy: -705.332 where: short stacking energy: -285.678 Base-Backbone interact. energy: 3.332 local terms energy: -283.622334 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -67.653 flat angles C4'-P-C4' energy: -67.157 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1202.475892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.475892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.675892 (E_RNA) where: Base-Base interactions energy: -688.131 where: short stacking energy: -283.304 Base-Backbone interact. energy: -2.913 local terms energy: -275.632085 where: bonds (distance) C4'-P energy: -53.299 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -61.541 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1558.362234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.362234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.362234 (E_RNA) where: Base-Base interactions energy: -902.532 where: short stacking energy: -405.493 Base-Backbone interact. energy: -0.982 local terms energy: -411.848805 where: bonds (distance) C4'-P energy: -83.214 bonds (distance) P-C4' energy: -75.651 flat angles C4'-P-C4' energy: -87.098 flat angles P-C4'-P energy: -53.969 tors. eta vs tors. theta energy: -111.917 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1572.535790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.535790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.735790 (E_RNA) where: Base-Base interactions energy: -913.758 where: short stacking energy: -389.182 Base-Backbone interact. energy: -2.472 local terms energy: -411.505919 where: bonds (distance) C4'-P energy: -79.925 bonds (distance) P-C4' energy: -80.869 flat angles C4'-P-C4' energy: -81.624 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -116.002 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1481.076315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.076315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.876315 (E_RNA) where: Base-Base interactions energy: -844.969 where: short stacking energy: -372.481 Base-Backbone interact. energy: -3.636 local terms energy: -391.270545 where: bonds (distance) C4'-P energy: -72.853 bonds (distance) P-C4' energy: -65.502 flat angles C4'-P-C4' energy: -88.877 flat angles P-C4'-P energy: -55.863 tors. eta vs tors. theta energy: -108.175 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1438.826505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.826505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.026505 (E_RNA) where: Base-Base interactions energy: -831.415 where: short stacking energy: -348.292 Base-Backbone interact. energy: -3.293 local terms energy: -368.318664 where: bonds (distance) C4'-P energy: -79.132 bonds (distance) P-C4' energy: -76.429 flat angles C4'-P-C4' energy: -70.444 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -92.990 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1425.179966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.179966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.779966 (E_RNA) where: Base-Base interactions energy: -814.280 where: short stacking energy: -348.337 Base-Backbone interact. energy: -3.869 local terms energy: -367.630598 where: bonds (distance) C4'-P energy: -73.088 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -80.389 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -97.829 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1373.842465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.842465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.842465 (E_RNA) where: Base-Base interactions energy: -798.408 where: short stacking energy: -340.295 Base-Backbone interact. energy: -0.904 local terms energy: -331.530312 where: bonds (distance) C4'-P energy: -55.187 bonds (distance) P-C4' energy: -58.066 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -44.658 tors. eta vs tors. theta energy: -90.932 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1340.208049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.208049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.008049 (E_RNA) where: Base-Base interactions energy: -749.355 where: short stacking energy: -313.879 Base-Backbone interact. energy: 0.512 local terms energy: -350.165199 where: bonds (distance) C4'-P energy: -69.910 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -74.495 flat angles P-C4'-P energy: -57.003 tors. eta vs tors. theta energy: -80.187 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1299.419260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.419260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.619260 (E_RNA) where: Base-Base interactions energy: -727.697 where: short stacking energy: -296.933 Base-Backbone interact. energy: -4.356 local terms energy: -322.566335 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -69.872 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -42.940 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1224.901871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.901871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.501871 (E_RNA) where: Base-Base interactions energy: -692.314 where: short stacking energy: -284.253 Base-Backbone interact. energy: -0.240 local terms energy: -292.947966 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -65.983 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1169.721743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.721743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.121743 (E_RNA) where: Base-Base interactions energy: -666.820 where: short stacking energy: -267.521 Base-Backbone interact. energy: -2.329 local terms energy: -271.973235 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -68.578 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -44.799 tors. eta vs tors. theta energy: -56.513 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1567.763094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.763094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.963094 (E_RNA) where: Base-Base interactions energy: -906.542 where: short stacking energy: -403.639 Base-Backbone interact. energy: -1.549 local terms energy: -414.872184 where: bonds (distance) C4'-P energy: -76.841 bonds (distance) P-C4' energy: -76.894 flat angles C4'-P-C4' energy: -86.256 flat angles P-C4'-P energy: -59.709 tors. eta vs tors. theta energy: -115.172 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -1575.644124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.644124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.244124 (E_RNA) where: Base-Base interactions energy: -919.753 where: short stacking energy: -405.307 Base-Backbone interact. energy: -5.027 local terms energy: -411.464316 where: bonds (distance) C4'-P energy: -74.162 bonds (distance) P-C4' energy: -69.922 flat angles C4'-P-C4' energy: -85.473 flat angles P-C4'-P energy: -61.723 tors. eta vs tors. theta energy: -120.184 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1451.001194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.001194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.801194 (E_RNA) where: Base-Base interactions energy: -838.746 where: short stacking energy: -371.469 Base-Backbone interact. energy: -3.266 local terms energy: -367.789338 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -62.286 flat angles C4'-P-C4' energy: -77.745 flat angles P-C4'-P energy: -54.497 tors. eta vs tors. theta energy: -107.818 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1464.732181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.732181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.532181 (E_RNA) where: Base-Base interactions energy: -836.583 where: short stacking energy: -366.343 Base-Backbone interact. energy: 0.728 local terms energy: -387.677010 where: bonds (distance) C4'-P energy: -70.054 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -85.884 flat angles P-C4'-P energy: -53.505 tors. eta vs tors. theta energy: -107.737 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1428.768135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.768135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.568135 (E_RNA) where: Base-Base interactions energy: -814.625 where: short stacking energy: -326.305 Base-Backbone interact. energy: -0.751 local terms energy: -372.192243 where: bonds (distance) C4'-P energy: -64.227 bonds (distance) P-C4' energy: -75.318 flat angles C4'-P-C4' energy: -82.000 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -102.452 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1389.658079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.658079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.458079 (E_RNA) where: Base-Base interactions energy: -807.276 where: short stacking energy: -334.328 Base-Backbone interact. energy: -0.637 local terms energy: -340.545569 where: bonds (distance) C4'-P energy: -58.934 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -80.762 flat angles P-C4'-P energy: -52.281 tors. eta vs tors. theta energy: -87.026 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1326.403667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.403667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.403667 (E_RNA) where: Base-Base interactions energy: -750.884 where: short stacking energy: -296.399 Base-Backbone interact. energy: -2.810 local terms energy: -329.710173 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -61.844 flat angles C4'-P-C4' energy: -72.284 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -85.989 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1287.670721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.670721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.870721 (E_RNA) where: Base-Base interactions energy: -719.488 where: short stacking energy: -304.550 Base-Backbone interact. energy: -1.217 local terms energy: -331.165808 where: bonds (distance) C4'-P energy: -73.477 bonds (distance) P-C4' energy: -71.845 flat angles C4'-P-C4' energy: -75.830 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -78.154 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1218.301865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.301865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.301865 (E_RNA) where: Base-Base interactions energy: -668.363 where: short stacking energy: -268.003 Base-Backbone interact. energy: -2.273 local terms energy: -313.665073 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -57.011 tors. eta vs tors. theta energy: -69.035 Dist. restrs. and SS energy: -234.000 (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: 67 Temperature: 1.350000 Total energy: -1196.657093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.657093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.857093 (E_RNA) where: Base-Base interactions energy: -638.946 where: short stacking energy: -263.040 Base-Backbone interact. energy: -0.207 local terms energy: -321.704073 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -75.322 flat angles C4'-P-C4' energy: -71.001 flat angles P-C4'-P energy: -50.361 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1594.500240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.500240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.500240 (E_RNA) where: Base-Base interactions energy: -940.947 where: short stacking energy: -403.241 Base-Backbone interact. energy: -1.388 local terms energy: -409.165753 where: bonds (distance) C4'-P energy: -72.274 bonds (distance) P-C4' energy: -76.657 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -58.053 tors. eta vs tors. theta energy: -119.237 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1513.741888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.741888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.341888 (E_RNA) where: Base-Base interactions energy: -893.695 where: short stacking energy: -375.834 Base-Backbone interact. energy: -2.571 local terms energy: -378.076587 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -67.048 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -57.010 tors. eta vs tors. theta energy: -102.599 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1484.416981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.416981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.216981 (E_RNA) where: Base-Base interactions energy: -855.969 where: short stacking energy: -376.916 Base-Backbone interact. energy: -2.803 local terms energy: -384.444488 where: bonds (distance) C4'-P energy: -78.652 bonds (distance) P-C4' energy: -69.341 flat angles C4'-P-C4' energy: -84.887 flat angles P-C4'-P energy: -42.629 tors. eta vs tors. theta energy: -108.934 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1453.682720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.682720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.282720 (E_RNA) where: Base-Base interactions energy: -831.764 where: short stacking energy: -347.657 Base-Backbone interact. energy: -1.151 local terms energy: -381.367617 where: bonds (distance) C4'-P energy: -70.929 bonds (distance) P-C4' energy: -75.478 flat angles C4'-P-C4' energy: -79.143 flat angles P-C4'-P energy: -56.411 tors. eta vs tors. theta energy: -99.407 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1402.916547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.916547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.116547 (E_RNA) where: Base-Base interactions energy: -794.883 where: short stacking energy: -330.425 Base-Backbone interact. energy: -1.491 local terms energy: -361.742518 where: bonds (distance) C4'-P energy: -68.198 bonds (distance) P-C4' energy: -67.375 flat angles C4'-P-C4' energy: -78.390 flat angles P-C4'-P energy: -56.473 tors. eta vs tors. theta energy: -91.307 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1403.410309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.410309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.410309 (E_RNA) where: Base-Base interactions energy: -815.650 where: short stacking energy: -348.006 Base-Backbone interact. energy: -0.941 local terms energy: -343.819322 where: bonds (distance) C4'-P energy: -62.452 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -78.090 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -96.992 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1324.523822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.523822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.723822 (E_RNA) where: Base-Base interactions energy: -758.484 where: short stacking energy: -307.115 Base-Backbone interact. energy: -0.399 local terms energy: -320.841137 where: bonds (distance) C4'-P energy: -59.339 bonds (distance) P-C4' energy: -57.613 flat angles C4'-P-C4' energy: -75.800 flat angles P-C4'-P energy: -49.787 tors. eta vs tors. theta energy: -78.302 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1291.015240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.015240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.615240 (E_RNA) where: Base-Base interactions energy: -717.534 where: short stacking energy: -288.493 Base-Backbone interact. energy: -2.075 local terms energy: -332.006808 where: bonds (distance) C4'-P energy: -60.615 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -74.798 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -83.701 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1255.258149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.258149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.858149 (E_RNA) where: Base-Base interactions energy: -722.686 where: short stacking energy: -305.883 Base-Backbone interact. energy: -1.947 local terms energy: -291.225555 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -47.388 flat angles C4'-P-C4' energy: -72.982 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -78.770 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1177.066457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.066457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.666457 (E_RNA) where: Base-Base interactions energy: -654.704 where: short stacking energy: -254.300 Base-Backbone interact. energy: -4.005 local terms energy: -287.957757 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -74.860 flat angles C4'-P-C4' energy: -65.836 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -56.122 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1598.867412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.867412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.667412 (E_RNA) where: Base-Base interactions energy: -946.363 where: short stacking energy: -393.366 Base-Backbone interact. energy: -0.806 local terms energy: -410.498575 where: bonds (distance) C4'-P energy: -79.416 bonds (distance) P-C4' energy: -80.979 flat angles C4'-P-C4' energy: -88.401 flat angles P-C4'-P energy: -45.717 tors. eta vs tors. theta energy: -115.986 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1501.199805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.199805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.199805 (E_RNA) where: Base-Base interactions energy: -856.540 where: short stacking energy: -352.133 Base-Backbone interact. energy: -2.549 local terms energy: -399.110432 where: bonds (distance) C4'-P energy: -79.681 bonds (distance) P-C4' energy: -81.910 flat angles C4'-P-C4' energy: -80.272 flat angles P-C4'-P energy: -57.822 tors. eta vs tors. theta energy: -99.426 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1473.836899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.836899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.836899 (E_RNA) where: Base-Base interactions energy: -829.124 where: short stacking energy: -351.940 Base-Backbone interact. energy: -1.694 local terms energy: -400.019418 where: bonds (distance) C4'-P energy: -72.785 bonds (distance) P-C4' energy: -84.312 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -108.859 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1462.846072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.846072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.846072 (E_RNA) where: Base-Base interactions energy: -838.097 where: short stacking energy: -358.219 Base-Backbone interact. energy: -2.068 local terms energy: -379.681908 where: bonds (distance) C4'-P energy: -64.425 bonds (distance) P-C4' energy: -77.401 flat angles C4'-P-C4' energy: -83.780 flat angles P-C4'-P energy: -58.342 tors. eta vs tors. theta energy: -95.733 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1414.835041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.835041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.435041 (E_RNA) where: Base-Base interactions energy: -810.472 where: short stacking energy: -331.824 Base-Backbone interact. energy: -1.768 local terms energy: -363.194789 where: bonds (distance) C4'-P energy: -81.316 bonds (distance) P-C4' energy: -71.837 flat angles C4'-P-C4' energy: -79.885 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -84.999 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1373.079317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.079317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.679317 (E_RNA) where: Base-Base interactions energy: -764.357 where: short stacking energy: -327.702 Base-Backbone interact. energy: -0.207 local terms energy: -369.115006 where: bonds (distance) C4'-P energy: -66.013 bonds (distance) P-C4' energy: -69.297 flat angles C4'-P-C4' energy: -84.962 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -96.518 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1330.850715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.450715 (E_RNA) where: Base-Base interactions energy: -747.824 where: short stacking energy: -312.244 Base-Backbone interact. energy: -0.335 local terms energy: -343.291147 where: bonds (distance) C4'-P energy: -73.219 bonds (distance) P-C4' energy: -76.040 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -86.942 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1326.866471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.866471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.666471 (E_RNA) where: Base-Base interactions energy: -753.481 where: short stacking energy: -294.516 Base-Backbone interact. energy: -2.680 local terms energy: -329.504748 where: bonds (distance) C4'-P energy: -75.717 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -69.089 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -69.813 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1258.548206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.548206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.948206 (E_RNA) where: Base-Base interactions energy: -703.039 where: short stacking energy: -294.325 Base-Backbone interact. energy: -4.952 local terms energy: -312.956862 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -67.035 flat angles C4'-P-C4' energy: -81.820 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1237.378068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.378068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.178068 (E_RNA) where: Base-Base interactions energy: -705.083 where: short stacking energy: -281.034 Base-Backbone interact. energy: -2.568 local terms energy: -297.526474 where: bonds (distance) C4'-P energy: -55.784 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -69.125 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1602.651766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.651766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.451766 (E_RNA) where: Base-Base interactions energy: -929.965 where: short stacking energy: -396.438 Base-Backbone interact. energy: -4.359 local terms energy: -427.127683 where: bonds (distance) C4'-P energy: -78.947 bonds (distance) P-C4' energy: -75.864 flat angles C4'-P-C4' energy: -88.124 flat angles P-C4'-P energy: -67.509 tors. eta vs tors. theta energy: -116.683 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1527.467713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.467713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.467713 (E_RNA) where: Base-Base interactions energy: -889.975 where: short stacking energy: -383.711 Base-Backbone interact. energy: 1.145 local terms energy: -395.637643 where: bonds (distance) C4'-P energy: -72.044 bonds (distance) P-C4' energy: -66.811 flat angles C4'-P-C4' energy: -89.425 flat angles P-C4'-P energy: -58.431 tors. eta vs tors. theta energy: -108.926 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1469.311746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.311746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.311746 (E_RNA) where: Base-Base interactions energy: -843.005 where: short stacking energy: -351.240 Base-Backbone interact. energy: -2.143 local terms energy: -381.163808 where: bonds (distance) C4'-P energy: -71.711 bonds (distance) P-C4' energy: -68.312 flat angles C4'-P-C4' energy: -83.759 flat angles P-C4'-P energy: -57.536 tors. eta vs tors. theta energy: -99.847 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1417.953846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.953846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.953846 (E_RNA) where: Base-Base interactions energy: -807.378 where: short stacking energy: -338.433 Base-Backbone interact. energy: -0.876 local terms energy: -366.699289 where: bonds (distance) C4'-P energy: -69.178 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -87.542 flat angles P-C4'-P energy: -54.235 tors. eta vs tors. theta energy: -83.800 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1413.122460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.122460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.922460 (E_RNA) where: Base-Base interactions energy: -810.873 where: short stacking energy: -337.254 Base-Backbone interact. energy: -2.461 local terms energy: -358.588456 where: bonds (distance) C4'-P energy: -71.981 bonds (distance) P-C4' energy: -66.512 flat angles C4'-P-C4' energy: -76.563 flat angles P-C4'-P energy: -55.139 tors. eta vs tors. theta energy: -88.393 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1386.910542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.910542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.510542 (E_RNA) where: Base-Base interactions energy: -785.490 where: short stacking energy: -312.692 Base-Backbone interact. energy: -2.850 local terms energy: -359.170477 where: bonds (distance) C4'-P energy: -64.290 bonds (distance) P-C4' energy: -65.135 flat angles C4'-P-C4' energy: -93.183 flat angles P-C4'-P energy: -49.411 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1328.910931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.910931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.710931 (E_RNA) where: Base-Base interactions energy: -729.955 where: short stacking energy: -304.890 Base-Backbone interact. energy: -2.956 local terms energy: -354.800094 where: bonds (distance) C4'-P energy: -62.889 bonds (distance) P-C4' energy: -73.563 flat angles C4'-P-C4' energy: -84.660 flat angles P-C4'-P energy: -53.739 tors. eta vs tors. theta energy: -79.948 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1304.671491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.671491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.271491 (E_RNA) where: Base-Base interactions energy: -751.086 where: short stacking energy: -294.379 Base-Backbone interact. energy: -3.464 local terms energy: -310.720875 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -59.294 flat angles C4'-P-C4' energy: -67.925 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -80.300 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1262.544903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.544903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.344903 (E_RNA) where: Base-Base interactions energy: -740.040 where: short stacking energy: -303.809 Base-Backbone interact. energy: 13.423 local terms energy: -294.727636 where: bonds (distance) C4'-P energy: -50.674 bonds (distance) P-C4' energy: -57.338 flat angles C4'-P-C4' energy: -75.346 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -78.018 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1208.028041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.028041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.228041 (E_RNA) where: Base-Base interactions energy: -667.876 where: short stacking energy: -271.228 Base-Backbone interact. energy: 6.266 local terms energy: -301.617987 where: bonds (distance) C4'-P energy: -63.252 bonds (distance) P-C4' energy: -62.413 flat angles C4'-P-C4' energy: -66.006 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: -244.800 (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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1595.409405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.409405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.009405 (E_RNA) where: Base-Base interactions energy: -938.242 where: short stacking energy: -397.237 Base-Backbone interact. energy: -0.731 local terms energy: -417.035929 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -74.836 flat angles C4'-P-C4' energy: -87.339 flat angles P-C4'-P energy: -66.240 tors. eta vs tors. theta energy: -117.439 Dist. restrs. and SS energy: -239.400 (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: 71 Temperature: 0.950000 Total energy: -1508.965873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.965873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.165873 (E_RNA) where: Base-Base interactions energy: -867.943 where: short stacking energy: -366.777 Base-Backbone interact. energy: -2.964 local terms energy: -402.259366 where: bonds (distance) C4'-P energy: -76.166 bonds (distance) P-C4' energy: -78.081 flat angles C4'-P-C4' energy: -88.070 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -112.524 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1474.012237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.012237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.812237 (E_RNA) where: Base-Base interactions energy: -865.840 where: short stacking energy: -370.767 Base-Backbone interact. energy: 2.456 local terms energy: -369.427833 where: bonds (distance) C4'-P energy: -66.027 bonds (distance) P-C4' energy: -69.886 flat angles C4'-P-C4' energy: -81.637 flat angles P-C4'-P energy: -49.268 tors. eta vs tors. theta energy: -102.609 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1433.170996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.170996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.370996 (E_RNA) where: Base-Base interactions energy: -828.097 where: short stacking energy: -344.600 Base-Backbone interact. energy: -3.877 local terms energy: -365.397016 where: bonds (distance) C4'-P energy: -60.558 bonds (distance) P-C4' energy: -69.511 flat angles C4'-P-C4' energy: -88.300 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -87.369 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1413.864535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.864535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.664535 (E_RNA) where: Base-Base interactions energy: -813.747 where: short stacking energy: -341.566 Base-Backbone interact. energy: -1.228 local terms energy: -357.689225 where: bonds (distance) C4'-P energy: -62.675 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -84.102 flat angles P-C4'-P energy: -49.096 tors. eta vs tors. theta energy: -94.076 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1367.908007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.908007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.908007 (E_RNA) where: Base-Base interactions energy: -785.184 where: short stacking energy: -335.871 Base-Backbone interact. energy: -2.108 local terms energy: -346.616006 where: bonds (distance) C4'-P energy: -57.314 bonds (distance) P-C4' energy: -76.846 flat angles C4'-P-C4' energy: -74.734 flat angles P-C4'-P energy: -48.794 tors. eta vs tors. theta energy: -88.928 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1333.587254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.587254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.187254 (E_RNA) where: Base-Base interactions energy: -756.401 where: short stacking energy: -314.657 Base-Backbone interact. energy: -2.079 local terms energy: -335.707558 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -56.814 flat angles C4'-P-C4' energy: -72.726 flat angles P-C4'-P energy: -59.734 tors. eta vs tors. theta energy: -86.037 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1282.551917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.551917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.751917 (E_RNA) where: Base-Base interactions energy: -718.568 where: short stacking energy: -282.487 Base-Backbone interact. energy: 1.542 local terms energy: -329.725220 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -70.752 flat angles C4'-P-C4' energy: -76.452 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -72.755 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1301.148703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.148703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.148703 (E_RNA) where: Base-Base interactions energy: -743.977 where: short stacking energy: -314.122 Base-Backbone interact. energy: -3.063 local terms energy: -311.108153 where: bonds (distance) C4'-P energy: -64.765 bonds (distance) P-C4' energy: -56.510 flat angles C4'-P-C4' energy: -73.206 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -73.460 Dist. restrs. and SS energy: -243.000 (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: 71 Temperature: 1.350000 Total energy: -1230.765641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.765641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.565641 (E_RNA) where: Base-Base interactions energy: -707.518 where: short stacking energy: -286.997 Base-Backbone interact. energy: -0.226 local terms energy: -281.821370 where: bonds (distance) C4'-P energy: -53.997 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -45.618 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1591.116195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.116195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.116195 (E_RNA) where: Base-Base interactions energy: -939.169 where: short stacking energy: -388.736 Base-Backbone interact. energy: -3.639 local terms energy: -405.308890 where: bonds (distance) C4'-P energy: -72.107 bonds (distance) P-C4' energy: -77.403 flat angles C4'-P-C4' energy: -81.104 flat angles P-C4'-P energy: -59.283 tors. eta vs tors. theta energy: -115.413 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1523.811027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.811027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.811027 (E_RNA) where: Base-Base interactions energy: -878.294 where: short stacking energy: -379.428 Base-Backbone interact. energy: -1.226 local terms energy: -401.291148 where: bonds (distance) C4'-P energy: -77.507 bonds (distance) P-C4' energy: -72.631 flat angles C4'-P-C4' energy: -85.894 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -111.427 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1460.550055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.550055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.750055 (E_RNA) where: Base-Base interactions energy: -830.767 where: short stacking energy: -356.051 Base-Backbone interact. energy: -0.843 local terms energy: -384.140082 where: bonds (distance) C4'-P energy: -71.002 bonds (distance) P-C4' energy: -79.394 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -54.531 tors. eta vs tors. theta energy: -101.159 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1455.744702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.744702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.744702 (E_RNA) where: Base-Base interactions energy: -831.047 where: short stacking energy: -345.485 Base-Backbone interact. energy: -1.421 local terms energy: -380.277116 where: bonds (distance) C4'-P energy: -65.528 bonds (distance) P-C4' energy: -76.390 flat angles C4'-P-C4' energy: -80.080 flat angles P-C4'-P energy: -53.603 tors. eta vs tors. theta energy: -104.676 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1420.135490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.135490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.335490 (E_RNA) where: Base-Base interactions energy: -801.393 where: short stacking energy: -342.148 Base-Backbone interact. energy: -4.486 local terms energy: -378.456115 where: bonds (distance) C4'-P energy: -79.079 bonds (distance) P-C4' energy: -76.533 flat angles C4'-P-C4' energy: -74.064 flat angles P-C4'-P energy: -53.258 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1393.962977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.962977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.162977 (E_RNA) where: Base-Base interactions energy: -803.760 where: short stacking energy: -339.351 Base-Backbone interact. energy: -0.388 local terms energy: -354.015328 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -68.948 flat angles C4'-P-C4' energy: -81.803 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -86.395 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1356.648287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.648287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.048287 (E_RNA) where: Base-Base interactions energy: -785.636 where: short stacking energy: -329.412 Base-Backbone interact. energy: 0.242 local terms energy: -333.654794 where: bonds (distance) C4'-P energy: -68.215 bonds (distance) P-C4' energy: -72.994 flat angles C4'-P-C4' energy: -69.454 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -90.624 Dist. restrs. and SS energy: -237.600 (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: 72 Temperature: 1.250000 Total energy: -1275.812727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.812727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.612727 (E_RNA) where: Base-Base interactions energy: -727.268 where: short stacking energy: -288.588 Base-Backbone interact. energy: 1.641 local terms energy: -308.986078 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -61.982 flat angles C4'-P-C4' energy: -77.235 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -70.061 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1299.265956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.265956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.065956 (E_RNA) where: Base-Base interactions energy: -739.378 where: short stacking energy: -301.346 Base-Backbone interact. energy: -0.964 local terms energy: -317.724219 where: bonds (distance) C4'-P energy: -58.592 bonds (distance) P-C4' energy: -69.488 flat angles C4'-P-C4' energy: -67.487 flat angles P-C4'-P energy: -45.511 tors. eta vs tors. theta energy: -76.646 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1225.638230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.638230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.438230 (E_RNA) where: Base-Base interactions energy: -689.128 where: short stacking energy: -284.754 Base-Backbone interact. energy: -1.494 local terms energy: -293.816121 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -66.792 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -54.622 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1602.226260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.226260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.026260 (E_RNA) where: Base-Base interactions energy: -929.545 where: short stacking energy: -391.100 Base-Backbone interact. energy: -1.547 local terms energy: -429.934533 where: bonds (distance) C4'-P energy: -80.496 bonds (distance) P-C4' energy: -83.004 flat angles C4'-P-C4' energy: -89.593 flat angles P-C4'-P energy: -63.159 tors. eta vs tors. theta energy: -113.682 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1532.875466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.875466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.075466 (E_RNA) where: Base-Base interactions energy: -887.057 where: short stacking energy: -366.345 Base-Backbone interact. energy: -3.619 local terms energy: -397.399473 where: bonds (distance) C4'-P energy: -72.049 bonds (distance) P-C4' energy: -76.038 flat angles C4'-P-C4' energy: -90.693 flat angles P-C4'-P energy: -54.182 tors. eta vs tors. theta energy: -104.437 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1442.514827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.514827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.314827 (E_RNA) where: Base-Base interactions energy: -827.129 where: short stacking energy: -355.225 Base-Backbone interact. energy: -3.093 local terms energy: -371.093176 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -61.852 flat angles C4'-P-C4' energy: -83.611 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -99.650 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1421.467536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.467536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.467536 (E_RNA) where: Base-Base interactions energy: -809.973 where: short stacking energy: -344.512 Base-Backbone interact. energy: -0.302 local terms energy: -368.192687 where: bonds (distance) C4'-P energy: -78.520 bonds (distance) P-C4' energy: -73.881 flat angles C4'-P-C4' energy: -79.906 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -89.790 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1452.897241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.897241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.897241 (E_RNA) where: Base-Base interactions energy: -831.199 where: short stacking energy: -364.785 Base-Backbone interact. energy: -2.452 local terms energy: -376.246019 where: bonds (distance) C4'-P energy: -68.798 bonds (distance) P-C4' energy: -74.390 flat angles C4'-P-C4' energy: -84.797 flat angles P-C4'-P energy: -56.095 tors. eta vs tors. theta energy: -92.166 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1352.537997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.537997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.537997 (E_RNA) where: Base-Base interactions energy: -764.083 where: short stacking energy: -328.453 Base-Backbone interact. energy: -3.198 local terms energy: -342.257042 where: bonds (distance) C4'-P energy: -67.577 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -91.442 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1347.866779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.866779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.866779 (E_RNA) where: Base-Base interactions energy: -770.966 where: short stacking energy: -307.637 Base-Backbone interact. energy: -2.106 local terms energy: -331.794112 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -71.117 flat angles C4'-P-C4' energy: -77.559 flat angles P-C4'-P energy: -49.099 tors. eta vs tors. theta energy: -83.474 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1274.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.479843 (E_RNA) where: Base-Base interactions energy: -730.628 where: short stacking energy: -282.936 Base-Backbone interact. energy: 5.647 local terms energy: -310.499334 where: bonds (distance) C4'-P energy: -70.852 bonds (distance) P-C4' energy: -57.985 flat angles C4'-P-C4' energy: -67.687 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1288.034864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.034864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.634864 (E_RNA) where: Base-Base interactions energy: -741.312 where: short stacking energy: -305.221 Base-Backbone interact. energy: -0.961 local terms energy: -306.362254 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -56.410 flat angles C4'-P-C4' energy: -64.761 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -71.755 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1224.636516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.636516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.836516 (E_RNA) where: Base-Base interactions energy: -689.074 where: short stacking energy: -275.021 Base-Backbone interact. energy: 6.274 local terms energy: -306.036943 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -68.887 flat angles C4'-P-C4' energy: -77.631 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1591.439238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.439238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.639238 (E_RNA) where: Base-Base interactions energy: -946.840 where: short stacking energy: -412.189 Base-Backbone interact. energy: 2.828 local terms energy: -402.627924 where: bonds (distance) C4'-P energy: -75.800 bonds (distance) P-C4' energy: -70.379 flat angles C4'-P-C4' energy: -79.358 flat angles P-C4'-P energy: -58.878 tors. eta vs tors. theta energy: -118.213 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1519.996119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.996119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.196119 (E_RNA) where: Base-Base interactions energy: -880.614 where: short stacking energy: -366.983 Base-Backbone interact. energy: -0.232 local terms energy: -394.350068 where: bonds (distance) C4'-P energy: -69.770 bonds (distance) P-C4' energy: -80.317 flat angles C4'-P-C4' energy: -88.697 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -103.419 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1433.362190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.362190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.162190 (E_RNA) where: Base-Base interactions energy: -814.061 where: short stacking energy: -336.000 Base-Backbone interact. energy: 0.043 local terms energy: -378.144515 where: bonds (distance) C4'-P energy: -77.764 bonds (distance) P-C4' energy: -74.594 flat angles C4'-P-C4' energy: -80.838 flat angles P-C4'-P energy: -55.858 tors. eta vs tors. theta energy: -89.091 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1451.720470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.720470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.520470 (E_RNA) where: Base-Base interactions energy: -845.208 where: short stacking energy: -361.572 Base-Backbone interact. energy: -1.795 local terms energy: -363.516956 where: bonds (distance) C4'-P energy: -53.224 bonds (distance) P-C4' energy: -74.897 flat angles C4'-P-C4' energy: -81.607 flat angles P-C4'-P energy: -58.149 tors. eta vs tors. theta energy: -95.640 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1437.077766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.077766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.277766 (E_RNA) where: Base-Base interactions energy: -831.800 where: short stacking energy: -365.272 Base-Backbone interact. energy: -2.755 local terms energy: -357.723179 where: bonds (distance) C4'-P energy: -58.644 bonds (distance) P-C4' energy: -79.024 flat angles C4'-P-C4' energy: -77.915 flat angles P-C4'-P energy: -54.298 tors. eta vs tors. theta energy: -87.841 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1368.613854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.613854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.613854 (E_RNA) where: Base-Base interactions energy: -750.888 where: short stacking energy: -305.098 Base-Backbone interact. energy: -2.404 local terms energy: -372.322009 where: bonds (distance) C4'-P energy: -75.995 bonds (distance) P-C4' energy: -65.386 flat angles C4'-P-C4' energy: -85.404 flat angles P-C4'-P energy: -57.609 tors. eta vs tors. theta energy: -87.929 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1335.280547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.280547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.080547 (E_RNA) where: Base-Base interactions energy: -741.397 where: short stacking energy: -306.564 Base-Backbone interact. energy: -1.206 local terms energy: -351.477778 where: bonds (distance) C4'-P energy: -51.707 bonds (distance) P-C4' energy: -77.227 flat angles C4'-P-C4' energy: -81.405 flat angles P-C4'-P energy: -58.240 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1259.687213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.687213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.887213 (E_RNA) where: Base-Base interactions energy: -688.424 where: short stacking energy: -265.374 Base-Backbone interact. energy: 2.392 local terms energy: -337.855031 where: bonds (distance) C4'-P energy: -69.338 bonds (distance) P-C4' energy: -73.608 flat angles C4'-P-C4' energy: -70.697 flat angles P-C4'-P energy: -47.427 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1255.626291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.626291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.826291 (E_RNA) where: Base-Base interactions energy: -740.333 where: short stacking energy: -297.667 Base-Backbone interact. energy: 0.329 local terms energy: -270.822629 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -77.731 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1247.569963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.569963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.169963 (E_RNA) where: Base-Base interactions energy: -713.030 where: short stacking energy: -281.696 Base-Backbone interact. energy: 0.380 local terms energy: -295.520427 where: bonds (distance) C4'-P energy: -61.846 bonds (distance) P-C4' energy: -60.816 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1597.917452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.917452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.917452 (E_RNA) where: Base-Base interactions energy: -950.395 where: short stacking energy: -403.664 Base-Backbone interact. energy: -3.328 local terms energy: -401.194559 where: bonds (distance) C4'-P energy: -77.261 bonds (distance) P-C4' energy: -72.356 flat angles C4'-P-C4' energy: -80.827 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -111.949 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1517.536271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.536271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.736271 (E_RNA) where: Base-Base interactions energy: -873.394 where: short stacking energy: -358.682 Base-Backbone interact. energy: -5.356 local terms energy: -393.986184 where: bonds (distance) C4'-P energy: -76.622 bonds (distance) P-C4' energy: -79.542 flat angles C4'-P-C4' energy: -80.262 flat angles P-C4'-P energy: -50.172 tors. eta vs tors. theta energy: -107.389 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1449.320908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.320908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.920908 (E_RNA) where: Base-Base interactions energy: -823.988 where: short stacking energy: -345.549 Base-Backbone interact. energy: -2.218 local terms energy: -383.715298 where: bonds (distance) C4'-P energy: -68.017 bonds (distance) P-C4' energy: -78.802 flat angles C4'-P-C4' energy: -83.598 flat angles P-C4'-P energy: -55.430 tors. eta vs tors. theta energy: -97.868 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1438.277775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.277775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.277775 (E_RNA) where: Base-Base interactions energy: -807.999 where: short stacking energy: -339.658 Base-Backbone interact. energy: 0.414 local terms energy: -387.693065 where: bonds (distance) C4'-P energy: -74.271 bonds (distance) P-C4' energy: -77.047 flat angles C4'-P-C4' energy: -79.450 flat angles P-C4'-P energy: -54.495 tors. eta vs tors. theta energy: -102.431 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1461.615010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.615010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.815010 (E_RNA) where: Base-Base interactions energy: -839.698 where: short stacking energy: -354.419 Base-Backbone interact. energy: -1.811 local terms energy: -375.306885 where: bonds (distance) C4'-P energy: -65.498 bonds (distance) P-C4' energy: -78.167 flat angles C4'-P-C4' energy: -78.716 flat angles P-C4'-P energy: -49.339 tors. eta vs tors. theta energy: -103.586 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1384.736466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.736466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.536466 (E_RNA) where: Base-Base interactions energy: -798.993 where: short stacking energy: -324.873 Base-Backbone interact. energy: -5.752 local terms energy: -338.792206 where: bonds (distance) C4'-P energy: -63.711 bonds (distance) P-C4' energy: -66.380 flat angles C4'-P-C4' energy: -72.396 flat angles P-C4'-P energy: -50.259 tors. eta vs tors. theta energy: -86.046 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1334.004322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.004322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.404322 (E_RNA) where: Base-Base interactions energy: -762.303 where: short stacking energy: -307.370 Base-Backbone interact. energy: -2.260 local terms energy: -331.840781 where: bonds (distance) C4'-P energy: -64.229 bonds (distance) P-C4' energy: -63.021 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -46.218 tors. eta vs tors. theta energy: -80.920 Dist. restrs. and SS energy: -237.600 (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: 75 Temperature: 1.250000 Total energy: -1280.347600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.347600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.747600 (E_RNA) where: Base-Base interactions energy: -735.513 where: short stacking energy: -310.945 Base-Backbone interact. energy: -1.007 local terms energy: -306.227721 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -78.743 flat angles P-C4'-P energy: -49.355 tors. eta vs tors. theta energy: -81.035 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1272.059269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.059269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.659269 (E_RNA) where: Base-Base interactions energy: -720.950 where: short stacking energy: -311.619 Base-Backbone interact. energy: 0.621 local terms energy: -312.330352 where: bonds (distance) C4'-P energy: -69.142 bonds (distance) P-C4' energy: -61.162 flat angles C4'-P-C4' energy: -65.213 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -74.102 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1232.049040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.049040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.049040 (E_RNA) where: Base-Base interactions energy: -698.551 where: short stacking energy: -277.062 Base-Backbone interact. energy: -0.587 local terms energy: -289.910954 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -65.979 flat angles P-C4'-P energy: -46.727 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1591.593276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.593276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.793276 (E_RNA) where: Base-Base interactions energy: -911.414 where: short stacking energy: -376.726 Base-Backbone interact. energy: -1.684 local terms energy: -433.696025 where: bonds (distance) C4'-P energy: -70.760 bonds (distance) P-C4' energy: -86.822 flat angles C4'-P-C4' energy: -93.160 flat angles P-C4'-P energy: -67.379 tors. eta vs tors. theta energy: -115.574 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1491.703910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.703910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.503910 (E_RNA) where: Base-Base interactions energy: -863.978 where: short stacking energy: -391.839 Base-Backbone interact. energy: -2.644 local terms energy: -383.881963 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -63.560 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -62.833 tors. eta vs tors. theta energy: -108.783 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1447.738906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.738906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.938906 (E_RNA) where: Base-Base interactions energy: -797.763 where: short stacking energy: -336.093 Base-Backbone interact. energy: -4.449 local terms energy: -400.727330 where: bonds (distance) C4'-P energy: -82.963 bonds (distance) P-C4' energy: -79.616 flat angles C4'-P-C4' energy: -85.928 flat angles P-C4'-P energy: -57.471 tors. eta vs tors. theta energy: -94.749 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1439.962059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.962059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.962059 (E_RNA) where: Base-Base interactions energy: -819.666 where: short stacking energy: -341.390 Base-Backbone interact. energy: 1.285 local terms energy: -378.580797 where: bonds (distance) C4'-P energy: -81.110 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -58.822 tors. eta vs tors. theta energy: -84.626 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1432.016395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.016395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.016395 (E_RNA) where: Base-Base interactions energy: -823.318 where: short stacking energy: -361.203 Base-Backbone interact. energy: -2.132 local terms energy: -372.566943 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -77.723 flat angles C4'-P-C4' energy: -78.494 flat angles P-C4'-P energy: -54.373 tors. eta vs tors. theta energy: -99.418 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1389.833974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.833974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.033974 (E_RNA) where: Base-Base interactions energy: -793.502 where: short stacking energy: -307.890 Base-Backbone interact. energy: -1.343 local terms energy: -350.188852 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -64.428 flat angles C4'-P-C4' energy: -78.113 flat angles P-C4'-P energy: -55.520 tors. eta vs tors. theta energy: -88.025 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1325.926354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.926354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.326354 (E_RNA) where: Base-Base interactions energy: -736.440 where: short stacking energy: -289.506 Base-Backbone interact. energy: -0.694 local terms energy: -351.192735 where: bonds (distance) C4'-P energy: -76.987 bonds (distance) P-C4' energy: -72.359 flat angles C4'-P-C4' energy: -78.752 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -82.598 Dist. restrs. and SS energy: -237.600 (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: 76 Temperature: 1.250000 Total energy: -1274.268707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.268707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.668707 (E_RNA) where: Base-Base interactions energy: -703.914 where: short stacking energy: -266.666 Base-Backbone interact. energy: -3.109 local terms energy: -329.645581 where: bonds (distance) C4'-P energy: -64.765 bonds (distance) P-C4' energy: -71.196 flat angles C4'-P-C4' energy: -75.099 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -75.465 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1274.546760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.546760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.746760 (E_RNA) where: Base-Base interactions energy: -731.362 where: short stacking energy: -294.520 Base-Backbone interact. energy: -0.924 local terms energy: -306.461195 where: bonds (distance) C4'-P energy: -65.845 bonds (distance) P-C4' energy: -56.081 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -52.685 tors. eta vs tors. theta energy: -72.901 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1234.123374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.123374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.523374 (E_RNA) where: Base-Base interactions energy: -684.326 where: short stacking energy: -277.152 Base-Backbone interact. energy: -1.797 local terms energy: -310.400420 where: bonds (distance) C4'-P energy: -67.388 bonds (distance) P-C4' energy: -65.068 flat angles C4'-P-C4' energy: -68.925 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -69.210 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1595.844334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.844334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.644334 (E_RNA) where: Base-Base interactions energy: -933.043 where: short stacking energy: -385.540 Base-Backbone interact. energy: -3.651 local terms energy: -417.950509 where: bonds (distance) C4'-P energy: -79.547 bonds (distance) P-C4' energy: -78.046 flat angles C4'-P-C4' energy: -93.965 flat angles P-C4'-P energy: -60.497 tors. eta vs tors. theta energy: -105.895 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1482.653612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.653612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.853612 (E_RNA) where: Base-Base interactions energy: -851.671 where: short stacking energy: -386.343 Base-Backbone interact. energy: -2.993 local terms energy: -383.188806 where: bonds (distance) C4'-P energy: -73.759 bonds (distance) P-C4' energy: -70.641 flat angles C4'-P-C4' energy: -81.505 flat angles P-C4'-P energy: -48.677 tors. eta vs tors. theta energy: -108.607 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1462.514484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.514484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.514484 (E_RNA) where: Base-Base interactions energy: -824.503 where: short stacking energy: -361.363 Base-Backbone interact. energy: -2.466 local terms energy: -392.545750 where: bonds (distance) C4'-P energy: -66.024 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -88.684 flat angles P-C4'-P energy: -69.585 tors. eta vs tors. theta energy: -101.097 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1442.783331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.783331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.783331 (E_RNA) where: Base-Base interactions energy: -830.051 where: short stacking energy: -360.426 Base-Backbone interact. energy: -2.175 local terms energy: -367.557191 where: bonds (distance) C4'-P energy: -58.222 bonds (distance) P-C4' energy: -62.965 flat angles C4'-P-C4' energy: -83.394 flat angles P-C4'-P energy: -59.937 tors. eta vs tors. theta energy: -103.039 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1415.746668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.746668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.746668 (E_RNA) where: Base-Base interactions energy: -821.240 where: short stacking energy: -351.229 Base-Backbone interact. energy: -3.117 local terms energy: -348.389673 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -64.188 flat angles C4'-P-C4' energy: -75.492 flat angles P-C4'-P energy: -57.142 tors. eta vs tors. theta energy: -91.366 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1408.506167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.506167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.106167 (E_RNA) where: Base-Base interactions energy: -814.842 where: short stacking energy: -354.653 Base-Backbone interact. energy: -1.472 local terms energy: -352.791598 where: bonds (distance) C4'-P energy: -52.158 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -80.709 flat angles P-C4'-P energy: -48.118 tors. eta vs tors. theta energy: -98.409 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1386.086806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.086806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.686806 (E_RNA) where: Base-Base interactions energy: -799.516 where: short stacking energy: -332.086 Base-Backbone interact. energy: -3.539 local terms energy: -343.631203 where: bonds (distance) C4'-P energy: -59.966 bonds (distance) P-C4' energy: -71.664 flat angles C4'-P-C4' energy: -67.564 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -96.331 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1280.367021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.367021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.167021 (E_RNA) where: Base-Base interactions energy: -735.272 where: short stacking energy: -313.165 Base-Backbone interact. energy: -2.176 local terms energy: -301.718390 where: bonds (distance) C4'-P energy: -48.890 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -75.863 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1245.739386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.739386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.139386 (E_RNA) where: Base-Base interactions energy: -680.348 where: short stacking energy: -272.142 Base-Backbone interact. energy: -1.415 local terms energy: -326.376777 where: bonds (distance) C4'-P energy: -66.386 bonds (distance) P-C4' energy: -69.253 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -46.791 tors. eta vs tors. theta energy: -75.930 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1225.039303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.039303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.039303 (E_RNA) where: Base-Base interactions energy: -679.031 where: short stacking energy: -283.977 Base-Backbone interact. energy: -2.097 local terms energy: -309.911294 where: bonds (distance) C4'-P energy: -60.355 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -63.250 flat angles P-C4'-P energy: -43.431 tors. eta vs tors. theta energy: -73.626 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1586.323232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.323232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.523232 (E_RNA) where: Base-Base interactions energy: -938.233 where: short stacking energy: -392.382 Base-Backbone interact. energy: -1.174 local terms energy: -402.116493 where: bonds (distance) C4'-P energy: -76.618 bonds (distance) P-C4' energy: -76.570 flat angles C4'-P-C4' energy: -92.423 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -117.451 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1506.243354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.243354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.243354 (E_RNA) where: Base-Base interactions energy: -865.718 where: short stacking energy: -378.258 Base-Backbone interact. energy: -2.931 local terms energy: -394.594689 where: bonds (distance) C4'-P energy: -64.080 bonds (distance) P-C4' energy: -72.450 flat angles C4'-P-C4' energy: -89.560 flat angles P-C4'-P energy: -58.638 tors. eta vs tors. theta energy: -109.866 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1455.482607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.482607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.282607 (E_RNA) where: Base-Base interactions energy: -827.119 where: short stacking energy: -350.848 Base-Backbone interact. energy: -3.429 local terms energy: -383.735281 where: bonds (distance) C4'-P energy: -71.004 bonds (distance) P-C4' energy: -67.756 flat angles C4'-P-C4' energy: -89.217 flat angles P-C4'-P energy: -57.453 tors. eta vs tors. theta energy: -98.304 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1468.995245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.995245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.795245 (E_RNA) where: Base-Base interactions energy: -860.147 where: short stacking energy: -347.022 Base-Backbone interact. energy: -0.902 local terms energy: -366.746033 where: bonds (distance) C4'-P energy: -67.988 bonds (distance) P-C4' energy: -65.520 flat angles C4'-P-C4' energy: -81.420 flat angles P-C4'-P energy: -49.941 tors. eta vs tors. theta energy: -101.877 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1373.343468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.343468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.343468 (E_RNA) where: Base-Base interactions energy: -784.665 where: short stacking energy: -337.212 Base-Backbone interact. energy: -2.836 local terms energy: -342.842970 where: bonds (distance) C4'-P energy: -63.562 bonds (distance) P-C4' energy: -70.156 flat angles C4'-P-C4' energy: -71.239 flat angles P-C4'-P energy: -45.733 tors. eta vs tors. theta energy: -92.154 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1362.478791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.478791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.478791 (E_RNA) where: Base-Base interactions energy: -757.395 where: short stacking energy: -315.673 Base-Backbone interact. energy: -1.751 local terms energy: -360.333104 where: bonds (distance) C4'-P energy: -77.736 bonds (distance) P-C4' energy: -74.630 flat angles C4'-P-C4' energy: -69.488 flat angles P-C4'-P energy: -54.200 tors. eta vs tors. theta energy: -84.280 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1352.966827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.966827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.166827 (E_RNA) where: Base-Base interactions energy: -782.882 where: short stacking energy: -324.022 Base-Backbone interact. energy: -2.768 local terms energy: -331.516423 where: bonds (distance) C4'-P energy: -65.359 bonds (distance) P-C4' energy: -62.595 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -38.450 tors. eta vs tors. theta energy: -87.417 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1291.041134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.041134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.441134 (E_RNA) where: Base-Base interactions energy: -721.659 where: short stacking energy: -292.218 Base-Backbone interact. energy: -0.638 local terms energy: -331.143905 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -71.294 flat angles C4'-P-C4' energy: -75.322 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -80.622 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1258.273952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.273952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.873952 (E_RNA) where: Base-Base interactions energy: -693.028 where: short stacking energy: -275.350 Base-Backbone interact. energy: -4.729 local terms energy: -321.117610 where: bonds (distance) C4'-P energy: -53.528 bonds (distance) P-C4' energy: -71.329 flat angles C4'-P-C4' energy: -82.036 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1221.616702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.616702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.016702 (E_RNA) where: Base-Base interactions energy: -685.915 where: short stacking energy: -267.367 Base-Backbone interact. energy: 1.755 local terms energy: -299.856766 where: bonds (distance) C4'-P energy: -64.054 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -75.132 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1579.169136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.169136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.169136 (E_RNA) where: Base-Base interactions energy: -908.490 where: short stacking energy: -391.138 Base-Backbone interact. energy: -2.354 local terms energy: -425.324993 where: bonds (distance) C4'-P energy: -81.375 bonds (distance) P-C4' energy: -77.777 flat angles C4'-P-C4' energy: -89.254 flat angles P-C4'-P energy: -61.673 tors. eta vs tors. theta energy: -115.247 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1513.896890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.896890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.696890 (E_RNA) where: Base-Base interactions energy: -859.581 where: short stacking energy: -388.215 Base-Backbone interact. energy: -2.151 local terms energy: -410.964086 where: bonds (distance) C4'-P energy: -83.419 bonds (distance) P-C4' energy: -70.527 flat angles C4'-P-C4' energy: -84.520 flat angles P-C4'-P energy: -58.507 tors. eta vs tors. theta energy: -113.991 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1458.340261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.340261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.940261 (E_RNA) where: Base-Base interactions energy: -838.215 where: short stacking energy: -357.060 Base-Backbone interact. energy: -1.906 local terms energy: -378.818687 where: bonds (distance) C4'-P energy: -78.072 bonds (distance) P-C4' energy: -76.132 flat angles C4'-P-C4' energy: -78.815 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -92.732 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1451.101570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.101570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.301570 (E_RNA) where: Base-Base interactions energy: -813.348 where: short stacking energy: -355.703 Base-Backbone interact. energy: -1.200 local terms energy: -391.754000 where: bonds (distance) C4'-P energy: -75.148 bonds (distance) P-C4' energy: -78.105 flat angles C4'-P-C4' energy: -83.549 flat angles P-C4'-P energy: -56.623 tors. eta vs tors. theta energy: -98.330 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1367.343787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.343787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.743787 (E_RNA) where: Base-Base interactions energy: -765.372 where: short stacking energy: -327.335 Base-Backbone interact. energy: 0.324 local terms energy: -364.694988 where: bonds (distance) C4'-P energy: -68.354 bonds (distance) P-C4' energy: -80.886 flat angles C4'-P-C4' energy: -72.599 flat angles P-C4'-P energy: -50.006 tors. eta vs tors. theta energy: -92.850 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1339.018468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.018468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.618468 (E_RNA) where: Base-Base interactions energy: -780.141 where: short stacking energy: -325.191 Base-Backbone interact. energy: -2.577 local terms energy: -316.900486 where: bonds (distance) C4'-P energy: -58.712 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -84.885 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1298.256308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.256308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.656308 (E_RNA) where: Base-Base interactions energy: -726.109 where: short stacking energy: -292.134 Base-Backbone interact. energy: -1.330 local terms energy: -333.217375 where: bonds (distance) C4'-P energy: -70.453 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -73.530 flat angles P-C4'-P energy: -41.499 tors. eta vs tors. theta energy: -83.477 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1299.872420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.872420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.872420 (E_RNA) where: Base-Base interactions energy: -732.162 where: short stacking energy: -298.960 Base-Backbone interact. energy: -0.427 local terms energy: -324.283598 where: bonds (distance) C4'-P energy: -63.919 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -73.854 flat angles P-C4'-P energy: -54.639 tors. eta vs tors. theta energy: -74.630 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1246.950346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.950346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.350346 (E_RNA) where: Base-Base interactions energy: -686.941 where: short stacking energy: -288.591 Base-Backbone interact. energy: -2.680 local terms energy: -319.729574 where: bonds (distance) C4'-P energy: -65.340 bonds (distance) P-C4' energy: -54.597 flat angles C4'-P-C4' energy: -71.147 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -78.170 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1198.361675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.361675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.761675 (E_RNA) where: Base-Base interactions energy: -673.990 where: short stacking energy: -281.526 Base-Backbone interact. energy: -1.405 local terms energy: -294.367445 where: bonds (distance) C4'-P energy: -56.995 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -68.099 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1595.747742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.747742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.747742 (E_RNA) where: Base-Base interactions energy: -943.696 where: short stacking energy: -411.440 Base-Backbone interact. energy: -4.000 local terms energy: -405.052310 where: bonds (distance) C4'-P energy: -59.328 bonds (distance) P-C4' energy: -81.751 flat angles C4'-P-C4' energy: -82.932 flat angles P-C4'-P energy: -63.669 tors. eta vs tors. theta energy: -117.372 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1517.619690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.619690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.619690 (E_RNA) where: Base-Base interactions energy: -868.332 where: short stacking energy: -381.979 Base-Backbone interact. energy: 0.073 local terms energy: -406.360291 where: bonds (distance) C4'-P energy: -75.307 bonds (distance) P-C4' energy: -80.078 flat angles C4'-P-C4' energy: -84.161 flat angles P-C4'-P energy: -62.073 tors. eta vs tors. theta energy: -104.741 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1471.549092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.549092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.549092 (E_RNA) where: Base-Base interactions energy: -854.578 where: short stacking energy: -358.900 Base-Backbone interact. energy: -1.337 local terms energy: -372.634795 where: bonds (distance) C4'-P energy: -63.577 bonds (distance) P-C4' energy: -72.897 flat angles C4'-P-C4' energy: -88.911 flat angles P-C4'-P energy: -58.637 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1425.537088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.537088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.337088 (E_RNA) where: Base-Base interactions energy: -797.474 where: short stacking energy: -339.176 Base-Backbone interact. energy: -0.329 local terms energy: -386.534040 where: bonds (distance) C4'-P energy: -68.005 bonds (distance) P-C4' energy: -74.669 flat angles C4'-P-C4' energy: -81.532 flat angles P-C4'-P energy: -70.443 tors. eta vs tors. theta energy: -91.885 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1400.881105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.881105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.481105 (E_RNA) where: Base-Base interactions energy: -788.212 where: short stacking energy: -327.381 Base-Backbone interact. energy: -1.606 local terms energy: -371.663075 where: bonds (distance) C4'-P energy: -65.284 bonds (distance) P-C4' energy: -81.686 flat angles C4'-P-C4' energy: -85.111 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -83.558 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1369.920962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.920962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.920962 (E_RNA) where: Base-Base interactions energy: -775.731 where: short stacking energy: -337.400 Base-Backbone interact. energy: -4.566 local terms energy: -346.623058 where: bonds (distance) C4'-P energy: -63.526 bonds (distance) P-C4' energy: -58.900 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -60.024 tors. eta vs tors. theta energy: -89.496 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1343.539697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.539697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.939697 (E_RNA) where: Base-Base interactions energy: -765.924 where: short stacking energy: -324.483 Base-Backbone interact. energy: -4.110 local terms energy: -335.905677 where: bonds (distance) C4'-P energy: -62.527 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -82.287 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -86.718 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1263.988620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.988620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.788620 (E_RNA) where: Base-Base interactions energy: -708.644 where: short stacking energy: -279.557 Base-Backbone interact. energy: -3.024 local terms energy: -311.120153 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -71.625 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1243.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.809071 (E_RNA) where: Base-Base interactions energy: -714.258 where: short stacking energy: -289.403 Base-Backbone interact. energy: -2.064 local terms energy: -287.487570 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -63.590 flat angles C4'-P-C4' energy: -64.507 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -72.949 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1192.951229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.951229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.551229 (E_RNA) where: Base-Base interactions energy: -652.200 where: short stacking energy: -251.377 Base-Backbone interact. energy: -2.168 local terms energy: -299.184202 where: bonds (distance) C4'-P energy: -76.477 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1574.206908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.206908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.406908 (E_RNA) where: Base-Base interactions energy: -915.275 where: short stacking energy: -385.088 Base-Backbone interact. energy: -4.487 local terms energy: -409.645128 where: bonds (distance) C4'-P energy: -79.436 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -85.677 flat angles P-C4'-P energy: -52.325 tors. eta vs tors. theta energy: -110.202 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1520.937401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.937401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.937401 (E_RNA) where: Base-Base interactions energy: -891.962 where: short stacking energy: -382.652 Base-Backbone interact. energy: -0.759 local terms energy: -385.216097 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -78.052 flat angles C4'-P-C4' energy: -83.212 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -101.307 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1491.804326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.804326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.604326 (E_RNA) where: Base-Base interactions energy: -858.048 where: short stacking energy: -374.346 Base-Backbone interact. energy: -1.359 local terms energy: -391.197100 where: bonds (distance) C4'-P energy: -69.012 bonds (distance) P-C4' energy: -68.000 flat angles C4'-P-C4' energy: -91.135 flat angles P-C4'-P energy: -57.435 tors. eta vs tors. theta energy: -105.616 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1416.586755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.586755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.586755 (E_RNA) where: Base-Base interactions energy: -813.428 where: short stacking energy: -328.067 Base-Backbone interact. energy: -2.750 local terms energy: -357.408444 where: bonds (distance) C4'-P energy: -73.483 bonds (distance) P-C4' energy: -68.634 flat angles C4'-P-C4' energy: -77.590 flat angles P-C4'-P energy: -52.975 tors. eta vs tors. theta energy: -84.727 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1376.728220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.728220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.728220 (E_RNA) where: Base-Base interactions energy: -779.357 where: short stacking energy: -336.244 Base-Backbone interact. energy: 0.115 local terms energy: -354.486325 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -77.643 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -94.387 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1356.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.489174 (E_RNA) where: Base-Base interactions energy: -760.964 where: short stacking energy: -318.495 Base-Backbone interact. energy: -1.973 local terms energy: -354.551547 where: bonds (distance) C4'-P energy: -68.568 bonds (distance) P-C4' energy: -69.577 flat angles C4'-P-C4' energy: -79.669 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -81.214 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1323.646663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.646663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.446663 (E_RNA) where: Base-Base interactions energy: -751.863 where: short stacking energy: -318.070 Base-Backbone interact. energy: -1.424 local terms energy: -329.159577 where: bonds (distance) C4'-P energy: -67.780 bonds (distance) P-C4' energy: -69.109 flat angles C4'-P-C4' energy: -71.504 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -72.946 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1286.818453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.818453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.018453 (E_RNA) where: Base-Base interactions energy: -745.028 where: short stacking energy: -311.351 Base-Backbone interact. energy: -1.801 local terms energy: -304.189936 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -58.620 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1250.237062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.237062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.837062 (E_RNA) where: Base-Base interactions energy: -735.198 where: short stacking energy: -301.382 Base-Backbone interact. energy: -2.093 local terms energy: -273.546547 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -72.215 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -72.761 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1189.935892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.935892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.135892 (E_RNA) where: Base-Base interactions energy: -648.279 where: short stacking energy: -245.721 Base-Backbone interact. energy: -1.305 local terms energy: -304.552143 where: bonds (distance) C4'-P energy: -63.703 bonds (distance) P-C4' energy: -63.242 flat angles C4'-P-C4' energy: -72.801 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1580.859910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.859910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.859910 (E_RNA) where: Base-Base interactions energy: -916.428 where: short stacking energy: -389.388 Base-Backbone interact. energy: -3.119 local terms energy: -418.312975 where: bonds (distance) C4'-P energy: -70.753 bonds (distance) P-C4' energy: -84.172 flat angles C4'-P-C4' energy: -93.207 flat angles P-C4'-P energy: -61.363 tors. eta vs tors. theta energy: -108.818 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1532.007528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.007528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.007528 (E_RNA) where: Base-Base interactions energy: -892.782 where: short stacking energy: -376.726 Base-Backbone interact. energy: -2.946 local terms energy: -393.279666 where: bonds (distance) C4'-P energy: -68.569 bonds (distance) P-C4' energy: -81.040 flat angles C4'-P-C4' energy: -79.707 flat angles P-C4'-P energy: -53.113 tors. eta vs tors. theta energy: -110.850 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1490.771563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.771563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.971563 (E_RNA) where: Base-Base interactions energy: -844.248 where: short stacking energy: -357.459 Base-Backbone interact. energy: -3.097 local terms energy: -398.627252 where: bonds (distance) C4'-P energy: -72.344 bonds (distance) P-C4' energy: -70.271 flat angles C4'-P-C4' energy: -92.059 flat angles P-C4'-P energy: -64.932 tors. eta vs tors. theta energy: -99.020 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1380.175307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.175307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.975307 (E_RNA) where: Base-Base interactions energy: -789.356 where: short stacking energy: -336.949 Base-Backbone interact. energy: -0.756 local terms energy: -348.863736 where: bonds (distance) C4'-P energy: -69.622 bonds (distance) P-C4' energy: -61.072 flat angles C4'-P-C4' energy: -79.267 flat angles P-C4'-P energy: -51.421 tors. eta vs tors. theta energy: -87.481 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1404.905217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.905217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.705217 (E_RNA) where: Base-Base interactions energy: -824.783 where: short stacking energy: -341.832 Base-Backbone interact. energy: -1.740 local terms energy: -337.181731 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -56.405 flat angles C4'-P-C4' energy: -80.162 flat angles P-C4'-P energy: -41.516 tors. eta vs tors. theta energy: -100.533 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1379.577985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.577985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.377985 (E_RNA) where: Base-Base interactions energy: -780.800 where: short stacking energy: -331.048 Base-Backbone interact. energy: -1.364 local terms energy: -356.214062 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -73.646 flat angles C4'-P-C4' energy: -79.410 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -93.453 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1333.333787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.333787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.133787 (E_RNA) where: Base-Base interactions energy: -754.298 where: short stacking energy: -305.485 Base-Backbone interact. energy: -3.136 local terms energy: -334.700433 where: bonds (distance) C4'-P energy: -68.516 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -54.817 tors. eta vs tors. theta energy: -85.353 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1298.334418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.334418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.134418 (E_RNA) where: Base-Base interactions energy: -732.635 where: short stacking energy: -294.354 Base-Backbone interact. energy: 0.434 local terms energy: -324.933667 where: bonds (distance) C4'-P energy: -64.046 bonds (distance) P-C4' energy: -68.165 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -54.227 tors. eta vs tors. theta energy: -74.178 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1271.247411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.247411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.847411 (E_RNA) where: Base-Base interactions energy: -704.723 where: short stacking energy: -278.374 Base-Backbone interact. energy: -2.371 local terms energy: -324.753633 where: bonds (distance) C4'-P energy: -74.034 bonds (distance) P-C4' energy: -57.200 flat angles C4'-P-C4' energy: -71.662 flat angles P-C4'-P energy: -53.167 tors. eta vs tors. theta energy: -68.690 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1166.398826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.398826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.798826 (E_RNA) where: Base-Base interactions energy: -637.625 where: short stacking energy: -232.602 Base-Backbone interact. energy: -1.122 local terms energy: -290.052207 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -76.112 flat angles P-C4'-P energy: -48.312 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1563.987431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.987431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.987431 (E_RNA) where: Base-Base interactions energy: -926.651 where: short stacking energy: -388.180 Base-Backbone interact. energy: -1.597 local terms energy: -392.738929 where: bonds (distance) C4'-P energy: -63.740 bonds (distance) P-C4' energy: -80.633 flat angles C4'-P-C4' energy: -84.591 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -107.584 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -1497.725167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.725167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.525167 (E_RNA) where: Base-Base interactions energy: -843.037 where: short stacking energy: -363.300 Base-Backbone interact. energy: -3.785 local terms energy: -409.702530 where: bonds (distance) C4'-P energy: -79.820 bonds (distance) P-C4' energy: -75.567 flat angles C4'-P-C4' energy: -90.717 flat angles P-C4'-P energy: -60.898 tors. eta vs tors. theta energy: -102.701 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1500.633293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.633293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.433293 (E_RNA) where: Base-Base interactions energy: -883.536 where: short stacking energy: -343.113 Base-Backbone interact. energy: -4.472 local terms energy: -371.424775 where: bonds (distance) C4'-P energy: -53.734 bonds (distance) P-C4' energy: -86.846 flat angles C4'-P-C4' energy: -76.816 flat angles P-C4'-P energy: -53.667 tors. eta vs tors. theta energy: -100.362 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1469.859160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.859160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.259160 (E_RNA) where: Base-Base interactions energy: -836.108 where: short stacking energy: -343.549 Base-Backbone interact. energy: -1.878 local terms energy: -394.273568 where: bonds (distance) C4'-P energy: -84.292 bonds (distance) P-C4' energy: -71.209 flat angles C4'-P-C4' energy: -80.461 flat angles P-C4'-P energy: -56.793 tors. eta vs tors. theta energy: -101.519 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1377.686971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.686971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.486971 (E_RNA) where: Base-Base interactions energy: -796.670 where: short stacking energy: -342.486 Base-Backbone interact. energy: -0.542 local terms energy: -339.274299 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -78.000 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -89.982 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1369.355822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.355822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.355822 (E_RNA) where: Base-Base interactions energy: -777.203 where: short stacking energy: -338.023 Base-Backbone interact. energy: -1.620 local terms energy: -347.533152 where: bonds (distance) C4'-P energy: -70.860 bonds (distance) P-C4' energy: -64.182 flat angles C4'-P-C4' energy: -69.636 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -89.112 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1330.254055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.254055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.454055 (E_RNA) where: Base-Base interactions energy: -747.621 where: short stacking energy: -310.334 Base-Backbone interact. energy: -1.272 local terms energy: -345.560530 where: bonds (distance) C4'-P energy: -75.543 bonds (distance) P-C4' energy: -70.559 flat angles C4'-P-C4' energy: -71.196 flat angles P-C4'-P energy: -45.876 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1303.097800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.097800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.497800 (E_RNA) where: Base-Base interactions energy: -739.697 where: short stacking energy: -304.740 Base-Backbone interact. energy: -1.958 local terms energy: -323.842971 where: bonds (distance) C4'-P energy: -69.929 bonds (distance) P-C4' energy: -63.744 flat angles C4'-P-C4' energy: -70.094 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -89.224 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1279.653016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.653016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.453016 (E_RNA) where: Base-Base interactions energy: -710.797 where: short stacking energy: -293.168 Base-Backbone interact. energy: 2.209 local terms energy: -329.865704 where: bonds (distance) C4'-P energy: -68.738 bonds (distance) P-C4' energy: -75.737 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -72.865 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1212.410447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.410447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.010447 (E_RNA) where: Base-Base interactions energy: -686.100 where: short stacking energy: -273.561 Base-Backbone interact. energy: -4.430 local terms energy: -282.481055 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -55.846 flat angles C4'-P-C4' energy: -64.349 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -57.433 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1594.748912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.748912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.748912 (E_RNA) where: Base-Base interactions energy: -934.117 where: short stacking energy: -403.110 Base-Backbone interact. energy: -3.351 local terms energy: -414.280352 where: bonds (distance) C4'-P energy: -74.828 bonds (distance) P-C4' energy: -72.792 flat angles C4'-P-C4' energy: -92.948 flat angles P-C4'-P energy: -56.883 tors. eta vs tors. theta energy: -116.828 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1520.181215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.181215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.781215 (E_RNA) where: Base-Base interactions energy: -871.894 where: short stacking energy: -373.209 Base-Backbone interact. energy: -4.609 local terms energy: -404.278571 where: bonds (distance) C4'-P energy: -77.927 bonds (distance) P-C4' energy: -79.822 flat angles C4'-P-C4' energy: -80.193 flat angles P-C4'-P energy: -56.622 tors. eta vs tors. theta energy: -109.715 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1508.821569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.821569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.821569 (E_RNA) where: Base-Base interactions energy: -896.553 where: short stacking energy: -384.344 Base-Backbone interact. energy: -2.137 local terms energy: -367.131588 where: bonds (distance) C4'-P energy: -67.285 bonds (distance) P-C4' energy: -67.399 flat angles C4'-P-C4' energy: -82.696 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -103.732 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1468.699091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.699091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.099091 (E_RNA) where: Base-Base interactions energy: -843.303 where: short stacking energy: -366.491 Base-Backbone interact. energy: -1.959 local terms energy: -385.837923 where: bonds (distance) C4'-P energy: -65.632 bonds (distance) P-C4' energy: -80.460 flat angles C4'-P-C4' energy: -79.478 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -111.239 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1422.941675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.941675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.941675 (E_RNA) where: Base-Base interactions energy: -801.239 where: short stacking energy: -335.519 Base-Backbone interact. energy: -3.681 local terms energy: -375.021236 where: bonds (distance) C4'-P energy: -69.452 bonds (distance) P-C4' energy: -76.548 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -53.968 tors. eta vs tors. theta energy: -94.088 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1364.771277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.771277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.771277 (E_RNA) where: Base-Base interactions energy: -773.963 where: short stacking energy: -330.157 Base-Backbone interact. energy: -3.840 local terms energy: -343.967733 where: bonds (distance) C4'-P energy: -64.602 bonds (distance) P-C4' energy: -64.565 flat angles C4'-P-C4' energy: -80.725 flat angles P-C4'-P energy: -44.357 tors. eta vs tors. theta energy: -89.719 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1325.603607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.603607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.603607 (E_RNA) where: Base-Base interactions energy: -739.736 where: short stacking energy: -309.484 Base-Backbone interact. energy: -1.962 local terms energy: -340.905802 where: bonds (distance) C4'-P energy: -78.802 bonds (distance) P-C4' energy: -71.904 flat angles C4'-P-C4' energy: -71.452 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1310.545993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.545993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.545993 (E_RNA) where: Base-Base interactions energy: -749.730 where: short stacking energy: -312.241 Base-Backbone interact. energy: 0.499 local terms energy: -327.315301 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -65.977 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -54.016 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1220.586241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.586241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.186241 (E_RNA) where: Base-Base interactions energy: -683.886 where: short stacking energy: -277.838 Base-Backbone interact. energy: 0.260 local terms energy: -297.561023 where: bonds (distance) C4'-P energy: -56.224 bonds (distance) P-C4' energy: -72.221 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1231.457963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.457963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.457963 (E_RNA) where: Base-Base interactions energy: -712.291 where: short stacking energy: -282.752 Base-Backbone interact. energy: -4.428 local terms energy: -280.739557 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -55.608 flat angles C4'-P-C4' energy: -57.564 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1582.311808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.311808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.311808 (E_RNA) where: Base-Base interactions energy: -916.835 where: short stacking energy: -384.304 Base-Backbone interact. energy: -3.228 local terms energy: -419.248563 where: bonds (distance) C4'-P energy: -78.308 bonds (distance) P-C4' energy: -83.030 flat angles C4'-P-C4' energy: -86.846 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -114.621 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1514.190118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.190118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.790118 (E_RNA) where: Base-Base interactions energy: -856.046 where: short stacking energy: -365.472 Base-Backbone interact. energy: -4.103 local terms energy: -414.641401 where: bonds (distance) C4'-P energy: -76.217 bonds (distance) P-C4' energy: -80.504 flat angles C4'-P-C4' energy: -86.255 flat angles P-C4'-P energy: -63.478 tors. eta vs tors. theta energy: -108.187 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1526.128783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.128783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.128783 (E_RNA) where: Base-Base interactions energy: -881.261 where: short stacking energy: -383.101 Base-Backbone interact. energy: -7.837 local terms energy: -394.031246 where: bonds (distance) C4'-P energy: -80.896 bonds (distance) P-C4' energy: -66.866 flat angles C4'-P-C4' energy: -88.205 flat angles P-C4'-P energy: -58.188 tors. eta vs tors. theta energy: -99.876 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1492.362885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.362885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.562885 (E_RNA) where: Base-Base interactions energy: -846.107 where: short stacking energy: -366.035 Base-Backbone interact. energy: -2.045 local terms energy: -399.410848 where: bonds (distance) C4'-P energy: -75.020 bonds (distance) P-C4' energy: -81.625 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -66.003 tors. eta vs tors. theta energy: -105.850 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1426.106698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.106698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.306698 (E_RNA) where: Base-Base interactions energy: -811.188 where: short stacking energy: -335.660 Base-Backbone interact. energy: -2.586 local terms energy: -376.533098 where: bonds (distance) C4'-P energy: -73.133 bonds (distance) P-C4' energy: -70.122 flat angles C4'-P-C4' energy: -84.551 flat angles P-C4'-P energy: -55.199 tors. eta vs tors. theta energy: -93.527 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1373.377345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.377345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.377345 (E_RNA) where: Base-Base interactions energy: -772.178 where: short stacking energy: -303.335 Base-Backbone interact. energy: -4.477 local terms energy: -353.722103 where: bonds (distance) C4'-P energy: -65.036 bonds (distance) P-C4' energy: -68.899 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -57.328 tors. eta vs tors. theta energy: -80.619 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1324.584446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.584446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.384446 (E_RNA) where: Base-Base interactions energy: -749.031 where: short stacking energy: -319.821 Base-Backbone interact. energy: 0.300 local terms energy: -334.653658 where: bonds (distance) C4'-P energy: -63.316 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -69.909 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -88.562 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1248.571327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.571327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.171327 (E_RNA) where: Base-Base interactions energy: -694.176 where: short stacking energy: -288.703 Base-Backbone interact. energy: 0.043 local terms energy: -315.038232 where: bonds (distance) C4'-P energy: -60.079 bonds (distance) P-C4' energy: -64.577 flat angles C4'-P-C4' energy: -72.370 flat angles P-C4'-P energy: -50.793 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: -239.400 (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: 85 Temperature: 1.300000 Total energy: -1264.247319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.247319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.047319 (E_RNA) where: Base-Base interactions energy: -700.666 where: short stacking energy: -285.575 Base-Backbone interact. energy: 0.808 local terms energy: -323.189250 where: bonds (distance) C4'-P energy: -61.612 bonds (distance) P-C4' energy: -57.067 flat angles C4'-P-C4' energy: -74.973 flat angles P-C4'-P energy: -53.218 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1241.609887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.609887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.609887 (E_RNA) where: Base-Base interactions energy: -704.101 where: short stacking energy: -285.927 Base-Backbone interact. energy: -1.478 local terms energy: -302.030542 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -62.316 flat angles C4'-P-C4' energy: -76.188 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -77.191 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1589.747338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.747338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.747338 (E_RNA) where: Base-Base interactions energy: -926.467 where: short stacking energy: -398.140 Base-Backbone interact. energy: -1.489 local terms energy: -418.790893 where: bonds (distance) C4'-P energy: -85.410 bonds (distance) P-C4' energy: -78.431 flat angles C4'-P-C4' energy: -83.014 flat angles P-C4'-P energy: -55.425 tors. eta vs tors. theta energy: -116.511 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1502.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.752930 (E_RNA) where: Base-Base interactions energy: -863.078 where: short stacking energy: -377.422 Base-Backbone interact. energy: -3.887 local terms energy: -392.787249 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -78.902 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -62.374 tors. eta vs tors. theta energy: -103.395 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1519.392006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.392006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.992006 (E_RNA) where: Base-Base interactions energy: -893.539 where: short stacking energy: -378.190 Base-Backbone interact. energy: -3.824 local terms energy: -382.629508 where: bonds (distance) C4'-P energy: -71.659 bonds (distance) P-C4' energy: -57.571 flat angles C4'-P-C4' energy: -90.740 flat angles P-C4'-P energy: -57.712 tors. eta vs tors. theta energy: -104.948 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1451.400908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.400908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.000908 (E_RNA) where: Base-Base interactions energy: -832.595 where: short stacking energy: -345.625 Base-Backbone interact. energy: -2.006 local terms energy: -377.399633 where: bonds (distance) C4'-P energy: -71.895 bonds (distance) P-C4' energy: -78.732 flat angles C4'-P-C4' energy: -80.402 flat angles P-C4'-P energy: -52.390 tors. eta vs tors. theta energy: -93.981 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1388.767177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.767177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.767177 (E_RNA) where: Base-Base interactions energy: -801.380 where: short stacking energy: -329.117 Base-Backbone interact. energy: -1.316 local terms energy: -343.070534 where: bonds (distance) C4'-P energy: -67.491 bonds (distance) P-C4' energy: -53.990 flat angles C4'-P-C4' energy: -78.133 flat angles P-C4'-P energy: -50.522 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1365.419120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.419120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.619120 (E_RNA) where: Base-Base interactions energy: -786.448 where: short stacking energy: -325.871 Base-Backbone interact. energy: -1.333 local terms energy: -341.838077 where: bonds (distance) C4'-P energy: -59.790 bonds (distance) P-C4' energy: -69.659 flat angles C4'-P-C4' energy: -78.749 flat angles P-C4'-P energy: -44.340 tors. eta vs tors. theta energy: -89.300 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1348.465563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.465563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.465563 (E_RNA) where: Base-Base interactions energy: -761.402 where: short stacking energy: -327.490 Base-Backbone interact. energy: -0.824 local terms energy: -343.238943 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -72.574 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -88.872 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1245.991872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.991872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.591872 (E_RNA) where: Base-Base interactions energy: -680.478 where: short stacking energy: -274.053 Base-Backbone interact. energy: 3.690 local terms energy: -338.803451 where: bonds (distance) C4'-P energy: -67.746 bonds (distance) P-C4' energy: -71.766 flat angles C4'-P-C4' energy: -71.486 flat angles P-C4'-P energy: -60.600 tors. eta vs tors. theta energy: -67.205 Dist. restrs. and SS energy: -230.400 (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: 86 Temperature: 1.300000 Total energy: -1271.025406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.025406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.025406 (E_RNA) where: Base-Base interactions energy: -723.881 where: short stacking energy: -281.742 Base-Backbone interact. energy: -2.092 local terms energy: -311.052121 where: bonds (distance) C4'-P energy: -66.157 bonds (distance) P-C4' energy: -67.105 flat angles C4'-P-C4' energy: -73.431 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: -234.000 (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: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1228.707836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.707836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.907836 (E_RNA) where: Base-Base interactions energy: -685.791 where: short stacking energy: -276.577 Base-Backbone interact. energy: -1.783 local terms energy: -305.334088 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -76.471 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1583.328542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.328542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.928542 (E_RNA) where: Base-Base interactions energy: -900.815 where: short stacking energy: -382.812 Base-Backbone interact. energy: -3.690 local terms energy: -439.423848 where: bonds (distance) C4'-P energy: -86.855 bonds (distance) P-C4' energy: -88.321 flat angles C4'-P-C4' energy: -82.799 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -115.895 Dist. restrs. and SS energy: -239.400 (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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1532.816746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.816746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.216746 (E_RNA) where: Base-Base interactions energy: -887.318 where: short stacking energy: -374.782 Base-Backbone interact. energy: -3.010 local terms energy: -404.888931 where: bonds (distance) C4'-P energy: -83.610 bonds (distance) P-C4' energy: -79.348 flat angles C4'-P-C4' energy: -95.349 flat angles P-C4'-P energy: -48.349 tors. eta vs tors. theta energy: -98.232 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1497.951170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.951170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.951170 (E_RNA) where: Base-Base interactions energy: -849.704 where: short stacking energy: -371.770 Base-Backbone interact. energy: -2.535 local terms energy: -402.712203 where: bonds (distance) C4'-P energy: -71.263 bonds (distance) P-C4' energy: -80.614 flat angles C4'-P-C4' energy: -89.137 flat angles P-C4'-P energy: -58.555 tors. eta vs tors. theta energy: -103.143 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -1470.478451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.478451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.478451 (E_RNA) where: Base-Base interactions energy: -865.960 where: short stacking energy: -362.535 Base-Backbone interact. energy: -2.614 local terms energy: -358.904206 where: bonds (distance) C4'-P energy: -60.361 bonds (distance) P-C4' energy: -62.946 flat angles C4'-P-C4' energy: -83.294 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -103.335 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1366.097410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.097410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.497410 (E_RNA) where: Base-Base interactions energy: -775.317 where: short stacking energy: -337.771 Base-Backbone interact. energy: -2.506 local terms energy: -350.674141 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -65.756 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -55.509 tors. eta vs tors. theta energy: -94.543 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1374.455868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.455868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.055868 (E_RNA) where: Base-Base interactions energy: -785.303 where: short stacking energy: -339.956 Base-Backbone interact. energy: -1.267 local terms energy: -348.485533 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -77.565 flat angles C4'-P-C4' energy: -73.112 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -85.355 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1328.241245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.241245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.241245 (E_RNA) where: Base-Base interactions energy: -768.771 where: short stacking energy: -311.544 Base-Backbone interact. energy: -1.236 local terms energy: -324.233825 where: bonds (distance) C4'-P energy: -52.992 bonds (distance) P-C4' energy: -68.776 flat angles C4'-P-C4' energy: -82.960 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -67.482 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1280.623326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.623326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.223326 (E_RNA) where: Base-Base interactions energy: -740.142 where: short stacking energy: -303.598 Base-Backbone interact. energy: 1.094 local terms energy: -302.175094 where: bonds (distance) C4'-P energy: -67.164 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1230.669868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.669868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.669868 (E_RNA) where: Base-Base interactions energy: -691.480 where: short stacking energy: -280.963 Base-Backbone interact. energy: 2.757 local terms energy: -307.946775 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -69.785 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -72.760 Dist. restrs. and SS energy: -234.000 (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: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1249.217554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.217554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.417554 (E_RNA) where: Base-Base interactions energy: -691.319 where: short stacking energy: -274.255 Base-Backbone interact. energy: 0.399 local terms energy: -322.497524 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -68.212 flat angles P-C4'-P energy: -40.945 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1575.208401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.208401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.208401 (E_RNA) where: Base-Base interactions energy: -917.959 where: short stacking energy: -392.106 Base-Backbone interact. energy: -2.608 local terms energy: -411.641921 where: bonds (distance) C4'-P energy: -79.370 bonds (distance) P-C4' energy: -69.460 flat angles C4'-P-C4' energy: -93.410 flat angles P-C4'-P energy: -57.713 tors. eta vs tors. theta energy: -111.689 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1523.164096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.164096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.164096 (E_RNA) where: Base-Base interactions energy: -876.318 where: short stacking energy: -365.597 Base-Backbone interact. energy: -3.068 local terms energy: -400.778368 where: bonds (distance) C4'-P energy: -82.648 bonds (distance) P-C4' energy: -77.362 flat angles C4'-P-C4' energy: -82.807 flat angles P-C4'-P energy: -57.445 tors. eta vs tors. theta energy: -100.516 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1496.592867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.592867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.592867 (E_RNA) where: Base-Base interactions energy: -861.908 where: short stacking energy: -373.475 Base-Backbone interact. energy: -0.792 local terms energy: -390.892009 where: bonds (distance) C4'-P energy: -72.664 bonds (distance) P-C4' energy: -72.060 flat angles C4'-P-C4' energy: -80.852 flat angles P-C4'-P energy: -58.566 tors. eta vs tors. theta energy: -106.750 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1448.080465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.080465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.080465 (E_RNA) where: Base-Base interactions energy: -828.989 where: short stacking energy: -352.941 Base-Backbone interact. energy: -5.015 local terms energy: -371.075913 where: bonds (distance) C4'-P energy: -67.854 bonds (distance) P-C4' energy: -68.022 flat angles C4'-P-C4' energy: -89.747 flat angles P-C4'-P energy: -53.174 tors. eta vs tors. theta energy: -92.279 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1377.429894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.429894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.229894 (E_RNA) where: Base-Base interactions energy: -783.316 where: short stacking energy: -336.471 Base-Backbone interact. energy: -2.519 local terms energy: -350.395492 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -72.536 flat angles C4'-P-C4' energy: -79.915 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -92.182 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1380.002567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.002567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.402567 (E_RNA) where: Base-Base interactions energy: -778.734 where: short stacking energy: -323.837 Base-Backbone interact. energy: -3.272 local terms energy: -360.396368 where: bonds (distance) C4'-P energy: -64.552 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -75.376 flat angles P-C4'-P energy: -60.932 tors. eta vs tors. theta energy: -95.194 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1363.853803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.853803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.853803 (E_RNA) where: Base-Base interactions energy: -794.204 where: short stacking energy: -342.729 Base-Backbone interact. energy: 0.299 local terms energy: -335.949376 where: bonds (distance) C4'-P energy: -73.303 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -65.363 flat angles P-C4'-P energy: -49.842 tors. eta vs tors. theta energy: -88.525 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1301.077048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.077048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.077048 (E_RNA) where: Base-Base interactions energy: -717.841 where: short stacking energy: -296.660 Base-Backbone interact. energy: 3.424 local terms energy: -352.659945 where: bonds (distance) C4'-P energy: -72.728 bonds (distance) P-C4' energy: -77.958 flat angles C4'-P-C4' energy: -64.312 flat angles P-C4'-P energy: -49.185 tors. eta vs tors. theta energy: -88.477 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1277.155275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.155275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.555275 (E_RNA) where: Base-Base interactions energy: -715.493 where: short stacking energy: -286.633 Base-Backbone interact. energy: -0.490 local terms energy: -323.572518 where: bonds (distance) C4'-P energy: -58.343 bonds (distance) P-C4' energy: -70.969 flat angles C4'-P-C4' energy: -67.122 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -88.362 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1199.830086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.830086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.630086 (E_RNA) where: Base-Base interactions energy: -655.712 where: short stacking energy: -257.905 Base-Backbone interact. energy: -1.788 local terms energy: -310.130228 where: bonds (distance) C4'-P energy: -63.619 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1577.816385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.816385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.016385 (E_RNA) where: Base-Base interactions energy: -914.688 where: short stacking energy: -388.841 Base-Backbone interact. energy: -3.142 local terms energy: -415.186528 where: bonds (distance) C4'-P energy: -76.923 bonds (distance) P-C4' energy: -81.582 flat angles C4'-P-C4' energy: -81.850 flat angles P-C4'-P energy: -66.225 tors. eta vs tors. theta energy: -108.606 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1544.521845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.521845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.521845 (E_RNA) where: Base-Base interactions energy: -899.048 where: short stacking energy: -386.807 Base-Backbone interact. energy: -3.977 local terms energy: -398.497569 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -71.119 flat angles C4'-P-C4' energy: -91.813 flat angles P-C4'-P energy: -61.816 tors. eta vs tors. theta energy: -109.295 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1514.420510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.420510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.220510 (E_RNA) where: Base-Base interactions energy: -859.234 where: short stacking energy: -380.340 Base-Backbone interact. energy: -2.348 local terms energy: -411.638552 where: bonds (distance) C4'-P energy: -71.958 bonds (distance) P-C4' energy: -75.292 flat angles C4'-P-C4' energy: -85.063 flat angles P-C4'-P energy: -68.705 tors. eta vs tors. theta energy: -110.620 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1445.843524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.843524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.043524 (E_RNA) where: Base-Base interactions energy: -812.647 where: short stacking energy: -345.343 Base-Backbone interact. energy: -2.985 local terms energy: -385.411712 where: bonds (distance) C4'-P energy: -80.195 bonds (distance) P-C4' energy: -76.269 flat angles C4'-P-C4' energy: -70.431 flat angles P-C4'-P energy: -60.191 tors. eta vs tors. theta energy: -98.326 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1407.643856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.643856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.643856 (E_RNA) where: Base-Base interactions energy: -787.973 where: short stacking energy: -318.060 Base-Backbone interact. energy: 7.095 local terms energy: -383.765568 where: bonds (distance) C4'-P energy: -80.093 bonds (distance) P-C4' energy: -76.380 flat angles C4'-P-C4' energy: -83.578 flat angles P-C4'-P energy: -57.389 tors. eta vs tors. theta energy: -86.326 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1398.018901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.018901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.618901 (E_RNA) where: Base-Base interactions energy: -801.440 where: short stacking energy: -329.942 Base-Backbone interact. energy: -0.474 local terms energy: -356.705003 where: bonds (distance) C4'-P energy: -69.770 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -82.279 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -95.403 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1316.633483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.633483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.633483 (E_RNA) where: Base-Base interactions energy: -740.572 where: short stacking energy: -306.586 Base-Backbone interact. energy: 0.060 local terms energy: -333.120953 where: bonds (distance) C4'-P energy: -78.434 bonds (distance) P-C4' energy: -67.199 flat angles C4'-P-C4' energy: -73.712 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1322.931225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.931225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.531225 (E_RNA) where: Base-Base interactions energy: -745.075 where: short stacking energy: -309.199 Base-Backbone interact. energy: -0.197 local terms energy: -338.259454 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -64.299 flat angles C4'-P-C4' energy: -73.668 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -86.261 Dist. restrs. and SS energy: -239.400 (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: 89 Temperature: 1.300000 Total energy: -1262.983173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.983173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.583173 (E_RNA) where: Base-Base interactions energy: -698.598 where: short stacking energy: -283.631 Base-Backbone interact. energy: -0.374 local terms energy: -324.610496 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -68.086 flat angles C4'-P-C4' energy: -73.574 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -79.166 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1195.186239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.186239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.186239 (E_RNA) where: Base-Base interactions energy: -675.372 where: short stacking energy: -266.802 Base-Backbone interact. energy: -2.163 local terms energy: -283.651330 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -57.189 flat angles C4'-P-C4' energy: -63.848 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1596.591852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.591852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.591852 (E_RNA) where: Base-Base interactions energy: -944.932 where: short stacking energy: -407.734 Base-Backbone interact. energy: -4.450 local terms energy: -404.210624 where: bonds (distance) C4'-P energy: -65.318 bonds (distance) P-C4' energy: -76.174 flat angles C4'-P-C4' energy: -83.556 flat angles P-C4'-P energy: -64.163 tors. eta vs tors. theta energy: -115.000 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1567.523774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.523774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.123774 (E_RNA) where: Base-Base interactions energy: -902.149 where: short stacking energy: -390.171 Base-Backbone interact. energy: -1.146 local terms energy: -424.828754 where: bonds (distance) C4'-P energy: -80.050 bonds (distance) P-C4' energy: -71.914 flat angles C4'-P-C4' energy: -90.408 flat angles P-C4'-P energy: -67.724 tors. eta vs tors. theta energy: -114.733 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1508.225675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.225675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.225675 (E_RNA) where: Base-Base interactions energy: -868.823 where: short stacking energy: -363.761 Base-Backbone interact. energy: -4.480 local terms energy: -391.922672 where: bonds (distance) C4'-P energy: -64.034 bonds (distance) P-C4' energy: -73.264 flat angles C4'-P-C4' energy: -86.467 flat angles P-C4'-P energy: -63.786 tors. eta vs tors. theta energy: -104.372 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1439.693983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.693983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.693983 (E_RNA) where: Base-Base interactions energy: -805.558 where: short stacking energy: -341.858 Base-Backbone interact. energy: 0.435 local terms energy: -391.571313 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -82.290 flat angles C4'-P-C4' energy: -83.319 flat angles P-C4'-P energy: -52.669 tors. eta vs tors. theta energy: -98.283 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1395.036223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.036223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.636223 (E_RNA) where: Base-Base interactions energy: -790.644 where: short stacking energy: -329.564 Base-Backbone interact. energy: -1.589 local terms energy: -363.402863 where: bonds (distance) C4'-P energy: -68.087 bonds (distance) P-C4' energy: -62.657 flat angles C4'-P-C4' energy: -78.496 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -95.460 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1354.918757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.918757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.518757 (E_RNA) where: Base-Base interactions energy: -773.094 where: short stacking energy: -317.663 Base-Backbone interact. energy: -2.670 local terms energy: -339.754111 where: bonds (distance) C4'-P energy: -52.398 bonds (distance) P-C4' energy: -80.528 flat angles C4'-P-C4' energy: -75.885 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -92.021 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1325.970793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.970793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.970793 (E_RNA) where: Base-Base interactions energy: -750.973 where: short stacking energy: -306.468 Base-Backbone interact. energy: -0.980 local terms energy: -331.017652 where: bonds (distance) C4'-P energy: -58.775 bonds (distance) P-C4' energy: -70.144 flat angles C4'-P-C4' energy: -71.212 flat angles P-C4'-P energy: -53.005 tors. eta vs tors. theta energy: -77.882 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1323.855229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.855229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.855229 (E_RNA) where: Base-Base interactions energy: -745.989 where: short stacking energy: -302.833 Base-Backbone interact. energy: -1.719 local terms energy: -333.146814 where: bonds (distance) C4'-P energy: -57.432 bonds (distance) P-C4' energy: -68.547 flat angles C4'-P-C4' energy: -71.344 flat angles P-C4'-P energy: -53.360 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1296.103404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.103404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.903404 (E_RNA) where: Base-Base interactions energy: -743.418 where: short stacking energy: -312.363 Base-Backbone interact. energy: -1.388 local terms energy: -310.097267 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -64.598 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -84.638 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1180.761626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.761626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.961626 (E_RNA) where: Base-Base interactions energy: -642.235 where: short stacking energy: -246.166 Base-Backbone interact. energy: -1.959 local terms energy: -300.766958 where: bonds (distance) C4'-P energy: -68.424 bonds (distance) P-C4' energy: -69.061 flat angles C4'-P-C4' energy: -74.808 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -61.721 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1580.196127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.196127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.196127 (E_RNA) where: Base-Base interactions energy: -930.220 where: short stacking energy: -382.964 Base-Backbone interact. energy: -2.890 local terms energy: -404.086749 where: bonds (distance) C4'-P energy: -69.793 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -88.999 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -115.273 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1571.535081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.535081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.535081 (E_RNA) where: Base-Base interactions energy: -906.817 where: short stacking energy: -384.790 Base-Backbone interact. energy: 1.761 local terms energy: -423.479177 where: bonds (distance) C4'-P energy: -81.707 bonds (distance) P-C4' energy: -85.182 flat angles C4'-P-C4' energy: -86.861 flat angles P-C4'-P energy: -64.971 tors. eta vs tors. theta energy: -104.759 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1489.835426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.835426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.435426 (E_RNA) where: Base-Base interactions energy: -865.609 where: short stacking energy: -374.201 Base-Backbone interact. energy: 0.293 local terms energy: -385.119428 where: bonds (distance) C4'-P energy: -70.072 bonds (distance) P-C4' energy: -78.292 flat angles C4'-P-C4' energy: -81.957 flat angles P-C4'-P energy: -50.926 tors. eta vs tors. theta energy: -103.873 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1421.575117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.575117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.575117 (E_RNA) where: Base-Base interactions energy: -801.939 where: short stacking energy: -330.751 Base-Backbone interact. energy: -2.353 local terms energy: -374.282706 where: bonds (distance) C4'-P energy: -64.871 bonds (distance) P-C4' energy: -79.889 flat angles C4'-P-C4' energy: -82.079 flat angles P-C4'-P energy: -53.073 tors. eta vs tors. theta energy: -94.370 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1415.854936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.854936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.854936 (E_RNA) where: Base-Base interactions energy: -792.237 where: short stacking energy: -336.427 Base-Backbone interact. energy: -1.198 local terms energy: -379.419777 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -74.929 flat angles C4'-P-C4' energy: -77.469 flat angles P-C4'-P energy: -57.545 tors. eta vs tors. theta energy: -100.563 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1353.670977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.670977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.870977 (E_RNA) where: Base-Base interactions energy: -777.931 where: short stacking energy: -325.787 Base-Backbone interact. energy: -1.098 local terms energy: -329.842681 where: bonds (distance) C4'-P energy: -53.451 bonds (distance) P-C4' energy: -73.762 flat angles C4'-P-C4' energy: -74.274 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1299.948133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.948133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.348133 (E_RNA) where: Base-Base interactions energy: -743.290 where: short stacking energy: -302.443 Base-Backbone interact. energy: -2.614 local terms energy: -316.444610 where: bonds (distance) C4'-P energy: -49.285 bonds (distance) P-C4' energy: -79.917 flat angles C4'-P-C4' energy: -77.033 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1331.897295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.897295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.697295 (E_RNA) where: Base-Base interactions energy: -759.974 where: short stacking energy: -294.222 Base-Backbone interact. energy: -1.550 local terms energy: -329.173350 where: bonds (distance) C4'-P energy: -66.000 bonds (distance) P-C4' energy: -59.570 flat angles C4'-P-C4' energy: -77.994 flat angles P-C4'-P energy: -46.437 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1252.653241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.653241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.053241 (E_RNA) where: Base-Base interactions energy: -695.438 where: short stacking energy: -272.572 Base-Backbone interact. energy: -1.618 local terms energy: -317.997839 where: bonds (distance) C4'-P energy: -54.472 bonds (distance) P-C4' energy: -76.967 flat angles C4'-P-C4' energy: -66.560 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -76.624 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1159.750756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.750756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.950756 (E_RNA) where: Base-Base interactions energy: -631.514 where: short stacking energy: -250.655 Base-Backbone interact. energy: 0.417 local terms energy: -310.854211 where: bonds (distance) C4'-P energy: -62.629 bonds (distance) P-C4' energy: -56.232 flat angles C4'-P-C4' energy: -80.386 flat angles P-C4'-P energy: -49.117 tors. eta vs tors. theta energy: -62.490 Dist. restrs. and SS energy: -217.800 (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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1563.173357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.173357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.173357 (E_RNA) where: Base-Base interactions energy: -911.387 where: short stacking energy: -386.188 Base-Backbone interact. energy: -2.535 local terms energy: -406.250820 where: bonds (distance) C4'-P energy: -69.689 bonds (distance) P-C4' energy: -77.618 flat angles C4'-P-C4' energy: -85.288 flat angles P-C4'-P energy: -63.000 tors. eta vs tors. theta energy: -110.656 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1576.051886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.051886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.051886 (E_RNA) where: Base-Base interactions energy: -938.224 where: short stacking energy: -392.530 Base-Backbone interact. energy: -1.609 local terms energy: -393.218497 where: bonds (distance) C4'-P energy: -69.070 bonds (distance) P-C4' energy: -70.176 flat angles C4'-P-C4' energy: -91.265 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -106.908 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1479.744487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.744487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.744487 (E_RNA) where: Base-Base interactions energy: -841.409 where: short stacking energy: -360.024 Base-Backbone interact. energy: -1.889 local terms energy: -393.446962 where: bonds (distance) C4'-P energy: -80.762 bonds (distance) P-C4' energy: -78.666 flat angles C4'-P-C4' energy: -87.235 flat angles P-C4'-P energy: -47.371 tors. eta vs tors. theta energy: -99.412 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1462.681763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.681763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.281763 (E_RNA) where: Base-Base interactions energy: -831.388 where: short stacking energy: -352.068 Base-Backbone interact. energy: -1.800 local terms energy: -390.093871 where: bonds (distance) C4'-P energy: -67.751 bonds (distance) P-C4' energy: -81.367 flat angles C4'-P-C4' energy: -79.429 flat angles P-C4'-P energy: -56.941 tors. eta vs tors. theta energy: -104.606 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1406.596044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.596044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.796044 (E_RNA) where: Base-Base interactions energy: -804.835 where: short stacking energy: -344.333 Base-Backbone interact. energy: -1.431 local terms energy: -355.529931 where: bonds (distance) C4'-P energy: -65.320 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -80.961 flat angles P-C4'-P energy: -48.962 tors. eta vs tors. theta energy: -94.180 Dist. restrs. and SS energy: -244.800 (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: 92 Temperature: 1.150000 Total energy: -1389.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.447064 (E_RNA) where: Base-Base interactions energy: -775.396 where: short stacking energy: -332.155 Base-Backbone interact. energy: -1.852 local terms energy: -367.199843 where: bonds (distance) C4'-P energy: -62.070 bonds (distance) P-C4' energy: -68.970 flat angles C4'-P-C4' energy: -81.331 flat angles P-C4'-P energy: -61.172 tors. eta vs tors. theta energy: -93.657 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1324.093816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.093816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.893816 (E_RNA) where: Base-Base interactions energy: -738.725 where: short stacking energy: -306.579 Base-Backbone interact. energy: -2.245 local terms energy: -341.923988 where: bonds (distance) C4'-P energy: -65.970 bonds (distance) P-C4' energy: -68.082 flat angles C4'-P-C4' energy: -72.313 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -85.271 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1282.225060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.225060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.825060 (E_RNA) where: Base-Base interactions energy: -742.903 where: short stacking energy: -296.309 Base-Backbone interact. energy: 5.648 local terms energy: -305.570300 where: bonds (distance) C4'-P energy: -66.498 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -69.144 flat angles P-C4'-P energy: -41.384 tors. eta vs tors. theta energy: -73.391 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1285.184919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.184919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.184919 (E_RNA) where: Base-Base interactions energy: -719.522 where: short stacking energy: -291.644 Base-Backbone interact. energy: -2.767 local terms energy: -328.896116 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -76.939 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -79.995 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1205.005109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.005109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.405109 (E_RNA) where: Base-Base interactions energy: -682.304 where: short stacking energy: -278.415 Base-Backbone interact. energy: 0.008 local terms energy: -303.108477 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -75.901 flat angles P-C4'-P energy: -42.519 tors. eta vs tors. theta energy: -66.838 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1574.012856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.012856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.012856 (E_RNA) where: Base-Base interactions energy: -944.827 where: short stacking energy: -380.037 Base-Backbone interact. energy: -2.622 local terms energy: -383.564345 where: bonds (distance) C4'-P energy: -68.484 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -86.495 flat angles P-C4'-P energy: -60.667 tors. eta vs tors. theta energy: -107.325 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1557.699192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.699192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.499192 (E_RNA) where: Base-Base interactions energy: -907.333 where: short stacking energy: -383.792 Base-Backbone interact. energy: -3.846 local terms energy: -405.320589 where: bonds (distance) C4'-P energy: -78.324 bonds (distance) P-C4' energy: -70.166 flat angles C4'-P-C4' energy: -87.695 flat angles P-C4'-P energy: -53.922 tors. eta vs tors. theta energy: -115.214 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1448.588340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.588340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.388340 (E_RNA) where: Base-Base interactions energy: -816.523 where: short stacking energy: -338.411 Base-Backbone interact. energy: -1.557 local terms energy: -389.308678 where: bonds (distance) C4'-P energy: -73.523 bonds (distance) P-C4' energy: -84.584 flat angles C4'-P-C4' energy: -84.167 flat angles P-C4'-P energy: -49.352 tors. eta vs tors. theta energy: -97.682 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1482.852995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.852995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.852995 (E_RNA) where: Base-Base interactions energy: -855.379 where: short stacking energy: -365.309 Base-Backbone interact. energy: -4.786 local terms energy: -379.687822 where: bonds (distance) C4'-P energy: -67.569 bonds (distance) P-C4' energy: -81.127 flat angles C4'-P-C4' energy: -79.130 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -103.248 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1365.802720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.802720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.402720 (E_RNA) where: Base-Base interactions energy: -762.877 where: short stacking energy: -318.774 Base-Backbone interact. energy: -2.468 local terms energy: -361.057644 where: bonds (distance) C4'-P energy: -64.931 bonds (distance) P-C4' energy: -74.057 flat angles C4'-P-C4' energy: -77.128 flat angles P-C4'-P energy: -52.086 tors. eta vs tors. theta energy: -92.856 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1391.487193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.487193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.687193 (E_RNA) where: Base-Base interactions energy: -798.644 where: short stacking energy: -340.880 Base-Backbone interact. energy: -3.628 local terms energy: -344.415596 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -58.019 flat angles C4'-P-C4' energy: -83.041 flat angles P-C4'-P energy: -56.403 tors. eta vs tors. theta energy: -98.289 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1313.883344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.883344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.883344 (E_RNA) where: Base-Base interactions energy: -737.828 where: short stacking energy: -299.357 Base-Backbone interact. energy: -0.051 local terms energy: -333.004783 where: bonds (distance) C4'-P energy: -71.677 bonds (distance) P-C4' energy: -69.031 flat angles C4'-P-C4' energy: -71.141 flat angles P-C4'-P energy: -52.668 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1301.446669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.446669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.246669 (E_RNA) where: Base-Base interactions energy: -733.323 where: short stacking energy: -295.850 Base-Backbone interact. energy: -1.023 local terms energy: -325.900249 where: bonds (distance) C4'-P energy: -62.101 bonds (distance) P-C4' energy: -67.363 flat angles C4'-P-C4' energy: -69.515 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -81.763 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1266.598749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.598749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.198749 (E_RNA) where: Base-Base interactions energy: -694.059 where: short stacking energy: -275.928 Base-Backbone interact. energy: -2.456 local terms energy: -330.683819 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -75.655 flat angles P-C4'-P energy: -63.467 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1203.293526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.293526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.693526 (E_RNA) where: Base-Base interactions energy: -688.627 where: short stacking energy: -283.568 Base-Backbone interact. energy: -1.668 local terms energy: -284.398773 where: bonds (distance) C4'-P energy: -49.686 bonds (distance) P-C4' energy: -57.810 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -77.565 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1584.634733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.634733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.634733 (E_RNA) where: Base-Base interactions energy: -924.141 where: short stacking energy: -388.748 Base-Backbone interact. energy: 0.918 local terms energy: -418.410942 where: bonds (distance) C4'-P energy: -75.840 bonds (distance) P-C4' energy: -75.050 flat angles C4'-P-C4' energy: -93.264 flat angles P-C4'-P energy: -57.654 tors. eta vs tors. theta energy: -116.602 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1555.702527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.702527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.502527 (E_RNA) where: Base-Base interactions energy: -921.412 where: short stacking energy: -388.335 Base-Backbone interact. energy: -1.683 local terms energy: -391.408305 where: bonds (distance) C4'-P energy: -76.184 bonds (distance) P-C4' energy: -74.395 flat angles C4'-P-C4' energy: -79.690 flat angles P-C4'-P energy: -52.262 tors. eta vs tors. theta energy: -108.877 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1509.130598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.130598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.930598 (E_RNA) where: Base-Base interactions energy: -862.686 where: short stacking energy: -370.973 Base-Backbone interact. energy: -3.018 local terms energy: -402.226665 where: bonds (distance) C4'-P energy: -74.273 bonds (distance) P-C4' energy: -69.664 flat angles C4'-P-C4' energy: -94.408 flat angles P-C4'-P energy: -56.908 tors. eta vs tors. theta energy: -106.973 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1461.168990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.168990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.768990 (E_RNA) where: Base-Base interactions energy: -842.931 where: short stacking energy: -338.207 Base-Backbone interact. energy: -2.366 local terms energy: -376.472309 where: bonds (distance) C4'-P energy: -70.275 bonds (distance) P-C4' energy: -69.388 flat angles C4'-P-C4' energy: -79.978 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -99.127 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1407.701549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.701549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.301549 (E_RNA) where: Base-Base interactions energy: -811.013 where: short stacking energy: -361.960 Base-Backbone interact. energy: -4.243 local terms energy: -353.046384 where: bonds (distance) C4'-P energy: -55.051 bonds (distance) P-C4' energy: -55.203 flat angles C4'-P-C4' energy: -85.105 flat angles P-C4'-P energy: -56.478 tors. eta vs tors. theta energy: -101.209 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1384.158841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.158841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.958841 (E_RNA) where: Base-Base interactions energy: -787.046 where: short stacking energy: -339.418 Base-Backbone interact. energy: 0.634 local terms energy: -356.547277 where: bonds (distance) C4'-P energy: -62.000 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -86.566 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -86.615 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1319.596206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.596206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.796206 (E_RNA) where: Base-Base interactions energy: -746.333 where: short stacking energy: -330.867 Base-Backbone interact. energy: 0.360 local terms energy: -337.823071 where: bonds (distance) C4'-P energy: -62.689 bonds (distance) P-C4' energy: -55.304 flat angles C4'-P-C4' energy: -80.930 flat angles P-C4'-P energy: -44.977 tors. eta vs tors. theta energy: -93.923 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1313.674787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.674787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.274787 (E_RNA) where: Base-Base interactions energy: -748.959 where: short stacking energy: -304.103 Base-Backbone interact. energy: -2.852 local terms energy: -322.463451 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -76.923 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -89.158 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1260.423756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.423756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.223756 (E_RNA) where: Base-Base interactions energy: -700.953 where: short stacking energy: -286.570 Base-Backbone interact. energy: -1.176 local terms energy: -317.095170 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -69.243 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1207.426044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.426044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.826044 (E_RNA) where: Base-Base interactions energy: -656.475 where: short stacking energy: -273.260 Base-Backbone interact. energy: -0.003 local terms energy: -322.348375 where: bonds (distance) C4'-P energy: -72.566 bonds (distance) P-C4' energy: -63.952 flat angles C4'-P-C4' energy: -77.782 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -65.058 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1598.999219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.999219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.199219 (E_RNA) where: Base-Base interactions energy: -932.254 where: short stacking energy: -381.578 Base-Backbone interact. energy: -1.561 local terms energy: -420.384419 where: bonds (distance) C4'-P energy: -68.021 bonds (distance) P-C4' energy: -89.974 flat angles C4'-P-C4' energy: -92.492 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -109.011 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1569.048294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.048294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.648294 (E_RNA) where: Base-Base interactions energy: -922.106 where: short stacking energy: -389.752 Base-Backbone interact. energy: -1.231 local terms energy: -406.310741 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -83.094 flat angles C4'-P-C4' energy: -89.264 flat angles P-C4'-P energy: -61.274 tors. eta vs tors. theta energy: -107.960 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1530.718028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.718028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.718028 (E_RNA) where: Base-Base interactions energy: -885.147 where: short stacking energy: -373.088 Base-Backbone interact. energy: -3.923 local terms energy: -398.647499 where: bonds (distance) C4'-P energy: -72.409 bonds (distance) P-C4' energy: -74.602 flat angles C4'-P-C4' energy: -89.141 flat angles P-C4'-P energy: -55.168 tors. eta vs tors. theta energy: -107.328 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1424.028955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.028955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.428955 (E_RNA) where: Base-Base interactions energy: -827.757 where: short stacking energy: -346.741 Base-Backbone interact. energy: -1.331 local terms energy: -357.341475 where: bonds (distance) C4'-P energy: -72.359 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -77.156 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -96.003 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1372.705055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.705055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.505055 (E_RNA) where: Base-Base interactions energy: -779.036 where: short stacking energy: -324.456 Base-Backbone interact. energy: -0.249 local terms energy: -352.220356 where: bonds (distance) C4'-P energy: -69.836 bonds (distance) P-C4' energy: -68.355 flat angles C4'-P-C4' energy: -71.183 flat angles P-C4'-P energy: -55.768 tors. eta vs tors. theta energy: -87.078 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1401.309693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.309693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.109693 (E_RNA) where: Base-Base interactions energy: -804.827 where: short stacking energy: -321.007 Base-Backbone interact. energy: -1.422 local terms energy: -353.859914 where: bonds (distance) C4'-P energy: -69.351 bonds (distance) P-C4' energy: -74.282 flat angles C4'-P-C4' energy: -69.284 flat angles P-C4'-P energy: -47.543 tors. eta vs tors. theta energy: -93.399 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1328.460523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.460523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.060523 (E_RNA) where: Base-Base interactions energy: -743.759 where: short stacking energy: -316.612 Base-Backbone interact. energy: 4.947 local terms energy: -350.248315 where: bonds (distance) C4'-P energy: -68.107 bonds (distance) P-C4' energy: -72.656 flat angles C4'-P-C4' energy: -75.379 flat angles P-C4'-P energy: -55.169 tors. eta vs tors. theta energy: -78.937 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1260.103659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.103659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.903659 (E_RNA) where: Base-Base interactions energy: -707.898 where: short stacking energy: -289.862 Base-Backbone interact. energy: 0.216 local terms energy: -320.221078 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -76.766 flat angles C4'-P-C4' energy: -61.858 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1273.962465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.962465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.362465 (E_RNA) where: Base-Base interactions energy: -752.608 where: short stacking energy: -297.860 Base-Backbone interact. energy: -1.307 local terms energy: -282.447667 where: bonds (distance) C4'-P energy: -58.040 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -43.306 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1189.160206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.160206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.160206 (E_RNA) where: Base-Base interactions energy: -663.575 where: short stacking energy: -278.492 Base-Backbone interact. energy: 0.465 local terms energy: -301.050177 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -66.472 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -72.019 Dist. restrs. and SS energy: -225.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1588.634376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.634376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.434376 (E_RNA) where: Base-Base interactions energy: -930.653 where: short stacking energy: -400.847 Base-Backbone interact. energy: -2.842 local terms energy: -413.939388 where: bonds (distance) C4'-P energy: -78.384 bonds (distance) P-C4' energy: -80.574 flat angles C4'-P-C4' energy: -85.629 flat angles P-C4'-P energy: -55.912 tors. eta vs tors. theta energy: -113.440 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1573.097968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.097968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.097968 (E_RNA) where: Base-Base interactions energy: -908.351 where: short stacking energy: -371.786 Base-Backbone interact. energy: -7.371 local terms energy: -414.375899 where: bonds (distance) C4'-P energy: -83.579 bonds (distance) P-C4' energy: -69.048 flat angles C4'-P-C4' energy: -87.399 flat angles P-C4'-P energy: -59.548 tors. eta vs tors. theta energy: -114.802 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1528.778130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.778130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.978130 (E_RNA) where: Base-Base interactions energy: -881.632 where: short stacking energy: -373.913 Base-Backbone interact. energy: -0.808 local terms energy: -401.538523 where: bonds (distance) C4'-P energy: -70.420 bonds (distance) P-C4' energy: -84.295 flat angles C4'-P-C4' energy: -85.223 flat angles P-C4'-P energy: -55.166 tors. eta vs tors. theta energy: -106.434 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1469.362641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.362641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.362641 (E_RNA) where: Base-Base interactions energy: -873.232 where: short stacking energy: -351.113 Base-Backbone interact. energy: -1.578 local terms energy: -351.553200 where: bonds (distance) C4'-P energy: -72.456 bonds (distance) P-C4' energy: -66.586 flat angles C4'-P-C4' energy: -76.426 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -93.623 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1364.503146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.503146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.903146 (E_RNA) where: Base-Base interactions energy: -765.248 where: short stacking energy: -315.077 Base-Backbone interact. energy: -3.734 local terms energy: -357.920591 where: bonds (distance) C4'-P energy: -71.069 bonds (distance) P-C4' energy: -73.665 flat angles C4'-P-C4' energy: -70.867 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -85.852 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1364.424715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.424715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.024715 (E_RNA) where: Base-Base interactions energy: -754.945 where: short stacking energy: -308.851 Base-Backbone interact. energy: -2.420 local terms energy: -367.659559 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -76.788 flat angles C4'-P-C4' energy: -73.491 flat angles P-C4'-P energy: -61.537 tors. eta vs tors. theta energy: -90.743 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1332.532393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.532393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.932393 (E_RNA) where: Base-Base interactions energy: -742.852 where: short stacking energy: -318.455 Base-Backbone interact. energy: -2.408 local terms energy: -349.672328 where: bonds (distance) C4'-P energy: -71.616 bonds (distance) P-C4' energy: -65.125 flat angles C4'-P-C4' energy: -82.110 flat angles P-C4'-P energy: -45.009 tors. eta vs tors. theta energy: -85.812 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1316.789023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.789023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.789023 (E_RNA) where: Base-Base interactions energy: -729.720 where: short stacking energy: -305.303 Base-Backbone interact. energy: -1.272 local terms energy: -342.796832 where: bonds (distance) C4'-P energy: -72.424 bonds (distance) P-C4' energy: -64.635 flat angles C4'-P-C4' energy: -75.376 flat angles P-C4'-P energy: -47.790 tors. eta vs tors. theta energy: -82.572 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1239.041138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.041138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.041138 (E_RNA) where: Base-Base interactions energy: -685.272 where: short stacking energy: -290.007 Base-Backbone interact. energy: -4.019 local terms energy: -315.749314 where: bonds (distance) C4'-P energy: -60.282 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -82.195 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1192.647471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.647471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.047471 (E_RNA) where: Base-Base interactions energy: -668.728 where: short stacking energy: -268.945 Base-Backbone interact. energy: -2.489 local terms energy: -283.830141 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -63.786 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1591.035598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.035598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.035598 (E_RNA) where: Base-Base interactions energy: -917.756 where: short stacking energy: -389.808 Base-Backbone interact. energy: -4.718 local terms energy: -425.562409 where: bonds (distance) C4'-P energy: -77.618 bonds (distance) P-C4' energy: -84.539 flat angles C4'-P-C4' energy: -93.163 flat angles P-C4'-P energy: -59.315 tors. eta vs tors. theta energy: -110.928 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1562.664166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.664166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.664166 (E_RNA) where: Base-Base interactions energy: -907.085 where: short stacking energy: -381.395 Base-Backbone interact. energy: -2.198 local terms energy: -410.381728 where: bonds (distance) C4'-P energy: -70.765 bonds (distance) P-C4' energy: -78.270 flat angles C4'-P-C4' energy: -77.724 flat angles P-C4'-P energy: -69.079 tors. eta vs tors. theta energy: -114.544 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1524.857827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.857827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.057827 (E_RNA) where: Base-Base interactions energy: -893.943 where: short stacking energy: -374.047 Base-Backbone interact. energy: -0.421 local terms energy: -385.693642 where: bonds (distance) C4'-P energy: -66.269 bonds (distance) P-C4' energy: -70.570 flat angles C4'-P-C4' energy: -84.182 flat angles P-C4'-P energy: -61.043 tors. eta vs tors. theta energy: -103.629 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1457.550626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.550626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.550626 (E_RNA) where: Base-Base interactions energy: -837.957 where: short stacking energy: -356.689 Base-Backbone interact. energy: -0.128 local terms energy: -376.465292 where: bonds (distance) C4'-P energy: -67.169 bonds (distance) P-C4' energy: -74.102 flat angles C4'-P-C4' energy: -92.650 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -99.095 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1377.368073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.368073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.568073 (E_RNA) where: Base-Base interactions energy: -763.428 where: short stacking energy: -332.278 Base-Backbone interact. energy: -1.721 local terms energy: -376.418919 where: bonds (distance) C4'-P energy: -75.122 bonds (distance) P-C4' energy: -77.867 flat angles C4'-P-C4' energy: -76.369 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -98.554 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1377.042025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.042025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.242025 (E_RNA) where: Base-Base interactions energy: -799.646 where: short stacking energy: -342.621 Base-Backbone interact. energy: 0.574 local terms energy: -333.169957 where: bonds (distance) C4'-P energy: -65.618 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -61.763 flat angles P-C4'-P energy: -52.060 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1327.018377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.018377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.418377 (E_RNA) where: Base-Base interactions energy: -747.522 where: short stacking energy: -300.021 Base-Backbone interact. energy: 0.437 local terms energy: -342.333653 where: bonds (distance) C4'-P energy: -72.362 bonds (distance) P-C4' energy: -64.075 flat angles C4'-P-C4' energy: -72.830 flat angles P-C4'-P energy: -56.730 tors. eta vs tors. theta energy: -76.337 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1303.571232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.571232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.771232 (E_RNA) where: Base-Base interactions energy: -731.722 where: short stacking energy: -300.473 Base-Backbone interact. energy: -2.096 local terms energy: -333.953872 where: bonds (distance) C4'-P energy: -62.330 bonds (distance) P-C4' energy: -68.555 flat angles C4'-P-C4' energy: -73.676 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -90.168 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1275.077675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.077675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.477675 (E_RNA) where: Base-Base interactions energy: -719.214 where: short stacking energy: -296.475 Base-Backbone interact. energy: -2.655 local terms energy: -315.608956 where: bonds (distance) C4'-P energy: -58.114 bonds (distance) P-C4' energy: -64.224 flat angles C4'-P-C4' energy: -79.250 flat angles P-C4'-P energy: -41.777 tors. eta vs tors. theta energy: -72.245 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1244.749926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.749926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.149926 (E_RNA) where: Base-Base interactions energy: -699.393 where: short stacking energy: -289.462 Base-Backbone interact. energy: 4.418 local terms energy: -312.175161 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -79.896 flat angles P-C4'-P energy: -48.436 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1587.988551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.988551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.988551 (E_RNA) where: Base-Base interactions energy: -922.570 where: short stacking energy: -394.466 Base-Backbone interact. energy: -0.176 local terms energy: -422.242953 where: bonds (distance) C4'-P energy: -74.644 bonds (distance) P-C4' energy: -80.484 flat angles C4'-P-C4' energy: -90.369 flat angles P-C4'-P energy: -61.325 tors. eta vs tors. theta energy: -115.420 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1570.916017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.916017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.116017 (E_RNA) where: Base-Base interactions energy: -916.921 where: short stacking energy: -389.046 Base-Backbone interact. energy: -3.363 local terms energy: -405.832217 where: bonds (distance) C4'-P energy: -79.203 bonds (distance) P-C4' energy: -66.831 flat angles C4'-P-C4' energy: -91.108 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -112.553 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1504.732104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.732104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.332104 (E_RNA) where: Base-Base interactions energy: -887.282 where: short stacking energy: -380.150 Base-Backbone interact. energy: -2.040 local terms energy: -376.010147 where: bonds (distance) C4'-P energy: -67.597 bonds (distance) P-C4' energy: -75.425 flat angles C4'-P-C4' energy: -79.440 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -106.514 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1468.488435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.488435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.288435 (E_RNA) where: Base-Base interactions energy: -836.717 where: short stacking energy: -348.359 Base-Backbone interact. energy: -1.432 local terms energy: -389.139704 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -67.428 flat angles C4'-P-C4' energy: -88.342 flat angles P-C4'-P energy: -47.154 tors. eta vs tors. theta energy: -99.458 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1373.283767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.283767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.283767 (E_RNA) where: Base-Base interactions energy: -763.264 where: short stacking energy: -314.165 Base-Backbone interact. energy: -2.130 local terms energy: -364.889692 where: bonds (distance) C4'-P energy: -83.373 bonds (distance) P-C4' energy: -71.999 flat angles C4'-P-C4' energy: -70.114 flat angles P-C4'-P energy: -50.277 tors. eta vs tors. theta energy: -89.127 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1385.576962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.576962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.376962 (E_RNA) where: Base-Base interactions energy: -779.990 where: short stacking energy: -335.726 Base-Backbone interact. energy: -3.756 local terms energy: -360.630281 where: bonds (distance) C4'-P energy: -70.350 bonds (distance) P-C4' energy: -65.599 flat angles C4'-P-C4' energy: -78.385 flat angles P-C4'-P energy: -46.674 tors. eta vs tors. theta energy: -99.622 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1318.062120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.062120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.262120 (E_RNA) where: Base-Base interactions energy: -730.651 where: short stacking energy: -313.353 Base-Backbone interact. energy: -1.064 local terms energy: -350.547015 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -66.757 flat angles C4'-P-C4' energy: -72.063 flat angles P-C4'-P energy: -55.457 tors. eta vs tors. theta energy: -82.377 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1288.013209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.013209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.813209 (E_RNA) where: Base-Base interactions energy: -742.280 where: short stacking energy: -315.284 Base-Backbone interact. energy: 0.967 local terms energy: -305.499533 where: bonds (distance) C4'-P energy: -52.112 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -78.249 flat angles P-C4'-P energy: -55.709 tors. eta vs tors. theta energy: -74.174 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1264.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.883009 (E_RNA) where: Base-Base interactions energy: -713.064 where: short stacking energy: -285.612 Base-Backbone interact. energy: -0.061 local terms energy: -308.757552 where: bonds (distance) C4'-P energy: -67.601 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -65.618 flat angles P-C4'-P energy: -46.611 tors. eta vs tors. theta energy: -66.716 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1232.231928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.231928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.031928 (E_RNA) where: Base-Base interactions energy: -703.398 where: short stacking energy: -290.373 Base-Backbone interact. energy: 2.691 local terms energy: -290.324258 where: bonds (distance) C4'-P energy: -53.745 bonds (distance) P-C4' energy: -60.734 flat angles C4'-P-C4' energy: -61.212 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -75.535 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1584.529777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.529777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.729777 (E_RNA) where: Base-Base interactions energy: -940.441 where: short stacking energy: -387.111 Base-Backbone interact. energy: -2.245 local terms energy: -397.043918 where: bonds (distance) C4'-P energy: -72.558 bonds (distance) P-C4' energy: -72.510 flat angles C4'-P-C4' energy: -88.139 flat angles P-C4'-P energy: -49.091 tors. eta vs tors. theta energy: -114.746 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1560.367350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.367350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.367350 (E_RNA) where: Base-Base interactions energy: -904.164 where: short stacking energy: -388.293 Base-Backbone interact. energy: 5.218 local terms energy: -418.421078 where: bonds (distance) C4'-P energy: -90.471 bonds (distance) P-C4' energy: -71.643 flat angles C4'-P-C4' energy: -92.768 flat angles P-C4'-P energy: -63.070 tors. eta vs tors. theta energy: -100.469 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1544.725699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.725699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.525699 (E_RNA) where: Base-Base interactions energy: -914.650 where: short stacking energy: -384.724 Base-Backbone interact. energy: -1.135 local terms energy: -387.740293 where: bonds (distance) C4'-P energy: -67.448 bonds (distance) P-C4' energy: -72.524 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -61.785 tors. eta vs tors. theta energy: -107.219 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1450.183583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.183583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.183583 (E_RNA) where: Base-Base interactions energy: -847.289 where: short stacking energy: -347.017 Base-Backbone interact. energy: -0.559 local terms energy: -368.335139 where: bonds (distance) C4'-P energy: -74.562 bonds (distance) P-C4' energy: -65.402 flat angles C4'-P-C4' energy: -74.925 flat angles P-C4'-P energy: -54.748 tors. eta vs tors. theta energy: -98.699 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1366.511695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.511695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.311695 (E_RNA) where: Base-Base interactions energy: -757.163 where: short stacking energy: -325.506 Base-Backbone interact. energy: -1.576 local terms energy: -366.572780 where: bonds (distance) C4'-P energy: -82.414 bonds (distance) P-C4' energy: -74.497 flat angles C4'-P-C4' energy: -71.406 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -90.320 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1378.193740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.193740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.393740 (E_RNA) where: Base-Base interactions energy: -779.378 where: short stacking energy: -324.066 Base-Backbone interact. energy: -3.799 local terms energy: -359.216670 where: bonds (distance) C4'-P energy: -65.045 bonds (distance) P-C4' energy: -78.613 flat angles C4'-P-C4' energy: -81.795 flat angles P-C4'-P energy: -45.138 tors. eta vs tors. theta energy: -88.626 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1322.326801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.926801 (E_RNA) where: Base-Base interactions energy: -761.147 where: short stacking energy: -325.769 Base-Backbone interact. energy: 2.470 local terms energy: -324.249606 where: bonds (distance) C4'-P energy: -67.275 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -73.013 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1282.647673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.647673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.847673 (E_RNA) where: Base-Base interactions energy: -738.616 where: short stacking energy: -295.844 Base-Backbone interact. energy: -1.963 local terms energy: -297.268869 where: bonds (distance) C4'-P energy: -59.611 bonds (distance) P-C4' energy: -57.118 flat angles C4'-P-C4' energy: -71.613 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1255.724619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.724619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.124619 (E_RNA) where: Base-Base interactions energy: -704.964 where: short stacking energy: -281.397 Base-Backbone interact. energy: -0.740 local terms energy: -321.420513 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -57.723 flat angles C4'-P-C4' energy: -69.119 flat angles P-C4'-P energy: -54.549 tors. eta vs tors. theta energy: -76.091 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1272.537068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.537068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.537068 (E_RNA) where: Base-Base interactions energy: -722.605 where: short stacking energy: -290.080 Base-Backbone interact. energy: -3.888 local terms energy: -312.044659 where: bonds (distance) C4'-P energy: -68.655 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -68.282 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1588.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.897350 (E_RNA) where: Base-Base interactions energy: -916.562 where: short stacking energy: -396.826 Base-Backbone interact. energy: -4.436 local terms energy: -422.898917 where: bonds (distance) C4'-P energy: -82.087 bonds (distance) P-C4' energy: -75.412 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -62.369 tors. eta vs tors. theta energy: -113.750 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1586.904720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.904720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.704720 (E_RNA) where: Base-Base interactions energy: -929.578 where: short stacking energy: -390.577 Base-Backbone interact. energy: -2.123 local terms energy: -414.003187 where: bonds (distance) C4'-P energy: -67.281 bonds (distance) P-C4' energy: -80.432 flat angles C4'-P-C4' energy: -101.605 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -113.243 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1547.622511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.622511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.422511 (E_RNA) where: Base-Base interactions energy: -887.196 where: short stacking energy: -362.793 Base-Backbone interact. energy: -1.192 local terms energy: -418.034272 where: bonds (distance) C4'-P energy: -73.556 bonds (distance) P-C4' energy: -86.615 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -61.741 tors. eta vs tors. theta energy: -108.531 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1443.680021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.680021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.680021 (E_RNA) where: Base-Base interactions energy: -846.241 where: short stacking energy: -338.689 Base-Backbone interact. energy: -2.724 local terms energy: -351.715620 where: bonds (distance) C4'-P energy: -72.185 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -79.881 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -92.514 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1405.375585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.375585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.175585 (E_RNA) where: Base-Base interactions energy: -797.720 where: short stacking energy: -335.227 Base-Backbone interact. energy: -3.673 local terms energy: -362.782439 where: bonds (distance) C4'-P energy: -75.031 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -74.074 flat angles P-C4'-P energy: -58.910 tors. eta vs tors. theta energy: -98.618 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1329.366892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.366892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.366892 (E_RNA) where: Base-Base interactions energy: -743.173 where: short stacking energy: -301.468 Base-Backbone interact. energy: 0.389 local terms energy: -343.582830 where: bonds (distance) C4'-P energy: -69.613 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -76.293 flat angles P-C4'-P energy: -49.123 tors. eta vs tors. theta energy: -81.311 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1302.388834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.388834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.388834 (E_RNA) where: Base-Base interactions energy: -728.613 where: short stacking energy: -292.572 Base-Backbone interact. energy: -2.019 local terms energy: -328.756397 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -83.300 flat angles P-C4'-P energy: -53.148 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1286.704878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.704878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.704878 (E_RNA) where: Base-Base interactions energy: -727.153 where: short stacking energy: -299.140 Base-Backbone interact. energy: -1.854 local terms energy: -314.698306 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -56.834 flat angles C4'-P-C4' energy: -63.186 flat angles P-C4'-P energy: -49.972 tors. eta vs tors. theta energy: -73.554 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1259.674468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.674468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.874468 (E_RNA) where: Base-Base interactions energy: -710.169 where: short stacking energy: -297.863 Base-Backbone interact. energy: -1.111 local terms energy: -312.594555 where: bonds (distance) C4'-P energy: -57.929 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -55.112 tors. eta vs tors. theta energy: -70.416 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1227.063851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.063851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.863851 (E_RNA) where: Base-Base interactions energy: -675.695 where: short stacking energy: -268.158 Base-Backbone interact. energy: 0.596 local terms energy: -310.764239 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -74.675 flat angles P-C4'-P energy: -51.249 tors. eta vs tors. theta energy: -73.506 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1600.511106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.511106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.311106 (E_RNA) where: Base-Base interactions energy: -928.746 where: short stacking energy: -386.485 Base-Backbone interact. energy: -3.099 local terms energy: -427.465615 where: bonds (distance) C4'-P energy: -76.883 bonds (distance) P-C4' energy: -78.132 flat angles C4'-P-C4' energy: -97.243 flat angles P-C4'-P energy: -62.193 tors. eta vs tors. theta energy: -113.016 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1571.649135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.649135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.249135 (E_RNA) where: Base-Base interactions energy: -908.719 where: short stacking energy: -382.711 Base-Backbone interact. energy: -2.157 local terms energy: -421.373040 where: bonds (distance) C4'-P energy: -78.522 bonds (distance) P-C4' energy: -85.839 flat angles C4'-P-C4' energy: -87.967 flat angles P-C4'-P energy: -57.984 tors. eta vs tors. theta energy: -111.062 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1521.990342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.990342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.990342 (E_RNA) where: Base-Base interactions energy: -888.703 where: short stacking energy: -364.519 Base-Backbone interact. energy: -3.327 local terms energy: -386.960599 where: bonds (distance) C4'-P energy: -71.597 bonds (distance) P-C4' energy: -72.022 flat angles C4'-P-C4' energy: -80.256 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -106.375 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1426.895957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.895957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.495957 (E_RNA) where: Base-Base interactions energy: -835.003 where: short stacking energy: -341.379 Base-Backbone interact. energy: -0.664 local terms energy: -351.829505 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -76.908 flat angles C4'-P-C4' energy: -81.814 flat angles P-C4'-P energy: -54.351 tors. eta vs tors. theta energy: -88.825 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1404.970598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.970598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.170598 (E_RNA) where: Base-Base interactions energy: -807.171 where: short stacking energy: -329.197 Base-Backbone interact. energy: -1.624 local terms energy: -351.375994 where: bonds (distance) C4'-P energy: -74.225 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -79.847 flat angles P-C4'-P energy: -48.820 tors. eta vs tors. theta energy: -85.362 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1344.255215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.255215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.455215 (E_RNA) where: Base-Base interactions energy: -754.461 where: short stacking energy: -307.195 Base-Backbone interact. energy: -2.471 local terms energy: -342.522855 where: bonds (distance) C4'-P energy: -62.486 bonds (distance) P-C4' energy: -72.816 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -55.275 tors. eta vs tors. theta energy: -84.248 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1322.659026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.659026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.259026 (E_RNA) where: Base-Base interactions energy: -755.041 where: short stacking energy: -307.642 Base-Backbone interact. energy: 1.719 local terms energy: -329.936459 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -72.025 flat angles C4'-P-C4' energy: -70.894 flat angles P-C4'-P energy: -56.508 tors. eta vs tors. theta energy: -76.792 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1288.852096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.852096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.252096 (E_RNA) where: Base-Base interactions energy: -720.661 where: short stacking energy: -305.406 Base-Backbone interact. energy: -0.196 local terms energy: -330.395485 where: bonds (distance) C4'-P energy: -63.608 bonds (distance) P-C4' energy: -62.350 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -84.457 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1261.436999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.436999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.036999 (E_RNA) where: Base-Base interactions energy: -712.546 where: short stacking energy: -282.663 Base-Backbone interact. energy: -1.906 local terms energy: -307.584743 where: bonds (distance) C4'-P energy: -63.584 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -75.536 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1236.801080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.801080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.601080 (E_RNA) where: Base-Base interactions energy: -702.275 where: short stacking energy: -274.077 Base-Backbone interact. energy: -2.474 local terms energy: -290.852279 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -74.029 flat angles P-C4'-P energy: -39.296 tors. eta vs tors. theta energy: -70.920 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1614.772932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.772932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.772932 (E_RNA) where: Base-Base interactions energy: -962.611 where: short stacking energy: -404.110 Base-Backbone interact. energy: -2.957 local terms energy: -406.204966 where: bonds (distance) C4'-P energy: -72.629 bonds (distance) P-C4' energy: -80.238 flat angles C4'-P-C4' energy: -85.200 flat angles P-C4'-P energy: -50.851 tors. eta vs tors. theta energy: -117.287 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1567.147679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.147679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.347679 (E_RNA) where: Base-Base interactions energy: -923.941 where: short stacking energy: -383.675 Base-Backbone interact. energy: -2.943 local terms energy: -395.464002 where: bonds (distance) C4'-P energy: -80.548 bonds (distance) P-C4' energy: -73.568 flat angles C4'-P-C4' energy: -77.544 flat angles P-C4'-P energy: -55.677 tors. eta vs tors. theta energy: -108.128 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1525.810675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.810675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.010675 (E_RNA) where: Base-Base interactions energy: -892.045 where: short stacking energy: -371.096 Base-Backbone interact. energy: -1.986 local terms energy: -386.979414 where: bonds (distance) C4'-P energy: -78.738 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -83.405 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -103.604 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1457.320679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.320679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.320679 (E_RNA) where: Base-Base interactions energy: -832.836 where: short stacking energy: -353.893 Base-Backbone interact. energy: -2.158 local terms energy: -379.326095 where: bonds (distance) C4'-P energy: -68.402 bonds (distance) P-C4' energy: -78.724 flat angles C4'-P-C4' energy: -86.527 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -99.882 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1446.109590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.109590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.109590 (E_RNA) where: Base-Base interactions energy: -833.128 where: short stacking energy: -347.720 Base-Backbone interact. energy: 1.099 local terms energy: -371.080003 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -74.219 flat angles C4'-P-C4' energy: -82.006 flat angles P-C4'-P energy: -58.277 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1368.904213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.904213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.904213 (E_RNA) where: Base-Base interactions energy: -757.800 where: short stacking energy: -302.331 Base-Backbone interact. energy: -2.412 local terms energy: -365.692598 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -79.055 flat angles C4'-P-C4' energy: -74.865 flat angles P-C4'-P energy: -66.501 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1321.385986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.385986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.985986 (E_RNA) where: Base-Base interactions energy: -737.078 where: short stacking energy: -306.256 Base-Backbone interact. energy: -0.496 local terms energy: -344.411504 where: bonds (distance) C4'-P energy: -67.652 bonds (distance) P-C4' energy: -71.418 flat angles C4'-P-C4' energy: -67.889 flat angles P-C4'-P energy: -51.510 tors. eta vs tors. theta energy: -85.943 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1308.351895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.351895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.751895 (E_RNA) where: Base-Base interactions energy: -743.076 where: short stacking energy: -311.684 Base-Backbone interact. energy: 3.672 local terms energy: -331.347993 where: bonds (distance) C4'-P energy: -67.310 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -54.676 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1299.634660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.634660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.634660 (E_RNA) where: Base-Base interactions energy: -737.959 where: short stacking energy: -290.668 Base-Backbone interact. energy: -0.630 local terms energy: -318.045279 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -60.708 flat angles C4'-P-C4' energy: -73.137 flat angles P-C4'-P energy: -47.743 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: -243.000 (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: 102 Temperature: 1.350000 Total energy: -1279.100423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.100423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.300423 (E_RNA) where: Base-Base interactions energy: -736.258 where: short stacking energy: -302.659 Base-Backbone interact. energy: -1.841 local terms energy: -305.201080 where: bonds (distance) C4'-P energy: -61.786 bonds (distance) P-C4' energy: -63.011 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -43.025 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1604.002083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.002083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.002083 (E_RNA) where: Base-Base interactions energy: -941.138 where: short stacking energy: -399.975 Base-Backbone interact. energy: -0.410 local terms energy: -419.453921 where: bonds (distance) C4'-P energy: -79.915 bonds (distance) P-C4' energy: -77.514 flat angles C4'-P-C4' energy: -84.577 flat angles P-C4'-P energy: -59.623 tors. eta vs tors. theta energy: -117.824 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1562.368028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.368028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.368028 (E_RNA) where: Base-Base interactions energy: -928.824 where: short stacking energy: -397.492 Base-Backbone interact. energy: -0.708 local terms energy: -389.836223 where: bonds (distance) C4'-P energy: -61.831 bonds (distance) P-C4' energy: -76.273 flat angles C4'-P-C4' energy: -82.904 flat angles P-C4'-P energy: -59.008 tors. eta vs tors. theta energy: -109.820 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1542.149017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.149017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.749017 (E_RNA) where: Base-Base interactions energy: -899.101 where: short stacking energy: -372.636 Base-Backbone interact. energy: -2.255 local terms energy: -401.392661 where: bonds (distance) C4'-P energy: -71.080 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -85.182 flat angles P-C4'-P energy: -60.382 tors. eta vs tors. theta energy: -108.390 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1486.585282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.585282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.185282 (E_RNA) where: Base-Base interactions energy: -865.656 where: short stacking energy: -359.542 Base-Backbone interact. energy: -2.094 local terms energy: -379.435059 where: bonds (distance) C4'-P energy: -56.847 bonds (distance) P-C4' energy: -74.392 flat angles C4'-P-C4' energy: -82.553 flat angles P-C4'-P energy: -55.665 tors. eta vs tors. theta energy: -109.977 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1420.049266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.049266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.649266 (E_RNA) where: Base-Base interactions energy: -814.005 where: short stacking energy: -340.775 Base-Backbone interact. energy: -1.236 local terms energy: -365.408495 where: bonds (distance) C4'-P energy: -64.911 bonds (distance) P-C4' energy: -75.458 flat angles C4'-P-C4' energy: -80.096 flat angles P-C4'-P energy: -46.980 tors. eta vs tors. theta energy: -97.964 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1334.761468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.761468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.761468 (E_RNA) where: Base-Base interactions energy: -754.122 where: short stacking energy: -310.484 Base-Backbone interact. energy: -2.031 local terms energy: -335.608750 where: bonds (distance) C4'-P energy: -58.013 bonds (distance) P-C4' energy: -73.190 flat angles C4'-P-C4' energy: -70.473 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1330.667398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.667398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.667398 (E_RNA) where: Base-Base interactions energy: -762.504 where: short stacking energy: -322.295 Base-Backbone interact. energy: -0.179 local terms energy: -324.985078 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -70.332 flat angles C4'-P-C4' energy: -70.736 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -81.374 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1298.120813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.120813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.320813 (E_RNA) where: Base-Base interactions energy: -738.380 where: short stacking energy: -303.954 Base-Backbone interact. energy: -3.235 local terms energy: -311.705958 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -64.879 flat angles C4'-P-C4' energy: -72.514 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1312.074887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.074887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.674887 (E_RNA) where: Base-Base interactions energy: -763.469 where: short stacking energy: -324.160 Base-Backbone interact. energy: -2.124 local terms energy: -307.082045 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -61.188 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1220.497426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.497426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.497426 (E_RNA) where: Base-Base interactions energy: -684.611 where: short stacking energy: -270.224 Base-Backbone interact. energy: -0.708 local terms energy: -301.179117 where: bonds (distance) C4'-P energy: -57.905 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -77.735 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1608.818403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.818403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.418403 (E_RNA) where: Base-Base interactions energy: -932.837 where: short stacking energy: -403.234 Base-Backbone interact. energy: -4.376 local terms energy: -432.205925 where: bonds (distance) C4'-P energy: -78.433 bonds (distance) P-C4' energy: -73.276 flat angles C4'-P-C4' energy: -85.469 flat angles P-C4'-P energy: -70.197 tors. eta vs tors. theta energy: -124.831 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1589.591114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.591114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.391114 (E_RNA) where: Base-Base interactions energy: -929.257 where: short stacking energy: -397.780 Base-Backbone interact. energy: -2.664 local terms energy: -416.470419 where: bonds (distance) C4'-P energy: -76.549 bonds (distance) P-C4' energy: -81.189 flat angles C4'-P-C4' energy: -82.934 flat angles P-C4'-P energy: -57.552 tors. eta vs tors. theta energy: -118.246 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1545.452653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.452653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.452653 (E_RNA) where: Base-Base interactions energy: -895.494 where: short stacking energy: -371.169 Base-Backbone interact. energy: -3.490 local terms energy: -403.469000 where: bonds (distance) C4'-P energy: -72.848 bonds (distance) P-C4' energy: -79.283 flat angles C4'-P-C4' energy: -88.085 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -106.912 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1446.373968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.373968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.373968 (E_RNA) where: Base-Base interactions energy: -848.839 where: short stacking energy: -354.490 Base-Backbone interact. energy: -3.204 local terms energy: -351.330805 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -71.110 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -48.084 tors. eta vs tors. theta energy: -94.849 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1474.716192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.716192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.516192 (E_RNA) where: Base-Base interactions energy: -863.340 where: short stacking energy: -380.171 Base-Backbone interact. energy: -1.638 local terms energy: -368.538382 where: bonds (distance) C4'-P energy: -62.287 bonds (distance) P-C4' energy: -73.227 flat angles C4'-P-C4' energy: -80.735 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -101.717 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1347.876329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.876329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.476329 (E_RNA) where: Base-Base interactions energy: -750.769 where: short stacking energy: -301.665 Base-Backbone interact. energy: 2.732 local terms energy: -360.439096 where: bonds (distance) C4'-P energy: -80.907 bonds (distance) P-C4' energy: -79.485 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -51.464 tors. eta vs tors. theta energy: -82.433 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1307.600357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.600357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.600357 (E_RNA) where: Base-Base interactions energy: -737.615 where: short stacking energy: -318.656 Base-Backbone interact. energy: -2.427 local terms energy: -333.558787 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -68.315 flat angles C4'-P-C4' energy: -77.200 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -83.032 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1294.398204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.398204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.398204 (E_RNA) where: Base-Base interactions energy: -741.222 where: short stacking energy: -308.517 Base-Backbone interact. energy: -0.401 local terms energy: -309.774585 where: bonds (distance) C4'-P energy: -62.842 bonds (distance) P-C4' energy: -57.164 flat angles C4'-P-C4' energy: -74.547 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -71.773 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1235.625842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.625842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.425842 (E_RNA) where: Base-Base interactions energy: -689.046 where: short stacking energy: -279.465 Base-Backbone interact. energy: -2.284 local terms energy: -312.095868 where: bonds (distance) C4'-P energy: -71.863 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1261.935403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.935403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.535403 (E_RNA) where: Base-Base interactions energy: -684.130 where: short stacking energy: -282.256 Base-Backbone interact. energy: -0.740 local terms energy: -337.665169 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -77.245 flat angles C4'-P-C4' energy: -70.204 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -78.276 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1603.944641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.944641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.544641 (E_RNA) where: Base-Base interactions energy: -937.893 where: short stacking energy: -396.007 Base-Backbone interact. energy: -3.497 local terms energy: -423.154652 where: bonds (distance) C4'-P energy: -79.456 bonds (distance) P-C4' energy: -80.054 flat angles C4'-P-C4' energy: -90.699 flat angles P-C4'-P energy: -55.543 tors. eta vs tors. theta energy: -117.403 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1574.830235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.830235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.830235 (E_RNA) where: Base-Base interactions energy: -933.297 where: short stacking energy: -390.239 Base-Backbone interact. energy: -2.578 local terms energy: -395.955368 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -74.567 flat angles C4'-P-C4' energy: -84.201 flat angles P-C4'-P energy: -55.195 tors. eta vs tors. theta energy: -112.110 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1532.688467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.688467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.088467 (E_RNA) where: Base-Base interactions energy: -901.396 where: short stacking energy: -367.253 Base-Backbone interact. energy: -2.662 local terms energy: -391.030578 where: bonds (distance) C4'-P energy: -72.322 bonds (distance) P-C4' energy: -67.575 flat angles C4'-P-C4' energy: -85.939 flat angles P-C4'-P energy: -54.945 tors. eta vs tors. theta energy: -110.249 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1454.994258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.994258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.794258 (E_RNA) where: Base-Base interactions energy: -847.832 where: short stacking energy: -349.881 Base-Backbone interact. energy: -1.302 local terms energy: -364.660034 where: bonds (distance) C4'-P energy: -69.903 bonds (distance) P-C4' energy: -85.694 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -93.607 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1425.147381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.147381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.947381 (E_RNA) where: Base-Base interactions energy: -812.644 where: short stacking energy: -343.150 Base-Backbone interact. energy: 0.211 local terms energy: -371.513916 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -67.450 flat angles C4'-P-C4' energy: -79.844 flat angles P-C4'-P energy: -56.334 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1365.950640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.950640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.550640 (E_RNA) where: Base-Base interactions energy: -758.561 where: short stacking energy: -315.473 Base-Backbone interact. energy: -0.048 local terms energy: -367.942183 where: bonds (distance) C4'-P energy: -75.817 bonds (distance) P-C4' energy: -66.035 flat angles C4'-P-C4' energy: -73.105 flat angles P-C4'-P energy: -64.664 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1306.627378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.627378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.227378 (E_RNA) where: Base-Base interactions energy: -724.386 where: short stacking energy: -288.717 Base-Backbone interact. energy: -1.928 local terms energy: -340.912949 where: bonds (distance) C4'-P energy: -61.514 bonds (distance) P-C4' energy: -76.067 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -50.021 tors. eta vs tors. theta energy: -78.558 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1314.356462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.356462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.756462 (E_RNA) where: Base-Base interactions energy: -734.581 where: short stacking energy: -288.755 Base-Backbone interact. energy: -1.182 local terms energy: -340.993177 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -70.478 flat angles C4'-P-C4' energy: -76.894 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1254.590531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.590531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.590531 (E_RNA) where: Base-Base interactions energy: -717.628 where: short stacking energy: -296.585 Base-Backbone interact. energy: -0.901 local terms energy: -302.061091 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -62.258 flat angles C4'-P-C4' energy: -72.769 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -74.627 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1215.696132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.696132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.496132 (E_RNA) where: Base-Base interactions energy: -673.612 where: short stacking energy: -269.659 Base-Backbone interact. energy: -1.378 local terms energy: -299.505922 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -66.653 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -46.291 tors. eta vs tors. theta energy: -68.276 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1602.763954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.763954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.763954 (E_RNA) where: Base-Base interactions energy: -933.342 where: short stacking energy: -401.847 Base-Backbone interact. energy: -0.581 local terms energy: -425.840989 where: bonds (distance) C4'-P energy: -76.423 bonds (distance) P-C4' energy: -77.610 flat angles C4'-P-C4' energy: -92.431 flat angles P-C4'-P energy: -63.685 tors. eta vs tors. theta energy: -115.692 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1565.334223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.334223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.534223 (E_RNA) where: Base-Base interactions energy: -916.908 where: short stacking energy: -376.167 Base-Backbone interact. energy: -4.199 local terms energy: -399.427021 where: bonds (distance) C4'-P energy: -77.592 bonds (distance) P-C4' energy: -75.389 flat angles C4'-P-C4' energy: -79.988 flat angles P-C4'-P energy: -53.519 tors. eta vs tors. theta energy: -112.939 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1526.019350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.019350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.819350 (E_RNA) where: Base-Base interactions energy: -876.905 where: short stacking energy: -368.704 Base-Backbone interact. energy: -1.251 local terms energy: -406.662897 where: bonds (distance) C4'-P energy: -80.998 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -87.681 flat angles P-C4'-P energy: -56.313 tors. eta vs tors. theta energy: -110.567 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1468.868316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.868316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.668316 (E_RNA) where: Base-Base interactions energy: -844.992 where: short stacking energy: -338.031 Base-Backbone interact. energy: -2.885 local terms energy: -379.791112 where: bonds (distance) C4'-P energy: -72.122 bonds (distance) P-C4' energy: -74.873 flat angles C4'-P-C4' energy: -85.638 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -94.415 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1388.391179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.391179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.391179 (E_RNA) where: Base-Base interactions energy: -793.503 where: short stacking energy: -339.379 Base-Backbone interact. energy: -0.903 local terms energy: -350.985045 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -70.737 flat angles C4'-P-C4' energy: -83.296 flat angles P-C4'-P energy: -44.472 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1378.223517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.223517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.023517 (E_RNA) where: Base-Base interactions energy: -766.022 where: short stacking energy: -324.223 Base-Backbone interact. energy: 2.246 local terms energy: -373.246864 where: bonds (distance) C4'-P energy: -76.344 bonds (distance) P-C4' energy: -67.350 flat angles C4'-P-C4' energy: -88.030 flat angles P-C4'-P energy: -45.640 tors. eta vs tors. theta energy: -95.882 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1337.041092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.041092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.241092 (E_RNA) where: Base-Base interactions energy: -752.244 where: short stacking energy: -325.198 Base-Backbone interact. energy: -0.306 local terms energy: -348.691962 where: bonds (distance) C4'-P energy: -72.269 bonds (distance) P-C4' energy: -74.069 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -52.369 tors. eta vs tors. theta energy: -81.141 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1320.593120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.593120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.393120 (E_RNA) where: Base-Base interactions energy: -741.121 where: short stacking energy: -308.828 Base-Backbone interact. energy: -0.880 local terms energy: -337.391835 where: bonds (distance) C4'-P energy: -58.932 bonds (distance) P-C4' energy: -65.629 flat angles C4'-P-C4' energy: -73.484 flat angles P-C4'-P energy: -51.686 tors. eta vs tors. theta energy: -87.661 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1254.526796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.526796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.926796 (E_RNA) where: Base-Base interactions energy: -698.334 where: short stacking energy: -290.789 Base-Backbone interact. energy: -2.259 local terms energy: -316.334329 where: bonds (distance) C4'-P energy: -59.778 bonds (distance) P-C4' energy: -84.305 flat angles C4'-P-C4' energy: -60.632 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -75.121 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1240.001046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.001046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.801046 (E_RNA) where: Base-Base interactions energy: -704.385 where: short stacking energy: -290.854 Base-Backbone interact. energy: -1.055 local terms energy: -302.360961 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -69.383 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -80.442 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1611.232639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.232639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.432639 (E_RNA) where: Base-Base interactions energy: -948.377 where: short stacking energy: -411.725 Base-Backbone interact. energy: -4.345 local terms energy: -413.710016 where: bonds (distance) C4'-P energy: -79.487 bonds (distance) P-C4' energy: -75.615 flat angles C4'-P-C4' energy: -87.012 flat angles P-C4'-P energy: -50.341 tors. eta vs tors. theta energy: -121.254 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1555.973146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.973146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.173146 (E_RNA) where: Base-Base interactions energy: -911.024 where: short stacking energy: -376.052 Base-Backbone interact. energy: -1.270 local terms energy: -398.878997 where: bonds (distance) C4'-P energy: -74.720 bonds (distance) P-C4' energy: -82.244 flat angles C4'-P-C4' energy: -82.982 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -102.613 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1555.694949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.694949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.694949 (E_RNA) where: Base-Base interactions energy: -909.069 where: short stacking energy: -384.016 Base-Backbone interact. energy: -2.674 local terms energy: -400.951681 where: bonds (distance) C4'-P energy: -76.302 bonds (distance) P-C4' energy: -64.805 flat angles C4'-P-C4' energy: -86.158 flat angles P-C4'-P energy: -57.325 tors. eta vs tors. theta energy: -116.361 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1429.381283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.381283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.981283 (E_RNA) where: Base-Base interactions energy: -826.007 where: short stacking energy: -355.696 Base-Backbone interact. energy: -3.116 local terms energy: -360.858298 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -70.051 flat angles C4'-P-C4' energy: -79.292 flat angles P-C4'-P energy: -48.108 tors. eta vs tors. theta energy: -99.134 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1452.165960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.165960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.765960 (E_RNA) where: Base-Base interactions energy: -837.246 where: short stacking energy: -348.757 Base-Backbone interact. energy: -1.296 local terms energy: -374.223981 where: bonds (distance) C4'-P energy: -63.012 bonds (distance) P-C4' energy: -80.338 flat angles C4'-P-C4' energy: -79.142 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -104.485 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1403.495954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.495954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.895954 (E_RNA) where: Base-Base interactions energy: -802.187 where: short stacking energy: -339.004 Base-Backbone interact. energy: -0.754 local terms energy: -362.955291 where: bonds (distance) C4'-P energy: -71.377 bonds (distance) P-C4' energy: -67.658 flat angles C4'-P-C4' energy: -74.830 flat angles P-C4'-P energy: -57.362 tors. eta vs tors. theta energy: -91.729 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1331.567205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.567205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.367205 (E_RNA) where: Base-Base interactions energy: -745.775 where: short stacking energy: -314.239 Base-Backbone interact. energy: -1.045 local terms energy: -343.547566 where: bonds (distance) C4'-P energy: -62.742 bonds (distance) P-C4' energy: -73.076 flat angles C4'-P-C4' energy: -71.701 flat angles P-C4'-P energy: -53.675 tors. eta vs tors. theta energy: -82.354 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1302.005454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.005454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.005454 (E_RNA) where: Base-Base interactions energy: -735.224 where: short stacking energy: -297.013 Base-Backbone interact. energy: 2.845 local terms energy: -326.626184 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -69.206 flat angles P-C4'-P energy: -39.952 tors. eta vs tors. theta energy: -78.504 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1273.421578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.421578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.621578 (E_RNA) where: Base-Base interactions energy: -713.555 where: short stacking energy: -291.791 Base-Backbone interact. energy: -2.039 local terms energy: -313.027611 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -60.045 flat angles C4'-P-C4' energy: -82.666 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -81.956 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1250.184388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.184388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.984388 (E_RNA) where: Base-Base interactions energy: -690.865 where: short stacking energy: -279.683 Base-Backbone interact. energy: -2.605 local terms energy: -315.515018 where: bonds (distance) C4'-P energy: -60.954 bonds (distance) P-C4' energy: -62.218 flat angles C4'-P-C4' energy: -67.056 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1614.537726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.537726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.537726 (E_RNA) where: Base-Base interactions energy: -954.014 where: short stacking energy: -399.024 Base-Backbone interact. energy: -2.415 local terms energy: -415.109143 where: bonds (distance) C4'-P energy: -74.401 bonds (distance) P-C4' energy: -81.032 flat angles C4'-P-C4' energy: -89.126 flat angles P-C4'-P energy: -54.375 tors. eta vs tors. theta energy: -116.175 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1559.453032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.453032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.053032 (E_RNA) where: Base-Base interactions energy: -902.432 where: short stacking energy: -381.654 Base-Backbone interact. energy: -3.700 local terms energy: -413.921328 where: bonds (distance) C4'-P energy: -77.640 bonds (distance) P-C4' energy: -82.963 flat angles C4'-P-C4' energy: -86.425 flat angles P-C4'-P energy: -52.972 tors. eta vs tors. theta energy: -113.922 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1529.744918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.744918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.544918 (E_RNA) where: Base-Base interactions energy: -905.707 where: short stacking energy: -372.561 Base-Backbone interact. energy: -3.456 local terms energy: -379.381633 where: bonds (distance) C4'-P energy: -71.013 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -83.621 flat angles P-C4'-P energy: -52.858 tors. eta vs tors. theta energy: -98.900 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1423.178499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.978499 (E_RNA) where: Base-Base interactions energy: -809.225 where: short stacking energy: -331.685 Base-Backbone interact. energy: -3.628 local terms energy: -369.125100 where: bonds (distance) C4'-P energy: -70.230 bonds (distance) P-C4' energy: -69.025 flat angles C4'-P-C4' energy: -80.571 flat angles P-C4'-P energy: -59.956 tors. eta vs tors. theta energy: -89.343 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1391.406563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.406563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.006563 (E_RNA) where: Base-Base interactions energy: -771.376 where: short stacking energy: -326.982 Base-Backbone interact. energy: -2.612 local terms energy: -378.019042 where: bonds (distance) C4'-P energy: -78.147 bonds (distance) P-C4' energy: -79.981 flat angles C4'-P-C4' energy: -76.749 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -93.865 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1415.740049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.740049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.740049 (E_RNA) where: Base-Base interactions energy: -832.449 where: short stacking energy: -333.173 Base-Backbone interact. energy: 2.531 local terms energy: -342.822081 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -70.096 flat angles C4'-P-C4' energy: -77.792 flat angles P-C4'-P energy: -50.436 tors. eta vs tors. theta energy: -92.036 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1329.664630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.664630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.264630 (E_RNA) where: Base-Base interactions energy: -753.111 where: short stacking energy: -321.557 Base-Backbone interact. energy: -3.076 local terms energy: -334.077424 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -63.976 flat angles C4'-P-C4' energy: -77.146 flat angles P-C4'-P energy: -52.189 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1300.011899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.011899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.211899 (E_RNA) where: Base-Base interactions energy: -729.658 where: short stacking energy: -297.354 Base-Backbone interact. energy: 2.696 local terms energy: -346.249523 where: bonds (distance) C4'-P energy: -53.862 bonds (distance) P-C4' energy: -71.583 flat angles C4'-P-C4' energy: -83.783 flat angles P-C4'-P energy: -61.831 tors. eta vs tors. theta energy: -75.190 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1302.137572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.137572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.937572 (E_RNA) where: Base-Base interactions energy: -738.331 where: short stacking energy: -306.836 Base-Backbone interact. energy: -1.055 local terms energy: -321.550995 where: bonds (distance) C4'-P energy: -64.491 bonds (distance) P-C4' energy: -63.492 flat angles C4'-P-C4' energy: -64.151 flat angles P-C4'-P energy: -47.937 tors. eta vs tors. theta energy: -81.480 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1238.578637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.578637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.978637 (E_RNA) where: Base-Base interactions energy: -683.972 where: short stacking energy: -275.217 Base-Backbone interact. energy: -2.427 local terms energy: -314.579920 where: bonds (distance) C4'-P energy: -57.078 bonds (distance) P-C4' energy: -62.568 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -53.261 tors. eta vs tors. theta energy: -72.349 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1602.836505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.836505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.836505 (E_RNA) where: Base-Base interactions energy: -943.539 where: short stacking energy: -402.545 Base-Backbone interact. energy: -1.497 local terms energy: -414.800603 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -73.486 flat angles C4'-P-C4' energy: -92.790 flat angles P-C4'-P energy: -59.812 tors. eta vs tors. theta energy: -118.076 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1559.778373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.778373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.978373 (E_RNA) where: Base-Base interactions energy: -909.729 where: short stacking energy: -393.003 Base-Backbone interact. energy: -1.923 local terms energy: -403.326043 where: bonds (distance) C4'-P energy: -76.250 bonds (distance) P-C4' energy: -79.538 flat angles C4'-P-C4' energy: -77.812 flat angles P-C4'-P energy: -55.656 tors. eta vs tors. theta energy: -114.070 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1505.914293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.914293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.114293 (E_RNA) where: Base-Base interactions energy: -857.035 where: short stacking energy: -361.630 Base-Backbone interact. energy: -2.834 local terms energy: -401.244847 where: bonds (distance) C4'-P energy: -74.909 bonds (distance) P-C4' energy: -72.961 flat angles C4'-P-C4' energy: -86.111 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -112.237 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1450.608669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.608669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.608669 (E_RNA) where: Base-Base interactions energy: -835.711 where: short stacking energy: -371.832 Base-Backbone interact. energy: -1.972 local terms energy: -369.925934 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -64.093 flat angles C4'-P-C4' energy: -81.782 flat angles P-C4'-P energy: -55.791 tors. eta vs tors. theta energy: -108.568 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1393.182729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.182729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.582729 (E_RNA) where: Base-Base interactions energy: -794.062 where: short stacking energy: -337.901 Base-Backbone interact. energy: -1.675 local terms energy: -359.845856 where: bonds (distance) C4'-P energy: -66.874 bonds (distance) P-C4' energy: -77.132 flat angles C4'-P-C4' energy: -78.474 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -100.036 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1388.710286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.710286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.310286 (E_RNA) where: Base-Base interactions energy: -804.873 where: short stacking energy: -337.036 Base-Backbone interact. energy: -1.199 local terms energy: -343.238381 where: bonds (distance) C4'-P energy: -61.807 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -72.687 flat angles P-C4'-P energy: -45.304 tors. eta vs tors. theta energy: -96.620 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1299.604847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.604847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.204847 (E_RNA) where: Base-Base interactions energy: -720.514 where: short stacking energy: -296.242 Base-Backbone interact. energy: -0.242 local terms energy: -339.449427 where: bonds (distance) C4'-P energy: -77.839 bonds (distance) P-C4' energy: -62.382 flat angles C4'-P-C4' energy: -75.052 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -72.122 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1298.139731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.139731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.739731 (E_RNA) where: Base-Base interactions energy: -707.809 where: short stacking energy: -289.462 Base-Backbone interact. energy: -3.280 local terms energy: -347.651039 where: bonds (distance) C4'-P energy: -69.323 bonds (distance) P-C4' energy: -62.352 flat angles C4'-P-C4' energy: -83.101 flat angles P-C4'-P energy: -53.061 tors. eta vs tors. theta energy: -79.815 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1290.360855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.360855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.160855 (E_RNA) where: Base-Base interactions energy: -706.791 where: short stacking energy: -296.919 Base-Backbone interact. energy: -0.932 local terms energy: -341.437393 where: bonds (distance) C4'-P energy: -71.146 bonds (distance) P-C4' energy: -66.807 flat angles C4'-P-C4' energy: -78.536 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -78.122 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1257.110167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.110167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.110167 (E_RNA) where: Base-Base interactions energy: -687.670 where: short stacking energy: -276.130 Base-Backbone interact. energy: -0.521 local terms energy: -325.918613 where: bonds (distance) C4'-P energy: -63.049 bonds (distance) P-C4' energy: -64.993 flat angles C4'-P-C4' energy: -73.750 flat angles P-C4'-P energy: -56.265 tors. eta vs tors. theta energy: -67.861 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1599.054415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.054415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.254415 (E_RNA) where: Base-Base interactions energy: -941.143 where: short stacking energy: -404.734 Base-Backbone interact. energy: -3.322 local terms energy: -409.789052 where: bonds (distance) C4'-P energy: -77.895 bonds (distance) P-C4' energy: -70.599 flat angles C4'-P-C4' energy: -81.355 flat angles P-C4'-P energy: -60.865 tors. eta vs tors. theta energy: -119.075 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1559.097155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.097155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.097155 (E_RNA) where: Base-Base interactions energy: -916.963 where: short stacking energy: -389.945 Base-Backbone interact. energy: -2.814 local terms energy: -396.319720 where: bonds (distance) C4'-P energy: -68.320 bonds (distance) P-C4' energy: -80.365 flat angles C4'-P-C4' energy: -86.539 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -106.148 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1487.636153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.636153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.836153 (E_RNA) where: Base-Base interactions energy: -850.343 where: short stacking energy: -347.260 Base-Backbone interact. energy: -5.209 local terms energy: -387.283835 where: bonds (distance) C4'-P energy: -66.836 bonds (distance) P-C4' energy: -82.650 flat angles C4'-P-C4' energy: -87.126 flat angles P-C4'-P energy: -53.745 tors. eta vs tors. theta energy: -96.926 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1484.995450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.995450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.795450 (E_RNA) where: Base-Base interactions energy: -863.753 where: short stacking energy: -370.225 Base-Backbone interact. energy: -0.884 local terms energy: -379.158377 where: bonds (distance) C4'-P energy: -66.841 bonds (distance) P-C4' energy: -73.466 flat angles C4'-P-C4' energy: -73.366 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -108.764 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1418.252467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.252467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.052467 (E_RNA) where: Base-Base interactions energy: -806.656 where: short stacking energy: -344.950 Base-Backbone interact. energy: 0.964 local terms energy: -371.359812 where: bonds (distance) C4'-P energy: -63.025 bonds (distance) P-C4' energy: -70.561 flat angles C4'-P-C4' energy: -87.409 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -95.422 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1397.815561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.815561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.215561 (E_RNA) where: Base-Base interactions energy: -807.250 where: short stacking energy: -320.837 Base-Backbone interact. energy: -2.701 local terms energy: -350.264785 where: bonds (distance) C4'-P energy: -64.307 bonds (distance) P-C4' energy: -65.940 flat angles C4'-P-C4' energy: -79.841 flat angles P-C4'-P energy: -46.971 tors. eta vs tors. theta energy: -93.205 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1331.683884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.683884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.483884 (E_RNA) where: Base-Base interactions energy: -749.189 where: short stacking energy: -311.486 Base-Backbone interact. energy: -1.373 local terms energy: -348.922283 where: bonds (distance) C4'-P energy: -63.413 bonds (distance) P-C4' energy: -70.768 flat angles C4'-P-C4' energy: -80.607 flat angles P-C4'-P energy: -47.343 tors. eta vs tors. theta energy: -86.791 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1290.647357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.647357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.447357 (E_RNA) where: Base-Base interactions energy: -736.502 where: short stacking energy: -317.913 Base-Backbone interact. energy: 5.620 local terms energy: -318.565550 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -64.642 flat angles C4'-P-C4' energy: -71.924 flat angles P-C4'-P energy: -42.442 tors. eta vs tors. theta energy: -86.606 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1293.374944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.374944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.974944 (E_RNA) where: Base-Base interactions energy: -753.748 where: short stacking energy: -299.656 Base-Backbone interact. energy: -2.614 local terms energy: -297.613141 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -57.419 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -52.448 tors. eta vs tors. theta energy: -82.613 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1240.006875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.006875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.806875 (E_RNA) where: Base-Base interactions energy: -698.637 where: short stacking energy: -290.817 Base-Backbone interact. energy: -0.610 local terms energy: -299.559553 where: bonds (distance) C4'-P energy: -58.375 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -77.660 flat angles P-C4'-P energy: -48.896 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1612.071479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.071479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.071479 (E_RNA) where: Base-Base interactions energy: -954.633 where: short stacking energy: -410.376 Base-Backbone interact. energy: 1.377 local terms energy: -415.816315 where: bonds (distance) C4'-P energy: -64.583 bonds (distance) P-C4' energy: -76.007 flat angles C4'-P-C4' energy: -90.767 flat angles P-C4'-P energy: -63.460 tors. eta vs tors. theta energy: -120.999 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1558.893588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.893588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.893588 (E_RNA) where: Base-Base interactions energy: -901.031 where: short stacking energy: -380.797 Base-Backbone interact. energy: -2.682 local terms energy: -412.180488 where: bonds (distance) C4'-P energy: -70.924 bonds (distance) P-C4' energy: -79.304 flat angles C4'-P-C4' energy: -87.916 flat angles P-C4'-P energy: -63.623 tors. eta vs tors. theta energy: -110.413 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1475.034172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.034172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.034172 (E_RNA) where: Base-Base interactions energy: -840.975 where: short stacking energy: -360.667 Base-Backbone interact. energy: -2.777 local terms energy: -388.281978 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -82.630 flat angles P-C4'-P energy: -54.111 tors. eta vs tors. theta energy: -107.281 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1459.480593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.480593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.480593 (E_RNA) where: Base-Base interactions energy: -851.152 where: short stacking energy: -345.403 Base-Backbone interact. energy: -2.949 local terms energy: -362.379752 where: bonds (distance) C4'-P energy: -67.799 bonds (distance) P-C4' energy: -73.028 flat angles C4'-P-C4' energy: -73.557 flat angles P-C4'-P energy: -51.547 tors. eta vs tors. theta energy: -96.449 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1360.917849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.917849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.317849 (E_RNA) where: Base-Base interactions energy: -751.805 where: short stacking energy: -311.305 Base-Backbone interact. energy: -1.112 local terms energy: -370.400308 where: bonds (distance) C4'-P energy: -62.990 bonds (distance) P-C4' energy: -76.547 flat angles C4'-P-C4' energy: -83.555 flat angles P-C4'-P energy: -54.544 tors. eta vs tors. theta energy: -92.764 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1418.516386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.516386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.716386 (E_RNA) where: Base-Base interactions energy: -807.004 where: short stacking energy: -328.493 Base-Backbone interact. energy: 0.235 local terms energy: -366.947612 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -69.796 flat angles C4'-P-C4' energy: -83.879 flat angles P-C4'-P energy: -50.122 tors. eta vs tors. theta energy: -92.206 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1310.369118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.369118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.769118 (E_RNA) where: Base-Base interactions energy: -737.615 where: short stacking energy: -308.089 Base-Backbone interact. energy: -1.580 local terms energy: -333.573673 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -72.448 flat angles C4'-P-C4' energy: -71.876 flat angles P-C4'-P energy: -56.031 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: -237.600 (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: 111 Temperature: 1.250000 Total energy: -1322.991440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.991440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.591440 (E_RNA) where: Base-Base interactions energy: -745.923 where: short stacking energy: -308.650 Base-Backbone interact. energy: -1.732 local terms energy: -335.936438 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -66.538 flat angles C4'-P-C4' energy: -74.655 flat angles P-C4'-P energy: -55.886 tors. eta vs tors. theta energy: -76.574 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1242.583227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.583227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.383227 (E_RNA) where: Base-Base interactions energy: -711.388 where: short stacking energy: -285.993 Base-Backbone interact. energy: -0.579 local terms energy: -298.415686 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -78.943 flat angles C4'-P-C4' energy: -74.397 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1265.535001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.535001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.535001 (E_RNA) where: Base-Base interactions energy: -694.467 where: short stacking energy: -284.485 Base-Backbone interact. energy: -0.704 local terms energy: -327.363684 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -76.068 flat angles C4'-P-C4' energy: -71.066 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -76.685 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1632.498288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.498288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.498288 (E_RNA) where: Base-Base interactions energy: -948.075 where: short stacking energy: -404.757 Base-Backbone interact. energy: -3.217 local terms energy: -438.206391 where: bonds (distance) C4'-P energy: -78.729 bonds (distance) P-C4' energy: -82.110 flat angles C4'-P-C4' energy: -95.774 flat angles P-C4'-P energy: -58.361 tors. eta vs tors. theta energy: -123.232 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1578.653578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.653578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.653578 (E_RNA) where: Base-Base interactions energy: -922.514 where: short stacking energy: -395.370 Base-Backbone interact. energy: -0.982 local terms energy: -412.158331 where: bonds (distance) C4'-P energy: -72.132 bonds (distance) P-C4' energy: -77.994 flat angles C4'-P-C4' energy: -90.029 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -119.024 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1473.729550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.729550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.929550 (E_RNA) where: Base-Base interactions energy: -833.442 where: short stacking energy: -352.168 Base-Backbone interact. energy: -2.326 local terms energy: -393.161534 where: bonds (distance) C4'-P energy: -84.005 bonds (distance) P-C4' energy: -71.581 flat angles C4'-P-C4' energy: -82.776 flat angles P-C4'-P energy: -56.625 tors. eta vs tors. theta energy: -98.173 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1440.060457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.060457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.260457 (E_RNA) where: Base-Base interactions energy: -813.615 where: short stacking energy: -353.154 Base-Backbone interact. energy: -0.025 local terms energy: -381.620503 where: bonds (distance) C4'-P energy: -74.106 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -74.135 flat angles P-C4'-P energy: -59.637 tors. eta vs tors. theta energy: -102.819 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1433.065360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.065360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.865360 (E_RNA) where: Base-Base interactions energy: -816.330 where: short stacking energy: -336.696 Base-Backbone interact. energy: -3.186 local terms energy: -372.348859 where: bonds (distance) C4'-P energy: -71.063 bonds (distance) P-C4' energy: -78.524 flat angles C4'-P-C4' energy: -83.697 flat angles P-C4'-P energy: -51.998 tors. eta vs tors. theta energy: -87.066 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1353.079578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.079578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.679578 (E_RNA) where: Base-Base interactions energy: -774.159 where: short stacking energy: -331.534 Base-Backbone interact. energy: -1.199 local terms energy: -338.321766 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -80.000 flat angles P-C4'-P energy: -54.150 tors. eta vs tors. theta energy: -88.370 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1295.786773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.786773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.386773 (E_RNA) where: Base-Base interactions energy: -714.090 where: short stacking energy: -306.476 Base-Backbone interact. energy: -1.954 local terms energy: -340.342223 where: bonds (distance) C4'-P energy: -72.040 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -53.823 tors. eta vs tors. theta energy: -75.055 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1294.022861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.022861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.422861 (E_RNA) where: Base-Base interactions energy: -731.850 where: short stacking energy: -310.311 Base-Backbone interact. energy: -1.110 local terms energy: -323.463122 where: bonds (distance) C4'-P energy: -68.819 bonds (distance) P-C4' energy: -59.168 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -49.240 tors. eta vs tors. theta energy: -81.952 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1296.039575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.039575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.639575 (E_RNA) where: Base-Base interactions energy: -724.358 where: short stacking energy: -300.529 Base-Backbone interact. energy: 0.809 local terms energy: -333.090008 where: bonds (distance) C4'-P energy: -68.743 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -74.704 flat angles P-C4'-P energy: -45.665 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1229.344555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.344555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.544555 (E_RNA) where: Base-Base interactions energy: -690.356 where: short stacking energy: -271.966 Base-Backbone interact. energy: -0.960 local terms energy: -302.228431 where: bonds (distance) C4'-P energy: -57.673 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -69.534 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1606.905465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.905465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.105465 (E_RNA) where: Base-Base interactions energy: -934.919 where: short stacking energy: -399.517 Base-Backbone interact. energy: -1.217 local terms energy: -425.969272 where: bonds (distance) C4'-P energy: -78.403 bonds (distance) P-C4' energy: -79.858 flat angles C4'-P-C4' energy: -80.742 flat angles P-C4'-P energy: -61.367 tors. eta vs tors. theta energy: -125.600 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1548.168976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.168976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.968976 (E_RNA) where: Base-Base interactions energy: -899.205 where: short stacking energy: -378.746 Base-Backbone interact. energy: 1.491 local terms energy: -409.254772 where: bonds (distance) C4'-P energy: -77.598 bonds (distance) P-C4' energy: -73.783 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -59.924 tors. eta vs tors. theta energy: -115.712 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1485.168089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.168089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.968089 (E_RNA) where: Base-Base interactions energy: -841.876 where: short stacking energy: -361.272 Base-Backbone interact. energy: -3.667 local terms energy: -398.424800 where: bonds (distance) C4'-P energy: -77.797 bonds (distance) P-C4' energy: -71.796 flat angles C4'-P-C4' energy: -69.587 flat angles P-C4'-P energy: -71.102 tors. eta vs tors. theta energy: -108.143 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1449.346458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.346458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.346458 (E_RNA) where: Base-Base interactions energy: -837.479 where: short stacking energy: -357.172 Base-Backbone interact. energy: -1.347 local terms energy: -367.520338 where: bonds (distance) C4'-P energy: -74.061 bonds (distance) P-C4' energy: -67.505 flat angles C4'-P-C4' energy: -77.295 flat angles P-C4'-P energy: -53.801 tors. eta vs tors. theta energy: -94.859 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1433.277932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.277932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.477932 (E_RNA) where: Base-Base interactions energy: -825.117 where: short stacking energy: -355.367 Base-Backbone interact. energy: -2.263 local terms energy: -361.097611 where: bonds (distance) C4'-P energy: -61.562 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -80.178 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -99.833 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1356.268019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.268019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.868019 (E_RNA) where: Base-Base interactions energy: -772.707 where: short stacking energy: -332.165 Base-Backbone interact. energy: -3.339 local terms energy: -340.821675 where: bonds (distance) C4'-P energy: -62.074 bonds (distance) P-C4' energy: -70.131 flat angles C4'-P-C4' energy: -76.361 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -85.102 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1320.629113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.629113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.429113 (E_RNA) where: Base-Base interactions energy: -748.326 where: short stacking energy: -317.185 Base-Backbone interact. energy: -0.646 local terms energy: -330.457297 where: bonds (distance) C4'-P energy: -68.073 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -74.683 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -87.834 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1321.298024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.298024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.898024 (E_RNA) where: Base-Base interactions energy: -733.685 where: short stacking energy: -307.437 Base-Backbone interact. energy: -1.096 local terms energy: -347.116971 where: bonds (distance) C4'-P energy: -69.785 bonds (distance) P-C4' energy: -76.902 flat angles C4'-P-C4' energy: -80.909 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -79.218 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1263.062140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.062140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.062140 (E_RNA) where: Base-Base interactions energy: -695.302 where: short stacking energy: -277.830 Base-Backbone interact. energy: -1.736 local terms energy: -323.024335 where: bonds (distance) C4'-P energy: -70.243 bonds (distance) P-C4' energy: -69.137 flat angles C4'-P-C4' energy: -73.062 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1235.999179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.999179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.999179 (E_RNA) where: Base-Base interactions energy: -692.132 where: short stacking energy: -286.415 Base-Backbone interact. energy: -1.277 local terms energy: -308.590196 where: bonds (distance) C4'-P energy: -72.255 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -39.768 tors. eta vs tors. theta energy: -73.174 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1606.906817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.906817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.706817 (E_RNA) where: Base-Base interactions energy: -938.127 where: short stacking energy: -394.594 Base-Backbone interact. energy: -4.159 local terms energy: -423.421578 where: bonds (distance) C4'-P energy: -75.321 bonds (distance) P-C4' energy: -80.024 flat angles C4'-P-C4' energy: -83.127 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -118.076 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1560.969762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.969762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.169762 (E_RNA) where: Base-Base interactions energy: -915.210 where: short stacking energy: -401.328 Base-Backbone interact. energy: -1.768 local terms energy: -399.191753 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -70.836 flat angles C4'-P-C4' energy: -84.582 flat angles P-C4'-P energy: -64.633 tors. eta vs tors. theta energy: -108.775 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1470.779365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.779365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.779365 (E_RNA) where: Base-Base interactions energy: -841.818 where: short stacking energy: -357.231 Base-Backbone interact. energy: -2.702 local terms energy: -383.258775 where: bonds (distance) C4'-P energy: -77.828 bonds (distance) P-C4' energy: -74.232 flat angles C4'-P-C4' energy: -69.767 flat angles P-C4'-P energy: -53.873 tors. eta vs tors. theta energy: -107.559 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1417.091077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.091077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.091077 (E_RNA) where: Base-Base interactions energy: -803.212 where: short stacking energy: -347.490 Base-Backbone interact. energy: -1.916 local terms energy: -368.963235 where: bonds (distance) C4'-P energy: -77.113 bonds (distance) P-C4' energy: -75.962 flat angles C4'-P-C4' energy: -78.112 flat angles P-C4'-P energy: -45.832 tors. eta vs tors. theta energy: -91.946 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1413.857988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.857988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.257988 (E_RNA) where: Base-Base interactions energy: -808.262 where: short stacking energy: -333.592 Base-Backbone interact. energy: -1.055 local terms energy: -366.940582 where: bonds (distance) C4'-P energy: -72.338 bonds (distance) P-C4' energy: -73.310 flat angles C4'-P-C4' energy: -67.940 flat angles P-C4'-P energy: -56.406 tors. eta vs tors. theta energy: -96.946 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1378.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.238280 (E_RNA) where: Base-Base interactions energy: -794.333 where: short stacking energy: -327.828 Base-Backbone interact. energy: -0.031 local terms energy: -342.874066 where: bonds (distance) C4'-P energy: -65.013 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -75.718 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -88.393 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1314.890645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.890645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.890645 (E_RNA) where: Base-Base interactions energy: -739.662 where: short stacking energy: -293.373 Base-Backbone interact. energy: -0.668 local terms energy: -331.560042 where: bonds (distance) C4'-P energy: -75.593 bonds (distance) P-C4' energy: -64.130 flat angles C4'-P-C4' energy: -79.704 flat angles P-C4'-P energy: -43.158 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1295.578351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.578351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.378351 (E_RNA) where: Base-Base interactions energy: -719.979 where: short stacking energy: -286.973 Base-Backbone interact. energy: -2.952 local terms energy: -331.447939 where: bonds (distance) C4'-P energy: -68.997 bonds (distance) P-C4' energy: -67.889 flat angles C4'-P-C4' energy: -70.531 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -82.320 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1279.640729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.640729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.440729 (E_RNA) where: Base-Base interactions energy: -719.750 where: short stacking energy: -288.442 Base-Backbone interact. energy: 0.138 local terms energy: -318.828943 where: bonds (distance) C4'-P energy: -65.491 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -71.789 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -76.603 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1236.261228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.261228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.661228 (E_RNA) where: Base-Base interactions energy: -694.837 where: short stacking energy: -273.257 Base-Backbone interact. energy: -1.573 local terms energy: -311.251895 where: bonds (distance) C4'-P energy: -58.400 bonds (distance) P-C4' energy: -68.203 flat angles C4'-P-C4' energy: -73.349 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -69.436 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1584.766122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.766122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.766122 (E_RNA) where: Base-Base interactions energy: -922.256 where: short stacking energy: -396.394 Base-Backbone interact. energy: -5.182 local terms energy: -414.327444 where: bonds (distance) C4'-P energy: -71.278 bonds (distance) P-C4' energy: -85.431 flat angles C4'-P-C4' energy: -89.141 flat angles P-C4'-P energy: -55.312 tors. eta vs tors. theta energy: -113.165 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1549.624446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.624446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.424446 (E_RNA) where: Base-Base interactions energy: -909.744 where: short stacking energy: -386.787 Base-Backbone interact. energy: -3.188 local terms energy: -395.492077 where: bonds (distance) C4'-P energy: -78.782 bonds (distance) P-C4' energy: -78.217 flat angles C4'-P-C4' energy: -81.442 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -101.624 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1447.736566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.736566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.936566 (E_RNA) where: Base-Base interactions energy: -822.516 where: short stacking energy: -366.883 Base-Backbone interact. energy: -1.934 local terms energy: -378.487312 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -81.767 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -107.277 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1476.212673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.212673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.212673 (E_RNA) where: Base-Base interactions energy: -865.580 where: short stacking energy: -357.331 Base-Backbone interact. energy: -0.223 local terms energy: -367.410030 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -79.917 flat angles C4'-P-C4' energy: -71.480 flat angles P-C4'-P energy: -53.436 tors. eta vs tors. theta energy: -104.856 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1420.973466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.973466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.973466 (E_RNA) where: Base-Base interactions energy: -822.835 where: short stacking energy: -340.711 Base-Backbone interact. energy: 1.271 local terms energy: -356.409428 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -74.912 flat angles C4'-P-C4' energy: -80.823 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -87.437 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1380.201775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.201775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.201775 (E_RNA) where: Base-Base interactions energy: -782.652 where: short stacking energy: -329.418 Base-Backbone interact. energy: 0.530 local terms energy: -355.079743 where: bonds (distance) C4'-P energy: -67.701 bonds (distance) P-C4' energy: -71.149 flat angles C4'-P-C4' energy: -74.908 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -88.463 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1358.652792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.652792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.452792 (E_RNA) where: Base-Base interactions energy: -777.729 where: short stacking energy: -330.062 Base-Backbone interact. energy: -0.629 local terms energy: -339.094719 where: bonds (distance) C4'-P energy: -61.410 bonds (distance) P-C4' energy: -61.595 flat angles C4'-P-C4' energy: -77.907 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -91.099 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1342.535776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.535776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.735776 (E_RNA) where: Base-Base interactions energy: -763.706 where: short stacking energy: -317.894 Base-Backbone interact. energy: -1.671 local terms energy: -341.358256 where: bonds (distance) C4'-P energy: -70.904 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -85.772 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1241.833536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.433536 (E_RNA) where: Base-Base interactions energy: -688.012 where: short stacking energy: -281.530 Base-Backbone interact. energy: -0.977 local terms energy: -313.444646 where: bonds (distance) C4'-P energy: -64.293 bonds (distance) P-C4' energy: -70.902 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -47.669 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1222.809876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.809876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.009876 (E_RNA) where: Base-Base interactions energy: -695.849 where: short stacking energy: -272.482 Base-Backbone interact. energy: 0.836 local terms energy: -291.996751 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -70.122 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -67.852 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1584.912538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.912538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.712538 (E_RNA) where: Base-Base interactions energy: -942.634 where: short stacking energy: -402.424 Base-Backbone interact. energy: -3.444 local terms energy: -397.635260 where: bonds (distance) C4'-P energy: -77.317 bonds (distance) P-C4' energy: -70.693 flat angles C4'-P-C4' energy: -89.516 flat angles P-C4'-P energy: -46.060 tors. eta vs tors. theta energy: -114.048 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1589.743246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.743246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.943246 (E_RNA) where: Base-Base interactions energy: -930.142 where: short stacking energy: -393.121 Base-Backbone interact. energy: -5.648 local terms energy: -409.152829 where: bonds (distance) C4'-P energy: -79.110 bonds (distance) P-C4' energy: -70.840 flat angles C4'-P-C4' energy: -82.924 flat angles P-C4'-P energy: -60.725 tors. eta vs tors. theta energy: -115.554 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1480.153859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.153859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.153859 (E_RNA) where: Base-Base interactions energy: -863.075 where: short stacking energy: -365.174 Base-Backbone interact. energy: -3.577 local terms energy: -370.501772 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -70.993 flat angles C4'-P-C4' energy: -79.805 flat angles P-C4'-P energy: -51.412 tors. eta vs tors. theta energy: -101.722 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1429.069877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.069877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.869877 (E_RNA) where: Base-Base interactions energy: -812.749 where: short stacking energy: -350.703 Base-Backbone interact. energy: -4.412 local terms energy: -370.708248 where: bonds (distance) C4'-P energy: -67.575 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -80.738 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -105.894 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1396.022703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.022703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.222703 (E_RNA) where: Base-Base interactions energy: -780.865 where: short stacking energy: -334.855 Base-Backbone interact. energy: -2.297 local terms energy: -368.060518 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -79.277 flat angles P-C4'-P energy: -54.233 tors. eta vs tors. theta energy: -102.199 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1400.940352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.940352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.540352 (E_RNA) where: Base-Base interactions energy: -800.201 where: short stacking energy: -324.244 Base-Backbone interact. energy: 1.504 local terms energy: -362.843186 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -78.824 flat angles C4'-P-C4' energy: -78.020 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -86.649 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1311.149657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.149657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.349657 (E_RNA) where: Base-Base interactions energy: -745.219 where: short stacking energy: -305.927 Base-Backbone interact. energy: -0.778 local terms energy: -320.352678 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -80.887 flat angles P-C4'-P energy: -45.236 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1301.401978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.401978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.601978 (E_RNA) where: Base-Base interactions energy: -736.670 where: short stacking energy: -307.944 Base-Backbone interact. energy: 0.330 local terms energy: -320.262261 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -77.985 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -78.322 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1253.428467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.428467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.628467 (E_RNA) where: Base-Base interactions energy: -707.618 where: short stacking energy: -281.175 Base-Backbone interact. energy: -2.807 local terms energy: -307.202611 where: bonds (distance) C4'-P energy: -57.869 bonds (distance) P-C4' energy: -64.495 flat angles C4'-P-C4' energy: -75.504 flat angles P-C4'-P energy: -42.372 tors. eta vs tors. theta energy: -66.963 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1228.103725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.103725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.903725 (E_RNA) where: Base-Base interactions energy: -703.596 where: short stacking energy: -280.046 Base-Backbone interact. energy: 0.165 local terms energy: -292.472635 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -69.625 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -68.566 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1558.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.924992 (E_RNA) where: Base-Base interactions energy: -909.877 where: short stacking energy: -392.399 Base-Backbone interact. energy: -1.582 local terms energy: -402.465828 where: bonds (distance) C4'-P energy: -70.635 bonds (distance) P-C4' energy: -78.171 flat angles C4'-P-C4' energy: -89.716 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -106.677 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1567.479742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.479742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.079742 (E_RNA) where: Base-Base interactions energy: -919.727 where: short stacking energy: -382.041 Base-Backbone interact. energy: -3.198 local terms energy: -405.154881 where: bonds (distance) C4'-P energy: -80.657 bonds (distance) P-C4' energy: -73.217 flat angles C4'-P-C4' energy: -79.034 flat angles P-C4'-P energy: -61.800 tors. eta vs tors. theta energy: -110.446 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1477.091332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.091332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.291332 (E_RNA) where: Base-Base interactions energy: -861.705 where: short stacking energy: -355.022 Base-Backbone interact. energy: -2.258 local terms energy: -368.327770 where: bonds (distance) C4'-P energy: -80.478 bonds (distance) P-C4' energy: -69.880 flat angles C4'-P-C4' energy: -78.483 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -93.075 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1440.624285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.624285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.424285 (E_RNA) where: Base-Base interactions energy: -828.686 where: short stacking energy: -371.213 Base-Backbone interact. energy: -1.958 local terms energy: -368.780342 where: bonds (distance) C4'-P energy: -60.493 bonds (distance) P-C4' energy: -76.997 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -55.350 tors. eta vs tors. theta energy: -100.716 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1395.642871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.642871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.642871 (E_RNA) where: Base-Base interactions energy: -802.039 where: short stacking energy: -332.483 Base-Backbone interact. energy: -2.598 local terms energy: -348.006228 where: bonds (distance) C4'-P energy: -62.667 bonds (distance) P-C4' energy: -64.305 flat angles C4'-P-C4' energy: -77.132 flat angles P-C4'-P energy: -54.002 tors. eta vs tors. theta energy: -89.899 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1380.230405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.230405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.230405 (E_RNA) where: Base-Base interactions energy: -789.286 where: short stacking energy: -327.168 Base-Backbone interact. energy: 1.939 local terms energy: -349.882976 where: bonds (distance) C4'-P energy: -74.110 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -71.670 flat angles P-C4'-P energy: -52.238 tors. eta vs tors. theta energy: -86.403 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1330.134677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.134677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.734677 (E_RNA) where: Base-Base interactions energy: -754.978 where: short stacking energy: -309.158 Base-Backbone interact. energy: -0.715 local terms energy: -335.041504 where: bonds (distance) C4'-P energy: -60.916 bonds (distance) P-C4' energy: -79.656 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1321.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.954671 (E_RNA) where: Base-Base interactions energy: -751.677 where: short stacking energy: -304.515 Base-Backbone interact. energy: -3.483 local terms energy: -324.794863 where: bonds (distance) C4'-P energy: -71.767 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -44.309 tors. eta vs tors. theta energy: -78.288 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1266.600216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.600216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.600216 (E_RNA) where: Base-Base interactions energy: -705.803 where: short stacking energy: -278.824 Base-Backbone interact. energy: -1.601 local terms energy: -316.196739 where: bonds (distance) C4'-P energy: -60.959 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -71.500 flat angles P-C4'-P energy: -48.272 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: -243.000 (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: 117 Temperature: 1.350000 Total energy: -1239.752477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.752477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.152477 (E_RNA) where: Base-Base interactions energy: -702.105 where: short stacking energy: -288.562 Base-Backbone interact. energy: -2.684 local terms energy: -297.363833 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -65.465 flat angles C4'-P-C4' energy: -67.049 flat angles P-C4'-P energy: -34.994 tors. eta vs tors. theta energy: -81.454 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1593.032921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.032921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.432921 (E_RNA) where: Base-Base interactions energy: -919.773 where: short stacking energy: -398.587 Base-Backbone interact. energy: -5.129 local terms energy: -430.530903 where: bonds (distance) C4'-P energy: -73.237 bonds (distance) P-C4' energy: -75.110 flat angles C4'-P-C4' energy: -92.580 flat angles P-C4'-P energy: -66.829 tors. eta vs tors. theta energy: -122.775 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1526.289867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.289867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.289867 (E_RNA) where: Base-Base interactions energy: -885.463 where: short stacking energy: -382.430 Base-Backbone interact. energy: -4.966 local terms energy: -392.861592 where: bonds (distance) C4'-P energy: -72.446 bonds (distance) P-C4' energy: -66.312 flat angles C4'-P-C4' energy: -85.039 flat angles P-C4'-P energy: -66.724 tors. eta vs tors. theta energy: -102.341 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -1482.958129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.958129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.358129 (E_RNA) where: Base-Base interactions energy: -847.668 where: short stacking energy: -349.820 Base-Backbone interact. energy: 0.102 local terms energy: -397.792070 where: bonds (distance) C4'-P energy: -76.871 bonds (distance) P-C4' energy: -77.204 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -64.796 tors. eta vs tors. theta energy: -97.512 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1432.347870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.947870 (E_RNA) where: Base-Base interactions energy: -819.003 where: short stacking energy: -357.066 Base-Backbone interact. energy: -0.911 local terms energy: -373.033330 where: bonds (distance) C4'-P energy: -78.402 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -93.420 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1402.059126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.059126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.859126 (E_RNA) where: Base-Base interactions energy: -808.177 where: short stacking energy: -337.328 Base-Backbone interact. energy: -2.584 local terms energy: -350.098810 where: bonds (distance) C4'-P energy: -59.056 bonds (distance) P-C4' energy: -66.864 flat angles C4'-P-C4' energy: -79.967 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -98.716 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1392.772679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.772679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.972679 (E_RNA) where: Base-Base interactions energy: -805.602 where: short stacking energy: -344.450 Base-Backbone interact. energy: -1.254 local terms energy: -359.116828 where: bonds (distance) C4'-P energy: -62.043 bonds (distance) P-C4' energy: -76.351 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -56.107 tors. eta vs tors. theta energy: -98.847 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1359.325123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.325123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.125123 (E_RNA) where: Base-Base interactions energy: -791.270 where: short stacking energy: -347.692 Base-Backbone interact. energy: 2.541 local terms energy: -329.396136 where: bonds (distance) C4'-P energy: -68.559 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -71.659 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -95.302 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1308.838840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.838840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.438840 (E_RNA) where: Base-Base interactions energy: -743.254 where: short stacking energy: -320.304 Base-Backbone interact. energy: -0.778 local terms energy: -325.407466 where: bonds (distance) C4'-P energy: -56.763 bonds (distance) P-C4' energy: -64.615 flat angles C4'-P-C4' energy: -66.341 flat angles P-C4'-P energy: -50.787 tors. eta vs tors. theta energy: -86.901 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1293.913268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.913268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.713268 (E_RNA) where: Base-Base interactions energy: -724.933 where: short stacking energy: -315.227 Base-Backbone interact. energy: -3.512 local terms energy: -324.268629 where: bonds (distance) C4'-P energy: -72.227 bonds (distance) P-C4' energy: -62.256 flat angles C4'-P-C4' energy: -74.845 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -79.966 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1236.084869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.084869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.284869 (E_RNA) where: Base-Base interactions energy: -724.443 where: short stacking energy: -277.436 Base-Backbone interact. energy: 1.548 local terms energy: -268.389121 where: bonds (distance) C4'-P energy: -59.296 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1603.293556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.293556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.093556 (E_RNA) where: Base-Base interactions energy: -929.041 where: short stacking energy: -398.319 Base-Backbone interact. energy: -4.206 local terms energy: -428.846848 where: bonds (distance) C4'-P energy: -72.957 bonds (distance) P-C4' energy: -76.949 flat angles C4'-P-C4' energy: -88.614 flat angles P-C4'-P energy: -65.076 tors. eta vs tors. theta energy: -125.251 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1562.010215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.010215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.810215 (E_RNA) where: Base-Base interactions energy: -918.707 where: short stacking energy: -399.727 Base-Backbone interact. energy: -1.289 local terms energy: -400.814231 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -56.852 tors. eta vs tors. theta energy: -112.581 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1512.739894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.739894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.339894 (E_RNA) where: Base-Base interactions energy: -867.666 where: short stacking energy: -372.675 Base-Backbone interact. energy: -0.617 local terms energy: -405.057567 where: bonds (distance) C4'-P energy: -73.260 bonds (distance) P-C4' energy: -87.379 flat angles C4'-P-C4' energy: -86.993 flat angles P-C4'-P energy: -55.916 tors. eta vs tors. theta energy: -101.510 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1420.813152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.813152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.613152 (E_RNA) where: Base-Base interactions energy: -808.621 where: short stacking energy: -366.519 Base-Backbone interact. energy: -2.774 local terms energy: -368.218901 where: bonds (distance) C4'-P energy: -63.996 bonds (distance) P-C4' energy: -77.662 flat angles C4'-P-C4' energy: -82.860 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -97.234 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1403.566826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.566826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.566826 (E_RNA) where: Base-Base interactions energy: -781.056 where: short stacking energy: -321.834 Base-Backbone interact. energy: -1.876 local terms energy: -377.634906 where: bonds (distance) C4'-P energy: -79.393 bonds (distance) P-C4' energy: -70.152 flat angles C4'-P-C4' energy: -75.582 flat angles P-C4'-P energy: -54.505 tors. eta vs tors. theta energy: -98.003 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1377.205857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.205857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.005857 (E_RNA) where: Base-Base interactions energy: -786.857 where: short stacking energy: -341.704 Base-Backbone interact. energy: -1.264 local terms energy: -347.884459 where: bonds (distance) C4'-P energy: -68.664 bonds (distance) P-C4' energy: -61.355 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -101.739 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1326.252791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.252791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.452791 (E_RNA) where: Base-Base interactions energy: -737.824 where: short stacking energy: -305.845 Base-Backbone interact. energy: -0.881 local terms energy: -351.747608 where: bonds (distance) C4'-P energy: -72.818 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -86.427 flat angles P-C4'-P energy: -48.230 tors. eta vs tors. theta energy: -80.680 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1269.288937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.288937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.888937 (E_RNA) where: Base-Base interactions energy: -703.645 where: short stacking energy: -292.411 Base-Backbone interact. energy: 0.058 local terms energy: -326.302693 where: bonds (distance) C4'-P energy: -67.171 bonds (distance) P-C4' energy: -72.609 flat angles C4'-P-C4' energy: -68.787 flat angles P-C4'-P energy: -50.225 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1320.963695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.963695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.963695 (E_RNA) where: Base-Base interactions energy: -749.058 where: short stacking energy: -303.096 Base-Backbone interact. energy: -0.041 local terms energy: -337.864826 where: bonds (distance) C4'-P energy: -56.247 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -80.421 flat angles P-C4'-P energy: -49.753 tors. eta vs tors. theta energy: -96.754 Dist. restrs. and SS energy: -234.000 (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: 119 Temperature: 1.350000 Total energy: -1251.226858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.226858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.226858 (E_RNA) where: Base-Base interactions energy: -708.402 where: short stacking energy: -297.218 Base-Backbone interact. energy: -0.453 local terms energy: -308.372149 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -62.222 flat angles C4'-P-C4' energy: -71.053 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -84.078 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1621.989299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.989299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.189299 (E_RNA) where: Base-Base interactions energy: -943.231 where: short stacking energy: -406.689 Base-Backbone interact. energy: -3.529 local terms energy: -430.429578 where: bonds (distance) C4'-P energy: -78.820 bonds (distance) P-C4' energy: -81.938 flat angles C4'-P-C4' energy: -86.709 flat angles P-C4'-P energy: -59.455 tors. eta vs tors. theta energy: -123.507 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1564.136026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.136026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.136026 (E_RNA) where: Base-Base interactions energy: -913.416 where: short stacking energy: -409.189 Base-Backbone interact. energy: 0.020 local terms energy: -407.739172 where: bonds (distance) C4'-P energy: -73.782 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -88.077 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -118.334 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1494.712697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.712697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.512697 (E_RNA) where: Base-Base interactions energy: -867.145 where: short stacking energy: -362.355 Base-Backbone interact. energy: -0.319 local terms energy: -386.048810 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -78.066 flat angles C4'-P-C4' energy: -84.377 flat angles P-C4'-P energy: -59.022 tors. eta vs tors. theta energy: -98.046 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1423.247336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.247336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.247336 (E_RNA) where: Base-Base interactions energy: -800.373 where: short stacking energy: -340.297 Base-Backbone interact. energy: -1.550 local terms energy: -378.324496 where: bonds (distance) C4'-P energy: -66.704 bonds (distance) P-C4' energy: -70.529 flat angles C4'-P-C4' energy: -89.159 flat angles P-C4'-P energy: -57.816 tors. eta vs tors. theta energy: -94.117 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1419.414082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.414082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.014082 (E_RNA) where: Base-Base interactions energy: -808.298 where: short stacking energy: -358.581 Base-Backbone interact. energy: -3.200 local terms energy: -368.516546 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -92.812 flat angles P-C4'-P energy: -54.585 tors. eta vs tors. theta energy: -93.071 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1351.851828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.851828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.851828 (E_RNA) where: Base-Base interactions energy: -770.101 where: short stacking energy: -324.573 Base-Backbone interact. energy: -1.199 local terms energy: -337.551973 where: bonds (distance) C4'-P energy: -63.582 bonds (distance) P-C4' energy: -64.245 flat angles C4'-P-C4' energy: -80.739 flat angles P-C4'-P energy: -41.501 tors. eta vs tors. theta energy: -87.486 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1332.835318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.835318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.635318 (E_RNA) where: Base-Base interactions energy: -748.082 where: short stacking energy: -317.044 Base-Backbone interact. energy: 0.492 local terms energy: -344.044787 where: bonds (distance) C4'-P energy: -77.355 bonds (distance) P-C4' energy: -71.290 flat angles C4'-P-C4' energy: -69.662 flat angles P-C4'-P energy: -44.065 tors. eta vs tors. theta energy: -81.672 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1270.156740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.156740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.556740 (E_RNA) where: Base-Base interactions energy: -708.579 where: short stacking energy: -293.368 Base-Backbone interact. energy: -0.636 local terms energy: -323.341802 where: bonds (distance) C4'-P energy: -60.870 bonds (distance) P-C4' energy: -64.676 flat angles C4'-P-C4' energy: -72.220 flat angles P-C4'-P energy: -47.414 tors. eta vs tors. theta energy: -78.161 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1312.124320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.124320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.524320 (E_RNA) where: Base-Base interactions energy: -728.342 where: short stacking energy: -283.328 Base-Backbone interact. energy: -0.188 local terms energy: -345.994671 where: bonds (distance) C4'-P energy: -57.132 bonds (distance) P-C4' energy: -72.195 flat angles C4'-P-C4' energy: -82.694 flat angles P-C4'-P energy: -54.060 tors. eta vs tors. theta energy: -79.914 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1230.344463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.344463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.944463 (E_RNA) where: Base-Base interactions energy: -702.430 where: short stacking energy: -287.365 Base-Backbone interact. energy: -2.969 local terms energy: -285.545233 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -71.381 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1622.730177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.730177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.930177 (E_RNA) where: Base-Base interactions energy: -935.764 where: short stacking energy: -410.120 Base-Backbone interact. energy: -3.305 local terms energy: -438.861323 where: bonds (distance) C4'-P energy: -69.352 bonds (distance) P-C4' energy: -82.301 flat angles C4'-P-C4' energy: -90.550 flat angles P-C4'-P energy: -73.207 tors. eta vs tors. theta energy: -123.451 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1570.496601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.496601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.496601 (E_RNA) where: Base-Base interactions energy: -918.573 where: short stacking energy: -389.950 Base-Backbone interact. energy: -2.134 local terms energy: -406.789514 where: bonds (distance) C4'-P energy: -79.415 bonds (distance) P-C4' energy: -73.779 flat angles C4'-P-C4' energy: -85.822 flat angles P-C4'-P energy: -55.014 tors. eta vs tors. theta energy: -112.758 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1532.851217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.851217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.051217 (E_RNA) where: Base-Base interactions energy: -884.769 where: short stacking energy: -369.021 Base-Backbone interact. energy: 1.160 local terms energy: -404.441863 where: bonds (distance) C4'-P energy: -78.700 bonds (distance) P-C4' energy: -82.544 flat angles C4'-P-C4' energy: -82.619 flat angles P-C4'-P energy: -58.306 tors. eta vs tors. theta energy: -102.273 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1415.590716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.590716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.390716 (E_RNA) where: Base-Base interactions energy: -813.016 where: short stacking energy: -350.606 Base-Backbone interact. energy: -0.844 local terms energy: -360.530922 where: bonds (distance) C4'-P energy: -66.389 bonds (distance) P-C4' energy: -64.203 flat angles C4'-P-C4' energy: -90.015 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -88.795 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1406.368234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.368234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.368234 (E_RNA) where: Base-Base interactions energy: -799.329 where: short stacking energy: -338.508 Base-Backbone interact. energy: -3.993 local terms energy: -360.046276 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -82.341 flat angles P-C4'-P energy: -52.221 tors. eta vs tors. theta energy: -101.104 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1379.764999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.764999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.764999 (E_RNA) where: Base-Base interactions energy: -787.536 where: short stacking energy: -338.392 Base-Backbone interact. energy: -0.898 local terms energy: -348.331373 where: bonds (distance) C4'-P energy: -68.923 bonds (distance) P-C4' energy: -61.105 flat angles C4'-P-C4' energy: -76.223 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -102.029 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1320.359298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.359298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.759298 (E_RNA) where: Base-Base interactions energy: -739.408 where: short stacking energy: -304.170 Base-Backbone interact. energy: -2.443 local terms energy: -340.908443 where: bonds (distance) C4'-P energy: -61.520 bonds (distance) P-C4' energy: -79.088 flat angles C4'-P-C4' energy: -76.109 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -76.941 Dist. restrs. and SS energy: -237.600 (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: 121 Temperature: 1.250000 Total energy: -1298.958463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.958463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.558463 (E_RNA) where: Base-Base interactions energy: -712.912 where: short stacking energy: -296.074 Base-Backbone interact. energy: -3.282 local terms energy: -343.364398 where: bonds (distance) C4'-P energy: -74.571 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -75.522 flat angles P-C4'-P energy: -45.294 tors. eta vs tors. theta energy: -77.334 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1262.968775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.968775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.768775 (E_RNA) where: Base-Base interactions energy: -714.685 where: short stacking energy: -292.399 Base-Backbone interact. energy: -0.008 local terms energy: -307.075951 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -74.573 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1245.163557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.163557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.963557 (E_RNA) where: Base-Base interactions energy: -704.239 where: short stacking energy: -294.466 Base-Backbone interact. energy: -0.647 local terms energy: -308.077930 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -57.539 flat angles C4'-P-C4' energy: -73.269 flat angles P-C4'-P energy: -42.269 tors. eta vs tors. theta energy: -79.638 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1606.521237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.521237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.721237 (E_RNA) where: Base-Base interactions energy: -929.010 where: short stacking energy: -401.744 Base-Backbone interact. energy: -3.788 local terms energy: -428.923954 where: bonds (distance) C4'-P energy: -75.371 bonds (distance) P-C4' energy: -82.786 flat angles C4'-P-C4' energy: -87.210 flat angles P-C4'-P energy: -65.045 tors. eta vs tors. theta energy: -118.513 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1580.081354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.081354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.881354 (E_RNA) where: Base-Base interactions energy: -921.268 where: short stacking energy: -406.108 Base-Backbone interact. energy: -2.369 local terms energy: -415.244714 where: bonds (distance) C4'-P energy: -82.354 bonds (distance) P-C4' energy: -81.140 flat angles C4'-P-C4' energy: -81.754 flat angles P-C4'-P energy: -54.246 tors. eta vs tors. theta energy: -115.750 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1494.964288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.964288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.764288 (E_RNA) where: Base-Base interactions energy: -856.791 where: short stacking energy: -347.324 Base-Backbone interact. energy: -2.502 local terms energy: -394.470739 where: bonds (distance) C4'-P energy: -83.784 bonds (distance) P-C4' energy: -67.891 flat angles C4'-P-C4' energy: -76.968 flat angles P-C4'-P energy: -64.588 tors. eta vs tors. theta energy: -101.239 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1436.756398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.756398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.156398 (E_RNA) where: Base-Base interactions energy: -812.098 where: short stacking energy: -343.656 Base-Backbone interact. energy: 1.252 local terms energy: -388.310315 where: bonds (distance) C4'-P energy: -61.958 bonds (distance) P-C4' energy: -82.522 flat angles C4'-P-C4' energy: -90.563 flat angles P-C4'-P energy: -53.235 tors. eta vs tors. theta energy: -100.031 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1410.441541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.441541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.841541 (E_RNA) where: Base-Base interactions energy: -830.075 where: short stacking energy: -351.552 Base-Backbone interact. energy: -3.013 local terms energy: -339.753615 where: bonds (distance) C4'-P energy: -66.789 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -78.504 flat angles P-C4'-P energy: -47.138 tors. eta vs tors. theta energy: -93.838 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1384.494665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.494665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.494665 (E_RNA) where: Base-Base interactions energy: -799.129 where: short stacking energy: -342.081 Base-Backbone interact. energy: -2.206 local terms energy: -349.160257 where: bonds (distance) C4'-P energy: -58.122 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -99.434 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1344.282773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.282773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.682773 (E_RNA) where: Base-Base interactions energy: -773.166 where: short stacking energy: -337.217 Base-Backbone interact. energy: -1.855 local terms energy: -331.661296 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -61.831 flat angles C4'-P-C4' energy: -77.336 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -88.874 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1303.905383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.905383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.905383 (E_RNA) where: Base-Base interactions energy: -710.222 where: short stacking energy: -297.541 Base-Backbone interact. energy: -0.113 local terms energy: -350.569954 where: bonds (distance) C4'-P energy: -68.737 bonds (distance) P-C4' energy: -74.395 flat angles C4'-P-C4' energy: -74.694 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -85.422 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1264.954278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.954278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.554278 (E_RNA) where: Base-Base interactions energy: -717.130 where: short stacking energy: -280.935 Base-Backbone interact. energy: -1.456 local terms energy: -306.968999 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -56.453 flat angles C4'-P-C4' energy: -65.447 flat angles P-C4'-P energy: -58.653 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1226.777832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.777832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.177832 (E_RNA) where: Base-Base interactions energy: -680.822 where: short stacking energy: -275.333 Base-Backbone interact. energy: -1.127 local terms energy: -307.228502 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -62.487 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -79.161 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1606.422908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.422908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.822908 (E_RNA) where: Base-Base interactions energy: -936.439 where: short stacking energy: -396.228 Base-Backbone interact. energy: -4.492 local terms energy: -427.892475 where: bonds (distance) C4'-P energy: -77.208 bonds (distance) P-C4' energy: -85.833 flat angles C4'-P-C4' energy: -85.791 flat angles P-C4'-P energy: -63.291 tors. eta vs tors. theta energy: -115.769 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1559.578604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.578604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.578604 (E_RNA) where: Base-Base interactions energy: -912.591 where: short stacking energy: -389.880 Base-Backbone interact. energy: -1.488 local terms energy: -402.499409 where: bonds (distance) C4'-P energy: -72.201 bonds (distance) P-C4' energy: -67.166 flat angles C4'-P-C4' energy: -89.231 flat angles P-C4'-P energy: -67.670 tors. eta vs tors. theta energy: -106.231 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1524.835354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.835354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.635354 (E_RNA) where: Base-Base interactions energy: -884.866 where: short stacking energy: -373.715 Base-Backbone interact. energy: -3.344 local terms energy: -395.425234 where: bonds (distance) C4'-P energy: -72.648 bonds (distance) P-C4' energy: -66.392 flat angles C4'-P-C4' energy: -91.369 flat angles P-C4'-P energy: -60.794 tors. eta vs tors. theta energy: -104.223 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1452.914837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.914837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.714837 (E_RNA) where: Base-Base interactions energy: -829.239 where: short stacking energy: -354.685 Base-Backbone interact. energy: -2.363 local terms energy: -380.112718 where: bonds (distance) C4'-P energy: -77.821 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -72.374 flat angles P-C4'-P energy: -54.712 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1395.980174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.980174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.780174 (E_RNA) where: Base-Base interactions energy: -792.749 where: short stacking energy: -330.199 Base-Backbone interact. energy: -3.108 local terms energy: -358.923127 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -77.533 flat angles C4'-P-C4' energy: -78.208 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -89.397 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1376.998409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.998409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.198409 (E_RNA) where: Base-Base interactions energy: -806.227 where: short stacking energy: -338.101 Base-Backbone interact. energy: 4.036 local terms energy: -339.006702 where: bonds (distance) C4'-P energy: -58.800 bonds (distance) P-C4' energy: -75.295 flat angles C4'-P-C4' energy: -75.649 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -85.087 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1315.248080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.248080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.248080 (E_RNA) where: Base-Base interactions energy: -748.487 where: short stacking energy: -307.470 Base-Backbone interact. energy: -0.019 local terms energy: -323.741696 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -65.936 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1318.047359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.047359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.247359 (E_RNA) where: Base-Base interactions energy: -734.221 where: short stacking energy: -300.701 Base-Backbone interact. energy: -2.626 local terms energy: -336.400331 where: bonds (distance) C4'-P energy: -57.100 bonds (distance) P-C4' energy: -66.459 flat angles C4'-P-C4' energy: -83.330 flat angles P-C4'-P energy: -47.260 tors. eta vs tors. theta energy: -82.252 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1268.558923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.558923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.758923 (E_RNA) where: Base-Base interactions energy: -728.893 where: short stacking energy: -299.281 Base-Backbone interact. energy: -0.749 local terms energy: -303.116203 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -50.642 tors. eta vs tors. theta energy: -88.592 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1262.118662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.118662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.718662 (E_RNA) where: Base-Base interactions energy: -709.591 where: short stacking energy: -278.397 Base-Backbone interact. energy: -1.564 local terms energy: -311.564188 where: bonds (distance) C4'-P energy: -61.731 bonds (distance) P-C4' energy: -65.928 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -72.974 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1596.670570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.670570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.870570 (E_RNA) where: Base-Base interactions energy: -938.544 where: short stacking energy: -405.011 Base-Backbone interact. energy: -1.462 local terms energy: -411.864781 where: bonds (distance) C4'-P energy: -77.310 bonds (distance) P-C4' energy: -75.414 flat angles C4'-P-C4' energy: -89.272 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -111.644 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1577.441394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.441394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.441394 (E_RNA) where: Base-Base interactions energy: -914.578 where: short stacking energy: -395.669 Base-Backbone interact. energy: -3.407 local terms energy: -416.456335 where: bonds (distance) C4'-P energy: -72.084 bonds (distance) P-C4' energy: -79.150 flat angles C4'-P-C4' energy: -84.862 flat angles P-C4'-P energy: -66.073 tors. eta vs tors. theta energy: -114.287 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1516.232393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.232393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.232393 (E_RNA) where: Base-Base interactions energy: -882.238 where: short stacking energy: -367.450 Base-Backbone interact. energy: -1.459 local terms energy: -389.535406 where: bonds (distance) C4'-P energy: -71.636 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -80.310 flat angles P-C4'-P energy: -64.018 tors. eta vs tors. theta energy: -107.008 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1444.947396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.947396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.547396 (E_RNA) where: Base-Base interactions energy: -821.755 where: short stacking energy: -346.166 Base-Backbone interact. energy: -0.821 local terms energy: -382.971811 where: bonds (distance) C4'-P energy: -71.427 bonds (distance) P-C4' energy: -69.819 flat angles C4'-P-C4' energy: -79.304 flat angles P-C4'-P energy: -62.922 tors. eta vs tors. theta energy: -99.500 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1408.720392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.720392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.520392 (E_RNA) where: Base-Base interactions energy: -810.243 where: short stacking energy: -347.474 Base-Backbone interact. energy: 1.475 local terms energy: -358.752653 where: bonds (distance) C4'-P energy: -73.786 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -79.535 flat angles P-C4'-P energy: -56.679 tors. eta vs tors. theta energy: -83.721 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1388.265048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.265048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.065048 (E_RNA) where: Base-Base interactions energy: -785.513 where: short stacking energy: -341.227 Base-Backbone interact. energy: 1.700 local terms energy: -363.251435 where: bonds (distance) C4'-P energy: -75.944 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -77.764 flat angles P-C4'-P energy: -51.024 tors. eta vs tors. theta energy: -93.989 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1335.491277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.491277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.091277 (E_RNA) where: Base-Base interactions energy: -767.949 where: short stacking energy: -317.288 Base-Backbone interact. energy: -0.850 local terms energy: -327.292531 where: bonds (distance) C4'-P energy: -73.204 bonds (distance) P-C4' energy: -61.974 flat angles C4'-P-C4' energy: -76.892 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -87.663 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1307.004573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.004573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.804573 (E_RNA) where: Base-Base interactions energy: -740.613 where: short stacking energy: -301.317 Base-Backbone interact. energy: -2.475 local terms energy: -322.716667 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -72.082 flat angles C4'-P-C4' energy: -74.506 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -80.806 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1302.735491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.735491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.735491 (E_RNA) where: Base-Base interactions energy: -742.557 where: short stacking energy: -297.515 Base-Backbone interact. energy: -2.831 local terms energy: -314.347995 where: bonds (distance) C4'-P energy: -71.941 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -49.334 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1261.384266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.384266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.984266 (E_RNA) where: Base-Base interactions energy: -713.520 where: short stacking energy: -297.835 Base-Backbone interact. energy: -2.520 local terms energy: -305.944490 where: bonds (distance) C4'-P energy: -72.815 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -73.971 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1608.603225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.603225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.403225 (E_RNA) where: Base-Base interactions energy: -938.412 where: short stacking energy: -414.407 Base-Backbone interact. energy: -3.524 local terms energy: -425.466681 where: bonds (distance) C4'-P energy: -81.143 bonds (distance) P-C4' energy: -84.906 flat angles C4'-P-C4' energy: -83.357 flat angles P-C4'-P energy: -60.853 tors. eta vs tors. theta energy: -115.207 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1598.203132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.203132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.003132 (E_RNA) where: Base-Base interactions energy: -923.082 where: short stacking energy: -403.328 Base-Backbone interact. energy: -1.221 local terms energy: -432.699732 where: bonds (distance) C4'-P energy: -73.332 bonds (distance) P-C4' energy: -83.333 flat angles C4'-P-C4' energy: -93.132 flat angles P-C4'-P energy: -55.442 tors. eta vs tors. theta energy: -127.460 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1534.182972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.182972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.382972 (E_RNA) where: Base-Base interactions energy: -886.335 where: short stacking energy: -365.187 Base-Backbone interact. energy: -2.062 local terms energy: -400.986428 where: bonds (distance) C4'-P energy: -79.387 bonds (distance) P-C4' energy: -74.567 flat angles C4'-P-C4' energy: -87.334 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -106.670 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1439.165994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.165994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.165994 (E_RNA) where: Base-Base interactions energy: -814.546 where: short stacking energy: -340.418 Base-Backbone interact. energy: -0.889 local terms energy: -380.730619 where: bonds (distance) C4'-P energy: -72.876 bonds (distance) P-C4' energy: -70.498 flat angles C4'-P-C4' energy: -79.003 flat angles P-C4'-P energy: -60.724 tors. eta vs tors. theta energy: -97.630 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1394.571848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.571848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.371848 (E_RNA) where: Base-Base interactions energy: -779.918 where: short stacking energy: -333.624 Base-Backbone interact. energy: -1.347 local terms energy: -372.106615 where: bonds (distance) C4'-P energy: -74.997 bonds (distance) P-C4' energy: -69.630 flat angles C4'-P-C4' energy: -80.616 flat angles P-C4'-P energy: -53.514 tors. eta vs tors. theta energy: -93.350 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1367.833620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.833620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.833620 (E_RNA) where: Base-Base interactions energy: -774.366 where: short stacking energy: -337.762 Base-Backbone interact. energy: -0.587 local terms energy: -349.880553 where: bonds (distance) C4'-P energy: -70.510 bonds (distance) P-C4' energy: -62.612 flat angles C4'-P-C4' energy: -74.468 flat angles P-C4'-P energy: -44.322 tors. eta vs tors. theta energy: -97.969 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1349.653874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.653874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.253874 (E_RNA) where: Base-Base interactions energy: -768.905 where: short stacking energy: -327.959 Base-Backbone interact. energy: 0.474 local terms energy: -341.822542 where: bonds (distance) C4'-P energy: -57.598 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -78.712 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -92.252 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1316.754240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.754240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.354240 (E_RNA) where: Base-Base interactions energy: -741.307 where: short stacking energy: -309.382 Base-Backbone interact. energy: -2.401 local terms energy: -333.645954 where: bonds (distance) C4'-P energy: -64.155 bonds (distance) P-C4' energy: -68.071 flat angles C4'-P-C4' energy: -78.918 flat angles P-C4'-P energy: -44.429 tors. eta vs tors. theta energy: -78.073 Dist. restrs. and SS energy: -239.400 (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: 125 Temperature: 1.300000 Total energy: -1272.911227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.911227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.311227 (E_RNA) where: Base-Base interactions energy: -735.158 where: short stacking energy: -309.181 Base-Backbone interact. energy: -0.231 local terms energy: -299.921807 where: bonds (distance) C4'-P energy: -58.027 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -69.481 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -70.029 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1249.627207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.627207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.227207 (E_RNA) where: Base-Base interactions energy: -719.498 where: short stacking energy: -298.606 Base-Backbone interact. energy: 3.442 local terms energy: -294.171359 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -75.028 flat angles C4'-P-C4' energy: -58.247 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1581.905019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.905019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.105019 (E_RNA) where: Base-Base interactions energy: -923.738 where: short stacking energy: -404.308 Base-Backbone interact. energy: -4.499 local terms energy: -408.868070 where: bonds (distance) C4'-P energy: -72.975 bonds (distance) P-C4' energy: -76.525 flat angles C4'-P-C4' energy: -89.596 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -114.735 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1573.952881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.952881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.552881 (E_RNA) where: Base-Base interactions energy: -912.213 where: short stacking energy: -391.576 Base-Backbone interact. energy: -2.635 local terms energy: -419.705367 where: bonds (distance) C4'-P energy: -77.155 bonds (distance) P-C4' energy: -81.540 flat angles C4'-P-C4' energy: -98.454 flat angles P-C4'-P energy: -50.784 tors. eta vs tors. theta energy: -111.773 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1540.514435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.514435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.514435 (E_RNA) where: Base-Base interactions energy: -905.492 where: short stacking energy: -388.254 Base-Backbone interact. energy: -1.506 local terms energy: -390.516267 where: bonds (distance) C4'-P energy: -65.799 bonds (distance) P-C4' energy: -69.426 flat angles C4'-P-C4' energy: -79.998 flat angles P-C4'-P energy: -67.299 tors. eta vs tors. theta energy: -107.994 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1433.740517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.740517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.540517 (E_RNA) where: Base-Base interactions energy: -821.077 where: short stacking energy: -336.172 Base-Backbone interact. energy: -0.433 local terms energy: -371.030939 where: bonds (distance) C4'-P energy: -70.125 bonds (distance) P-C4' energy: -70.285 flat angles C4'-P-C4' energy: -76.204 flat angles P-C4'-P energy: -64.457 tors. eta vs tors. theta energy: -89.960 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1401.236980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.236980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.236980 (E_RNA) where: Base-Base interactions energy: -788.006 where: short stacking energy: -340.975 Base-Backbone interact. energy: 0.428 local terms energy: -370.658965 where: bonds (distance) C4'-P energy: -72.870 bonds (distance) P-C4' energy: -64.300 flat angles C4'-P-C4' energy: -84.499 flat angles P-C4'-P energy: -51.831 tors. eta vs tors. theta energy: -97.160 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1375.446590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.446590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.646590 (E_RNA) where: Base-Base interactions energy: -799.025 where: short stacking energy: -343.290 Base-Backbone interact. energy: -0.776 local terms energy: -339.844749 where: bonds (distance) C4'-P energy: -52.672 bonds (distance) P-C4' energy: -76.912 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -96.011 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1322.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.944417 (E_RNA) where: Base-Base interactions energy: -745.511 where: short stacking energy: -298.035 Base-Backbone interact. energy: -2.294 local terms energy: -337.140322 where: bonds (distance) C4'-P energy: -72.200 bonds (distance) P-C4' energy: -60.026 flat angles C4'-P-C4' energy: -79.146 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -77.490 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1298.486975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.486975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.286975 (E_RNA) where: Base-Base interactions energy: -749.152 where: short stacking energy: -309.843 Base-Backbone interact. energy: -2.195 local terms energy: -305.940010 where: bonds (distance) C4'-P energy: -61.115 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -69.881 flat angles P-C4'-P energy: -43.704 tors. eta vs tors. theta energy: -76.821 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1309.075926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.075926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.675926 (E_RNA) where: Base-Base interactions energy: -730.308 where: short stacking energy: -293.159 Base-Backbone interact. energy: -1.916 local terms energy: -337.451617 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -80.889 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -83.198 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1267.090202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.090202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.890202 (E_RNA) where: Base-Base interactions energy: -719.786 where: short stacking energy: -280.231 Base-Backbone interact. energy: -2.458 local terms energy: -303.646454 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -63.216 flat angles P-C4'-P energy: -43.218 tors. eta vs tors. theta energy: -75.730 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1581.308910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.308910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.108910 (E_RNA) where: Base-Base interactions energy: -915.074 where: short stacking energy: -383.959 Base-Backbone interact. energy: -2.813 local terms energy: -422.222079 where: bonds (distance) C4'-P energy: -84.489 bonds (distance) P-C4' energy: -75.613 flat angles C4'-P-C4' energy: -88.284 flat angles P-C4'-P energy: -59.943 tors. eta vs tors. theta energy: -113.894 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1586.533883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.533883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.133883 (E_RNA) where: Base-Base interactions energy: -934.938 where: short stacking energy: -417.218 Base-Backbone interact. energy: -3.708 local terms energy: -408.487546 where: bonds (distance) C4'-P energy: -74.699 bonds (distance) P-C4' energy: -76.566 flat angles C4'-P-C4' energy: -86.448 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -122.121 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1531.777351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.777351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.977351 (E_RNA) where: Base-Base interactions energy: -894.831 where: short stacking energy: -379.877 Base-Backbone interact. energy: -4.328 local terms energy: -387.818697 where: bonds (distance) C4'-P energy: -68.282 bonds (distance) P-C4' energy: -71.964 flat angles C4'-P-C4' energy: -76.648 flat angles P-C4'-P energy: -61.397 tors. eta vs tors. theta energy: -109.527 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1458.137764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.137764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.937764 (E_RNA) where: Base-Base interactions energy: -849.536 where: short stacking energy: -353.739 Base-Backbone interact. energy: -2.847 local terms energy: -364.554925 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -64.292 flat angles C4'-P-C4' energy: -77.466 flat angles P-C4'-P energy: -49.352 tors. eta vs tors. theta energy: -105.380 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1406.275396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.275396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.675396 (E_RNA) where: Base-Base interactions energy: -796.620 where: short stacking energy: -353.804 Base-Backbone interact. energy: -0.380 local terms energy: -380.675339 where: bonds (distance) C4'-P energy: -74.839 bonds (distance) P-C4' energy: -70.011 flat angles C4'-P-C4' energy: -78.400 flat angles P-C4'-P energy: -56.765 tors. eta vs tors. theta energy: -100.660 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1377.061107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.061107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.461107 (E_RNA) where: Base-Base interactions energy: -784.166 where: short stacking energy: -331.625 Base-Backbone interact. energy: -0.483 local terms energy: -354.812417 where: bonds (distance) C4'-P energy: -64.925 bonds (distance) P-C4' energy: -76.560 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -49.049 tors. eta vs tors. theta energy: -92.383 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1329.030942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.030942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.830942 (E_RNA) where: Base-Base interactions energy: -757.029 where: short stacking energy: -315.127 Base-Backbone interact. energy: -0.130 local terms energy: -330.672204 where: bonds (distance) C4'-P energy: -67.479 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -72.259 flat angles P-C4'-P energy: -49.148 tors. eta vs tors. theta energy: -81.584 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1300.442293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.442293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.842293 (E_RNA) where: Base-Base interactions energy: -749.952 where: short stacking energy: -301.346 Base-Backbone interact. energy: -1.418 local terms energy: -311.472075 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -50.572 tors. eta vs tors. theta energy: -81.557 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1288.591475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.591475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.391475 (E_RNA) where: Base-Base interactions energy: -728.371 where: short stacking energy: -305.019 Base-Backbone interact. energy: 2.074 local terms energy: -321.094640 where: bonds (distance) C4'-P energy: -63.834 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -78.273 flat angles P-C4'-P energy: -51.268 tors. eta vs tors. theta energy: -78.412 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1263.596024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.596024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.996024 (E_RNA) where: Base-Base interactions energy: -714.439 where: short stacking energy: -288.733 Base-Backbone interact. energy: -3.899 local terms energy: -307.657865 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -69.187 flat angles C4'-P-C4' energy: -81.711 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -1608.177131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.177131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.177131 (E_RNA) where: Base-Base interactions energy: -942.843 where: short stacking energy: -391.613 Base-Backbone interact. energy: -2.095 local terms energy: -420.239185 where: bonds (distance) C4'-P energy: -72.627 bonds (distance) P-C4' energy: -76.768 flat angles C4'-P-C4' energy: -90.267 flat angles P-C4'-P energy: -61.097 tors. eta vs tors. theta energy: -119.480 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1564.497815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.497815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.097815 (E_RNA) where: Base-Base interactions energy: -923.157 where: short stacking energy: -390.669 Base-Backbone interact. energy: -4.266 local terms energy: -397.675180 where: bonds (distance) C4'-P energy: -72.587 bonds (distance) P-C4' energy: -79.576 flat angles C4'-P-C4' energy: -81.020 flat angles P-C4'-P energy: -58.593 tors. eta vs tors. theta energy: -105.900 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1525.152756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.152756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.152756 (E_RNA) where: Base-Base interactions energy: -890.181 where: short stacking energy: -376.978 Base-Backbone interact. energy: -2.164 local terms energy: -389.807574 where: bonds (distance) C4'-P energy: -61.743 bonds (distance) P-C4' energy: -79.245 flat angles C4'-P-C4' energy: -87.118 flat angles P-C4'-P energy: -56.842 tors. eta vs tors. theta energy: -104.859 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1478.266966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.266966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.466966 (E_RNA) where: Base-Base interactions energy: -855.273 where: short stacking energy: -361.865 Base-Backbone interact. energy: -1.273 local terms energy: -376.920240 where: bonds (distance) C4'-P energy: -73.286 bonds (distance) P-C4' energy: -64.439 flat angles C4'-P-C4' energy: -82.660 flat angles P-C4'-P energy: -55.946 tors. eta vs tors. theta energy: -100.588 Dist. restrs. and SS energy: -244.800 (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: 128 Temperature: 1.100000 Total energy: -1394.509312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.509312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.109312 (E_RNA) where: Base-Base interactions energy: -778.585 where: short stacking energy: -348.352 Base-Backbone interact. energy: -3.496 local terms energy: -373.028522 where: bonds (distance) C4'-P energy: -74.594 bonds (distance) P-C4' energy: -71.847 flat angles C4'-P-C4' energy: -71.491 flat angles P-C4'-P energy: -61.376 tors. eta vs tors. theta energy: -93.720 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1372.877627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.877627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.077627 (E_RNA) where: Base-Base interactions energy: -788.373 where: short stacking energy: -327.393 Base-Backbone interact. energy: -1.259 local terms energy: -338.445117 where: bonds (distance) C4'-P energy: -62.381 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -85.720 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -88.494 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1330.805843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.805843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.605843 (E_RNA) where: Base-Base interactions energy: -747.894 where: short stacking energy: -311.279 Base-Backbone interact. energy: -0.345 local terms energy: -341.366539 where: bonds (distance) C4'-P energy: -61.319 bonds (distance) P-C4' energy: -63.074 flat angles C4'-P-C4' energy: -84.973 flat angles P-C4'-P energy: -41.616 tors. eta vs tors. theta energy: -90.383 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1259.892541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.892541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.892541 (E_RNA) where: Base-Base interactions energy: -708.856 where: short stacking energy: -276.131 Base-Backbone interact. energy: 0.260 local terms energy: -308.297125 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -62.380 flat angles C4'-P-C4' energy: -72.169 flat angles P-C4'-P energy: -46.775 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1256.254797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.254797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.854797 (E_RNA) where: Base-Base interactions energy: -702.537 where: short stacking energy: -281.860 Base-Backbone interact. energy: -2.631 local terms energy: -311.687087 where: bonds (distance) C4'-P energy: -69.318 bonds (distance) P-C4' energy: -63.175 flat angles C4'-P-C4' energy: -63.077 flat angles P-C4'-P energy: -39.809 tors. eta vs tors. theta energy: -76.308 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1257.085441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.085441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.685441 (E_RNA) where: Base-Base interactions energy: -733.799 where: short stacking energy: -309.733 Base-Backbone interact. energy: -2.201 local terms energy: -290.686046 where: bonds (distance) C4'-P energy: -57.926 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -72.913 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1600.887321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.887321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.087321 (E_RNA) where: Base-Base interactions energy: -926.244 where: short stacking energy: -406.867 Base-Backbone interact. energy: -4.636 local terms energy: -425.207498 where: bonds (distance) C4'-P energy: -77.898 bonds (distance) P-C4' energy: -76.660 flat angles C4'-P-C4' energy: -85.414 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -120.922 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1569.591614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.591614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.791614 (E_RNA) where: Base-Base interactions energy: -901.758 where: short stacking energy: -388.816 Base-Backbone interact. energy: -1.279 local terms energy: -421.754409 where: bonds (distance) C4'-P energy: -77.577 bonds (distance) P-C4' energy: -72.879 flat angles C4'-P-C4' energy: -90.206 flat angles P-C4'-P energy: -63.291 tors. eta vs tors. theta energy: -117.802 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1546.860704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.860704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.860704 (E_RNA) where: Base-Base interactions energy: -907.155 where: short stacking energy: -382.574 Base-Backbone interact. energy: 0.486 local terms energy: -397.191572 where: bonds (distance) C4'-P energy: -67.884 bonds (distance) P-C4' energy: -74.389 flat angles C4'-P-C4' energy: -84.621 flat angles P-C4'-P energy: -62.577 tors. eta vs tors. theta energy: -107.719 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1474.441214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.441214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.041214 (E_RNA) where: Base-Base interactions energy: -831.985 where: short stacking energy: -369.362 Base-Backbone interact. energy: -2.839 local terms energy: -400.216963 where: bonds (distance) C4'-P energy: -72.598 bonds (distance) P-C4' energy: -77.442 flat angles C4'-P-C4' energy: -83.716 flat angles P-C4'-P energy: -62.389 tors. eta vs tors. theta energy: -104.071 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1432.627525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.627525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.627525 (E_RNA) where: Base-Base interactions energy: -807.698 where: short stacking energy: -349.325 Base-Backbone interact. energy: -1.680 local terms energy: -380.249422 where: bonds (distance) C4'-P energy: -71.628 bonds (distance) P-C4' energy: -65.297 flat angles C4'-P-C4' energy: -88.296 flat angles P-C4'-P energy: -54.956 tors. eta vs tors. theta energy: -100.072 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1354.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.212704 (E_RNA) where: Base-Base interactions energy: -763.208 where: short stacking energy: -321.659 Base-Backbone interact. energy: -0.321 local terms energy: -351.683443 where: bonds (distance) C4'-P energy: -70.773 bonds (distance) P-C4' energy: -70.381 flat angles C4'-P-C4' energy: -73.987 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -86.826 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1311.854263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.854263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.054263 (E_RNA) where: Base-Base interactions energy: -721.961 where: short stacking energy: -310.962 Base-Backbone interact. energy: -0.773 local terms energy: -344.320219 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -73.643 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -56.397 tors. eta vs tors. theta energy: -79.556 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1296.348799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.348799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.148799 (E_RNA) where: Base-Base interactions energy: -735.554 where: short stacking energy: -296.662 Base-Backbone interact. energy: -2.289 local terms energy: -326.305953 where: bonds (distance) C4'-P energy: -62.038 bonds (distance) P-C4' energy: -73.269 flat angles C4'-P-C4' energy: -75.547 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -74.433 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1274.283090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.283090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.483090 (E_RNA) where: Base-Base interactions energy: -731.823 where: short stacking energy: -301.315 Base-Backbone interact. energy: -2.590 local terms energy: -304.070291 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -75.597 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1261.164753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.164753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.964753 (E_RNA) where: Base-Base interactions energy: -723.737 where: short stacking energy: -293.580 Base-Backbone interact. energy: 0.410 local terms energy: -305.637534 where: bonds (distance) C4'-P energy: -71.728 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -69.232 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1620.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.781248 (E_RNA) where: Base-Base interactions energy: -963.946 where: short stacking energy: -422.131 Base-Backbone interact. energy: -2.003 local terms energy: -409.832370 where: bonds (distance) C4'-P energy: -73.917 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -89.551 flat angles P-C4'-P energy: -57.928 tors. eta vs tors. theta energy: -123.309 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1567.478549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.478549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.278549 (E_RNA) where: Base-Base interactions energy: -908.937 where: short stacking energy: -396.718 Base-Backbone interact. energy: -4.287 local terms energy: -413.054437 where: bonds (distance) C4'-P energy: -77.287 bonds (distance) P-C4' energy: -73.552 flat angles C4'-P-C4' energy: -85.459 flat angles P-C4'-P energy: -56.503 tors. eta vs tors. theta energy: -120.253 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1529.032220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.032220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.232220 (E_RNA) where: Base-Base interactions energy: -886.296 where: short stacking energy: -359.873 Base-Backbone interact. energy: -1.957 local terms energy: -395.978731 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -75.816 flat angles C4'-P-C4' energy: -84.111 flat angles P-C4'-P energy: -61.251 tors. eta vs tors. theta energy: -106.597 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1457.430282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.430282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.630282 (E_RNA) where: Base-Base interactions energy: -826.429 where: short stacking energy: -355.822 Base-Backbone interact. energy: 4.630 local terms energy: -390.830389 where: bonds (distance) C4'-P energy: -76.714 bonds (distance) P-C4' energy: -74.637 flat angles C4'-P-C4' energy: -77.540 flat angles P-C4'-P energy: -59.801 tors. eta vs tors. theta energy: -102.137 Dist. restrs. and SS energy: -244.800 (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: 130 Temperature: 1.100000 Total energy: -1401.905186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.905186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.305186 (E_RNA) where: Base-Base interactions energy: -778.409 where: short stacking energy: -331.343 Base-Backbone interact. energy: -0.507 local terms energy: -385.389757 where: bonds (distance) C4'-P energy: -74.609 bonds (distance) P-C4' energy: -74.809 flat angles C4'-P-C4' energy: -82.800 flat angles P-C4'-P energy: -57.928 tors. eta vs tors. theta energy: -95.243 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1368.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.213139 (E_RNA) where: Base-Base interactions energy: -792.866 where: short stacking energy: -334.184 Base-Backbone interact. energy: -2.877 local terms energy: -333.470320 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -61.435 flat angles C4'-P-C4' energy: -79.758 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -90.463 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1370.206516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.206516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.806516 (E_RNA) where: Base-Base interactions energy: -784.248 where: short stacking energy: -321.209 Base-Backbone interact. energy: -1.373 local terms energy: -345.185056 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -73.804 flat angles C4'-P-C4' energy: -79.761 flat angles P-C4'-P energy: -42.384 tors. eta vs tors. theta energy: -90.084 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1279.954620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.954620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.154620 (E_RNA) where: Base-Base interactions energy: -727.758 where: short stacking energy: -293.880 Base-Backbone interact. energy: 0.019 local terms energy: -316.415413 where: bonds (distance) C4'-P energy: -63.669 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -84.246 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1305.262635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.262635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.062635 (E_RNA) where: Base-Base interactions energy: -734.742 where: short stacking energy: -298.835 Base-Backbone interact. energy: -0.637 local terms energy: -328.682945 where: bonds (distance) C4'-P energy: -60.367 bonds (distance) P-C4' energy: -67.321 flat angles C4'-P-C4' energy: -74.604 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -88.702 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1235.844733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.844733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.044733 (E_RNA) where: Base-Base interactions energy: -700.631 where: short stacking energy: -289.095 Base-Backbone interact. energy: -0.436 local terms energy: -298.977683 where: bonds (distance) C4'-P energy: -60.989 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -65.265 flat angles P-C4'-P energy: -55.494 tors. eta vs tors. theta energy: -71.517 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1591.470826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.470826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.270826 (E_RNA) where: Base-Base interactions energy: -932.803 where: short stacking energy: -391.151 Base-Backbone interact. energy: -4.456 local terms energy: -413.012506 where: bonds (distance) C4'-P energy: -82.043 bonds (distance) P-C4' energy: -77.840 flat angles C4'-P-C4' energy: -78.376 flat angles P-C4'-P energy: -58.510 tors. eta vs tors. theta energy: -116.244 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1566.237994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.237994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.437994 (E_RNA) where: Base-Base interactions energy: -905.386 where: short stacking energy: -397.919 Base-Backbone interact. energy: -0.926 local terms energy: -415.126703 where: bonds (distance) C4'-P energy: -63.812 bonds (distance) P-C4' energy: -87.816 flat angles C4'-P-C4' energy: -89.776 flat angles P-C4'-P energy: -60.816 tors. eta vs tors. theta energy: -112.906 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1531.321345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.321345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.921345 (E_RNA) where: Base-Base interactions energy: -910.989 where: short stacking energy: -379.527 Base-Backbone interact. energy: -3.185 local terms energy: -377.747692 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -75.123 flat angles C4'-P-C4' energy: -83.358 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -107.353 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1453.548851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.548851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.148851 (E_RNA) where: Base-Base interactions energy: -828.331 where: short stacking energy: -352.800 Base-Backbone interact. energy: -0.945 local terms energy: -384.873332 where: bonds (distance) C4'-P energy: -75.927 bonds (distance) P-C4' energy: -73.903 flat angles C4'-P-C4' energy: -80.377 flat angles P-C4'-P energy: -53.924 tors. eta vs tors. theta energy: -100.743 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1416.481828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.481828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.481828 (E_RNA) where: Base-Base interactions energy: -814.903 where: short stacking energy: -339.846 Base-Backbone interact. energy: -4.652 local terms energy: -353.927140 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -78.453 flat angles P-C4'-P energy: -56.502 tors. eta vs tors. theta energy: -92.154 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1387.762848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.762848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.162848 (E_RNA) where: Base-Base interactions energy: -802.016 where: short stacking energy: -333.582 Base-Backbone interact. energy: -3.407 local terms energy: -344.740051 where: bonds (distance) C4'-P energy: -59.287 bonds (distance) P-C4' energy: -66.131 flat angles C4'-P-C4' energy: -76.214 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -96.630 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1355.385961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.385961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.985961 (E_RNA) where: Base-Base interactions energy: -769.828 where: short stacking energy: -337.420 Base-Backbone interact. energy: -1.885 local terms energy: -344.273035 where: bonds (distance) C4'-P energy: -66.529 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -77.273 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -89.364 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1285.627180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.627180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.227180 (E_RNA) where: Base-Base interactions energy: -752.879 where: short stacking energy: -310.673 Base-Backbone interact. energy: -3.195 local terms energy: -299.153800 where: bonds (distance) C4'-P energy: -68.306 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -74.116 Dist. restrs. and SS energy: -230.400 (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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1282.327985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.327985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.327985 (E_RNA) where: Base-Base interactions energy: -704.901 where: short stacking energy: -295.200 Base-Backbone interact. energy: -1.386 local terms energy: -333.040619 where: bonds (distance) C4'-P energy: -69.807 bonds (distance) P-C4' energy: -68.164 flat angles C4'-P-C4' energy: -73.631 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: -243.000 (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: 131 Temperature: 1.350000 Total energy: -1244.960803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.960803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.360803 (E_RNA) where: Base-Base interactions energy: -708.295 where: short stacking energy: -288.185 Base-Backbone interact. energy: -1.132 local terms energy: -297.934282 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -74.496 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1626.631127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.631127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.431127 (E_RNA) where: Base-Base interactions energy: -963.350 where: short stacking energy: -406.562 Base-Backbone interact. energy: -1.151 local terms energy: -420.930158 where: bonds (distance) C4'-P energy: -76.678 bonds (distance) P-C4' energy: -77.855 flat angles C4'-P-C4' energy: -89.278 flat angles P-C4'-P energy: -57.801 tors. eta vs tors. theta energy: -119.318 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1559.879850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.879850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.679850 (E_RNA) where: Base-Base interactions energy: -916.745 where: short stacking energy: -404.932 Base-Backbone interact. energy: -2.088 local terms energy: -399.846500 where: bonds (distance) C4'-P energy: -65.858 bonds (distance) P-C4' energy: -74.670 flat angles C4'-P-C4' energy: -88.376 flat angles P-C4'-P energy: -53.962 tors. eta vs tors. theta energy: -116.980 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1520.196367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.196367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.396367 (E_RNA) where: Base-Base interactions energy: -893.983 where: short stacking energy: -379.543 Base-Backbone interact. energy: -0.798 local terms energy: -380.614999 where: bonds (distance) C4'-P energy: -76.174 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -79.355 flat angles P-C4'-P energy: -53.729 tors. eta vs tors. theta energy: -116.386 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1470.190563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.190563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.790563 (E_RNA) where: Base-Base interactions energy: -825.211 where: short stacking energy: -353.039 Base-Backbone interact. energy: -2.760 local terms energy: -402.819207 where: bonds (distance) C4'-P energy: -76.663 bonds (distance) P-C4' energy: -83.949 flat angles C4'-P-C4' energy: -77.453 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -112.792 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1423.779430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.779430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.579430 (E_RNA) where: Base-Base interactions energy: -819.328 where: short stacking energy: -348.494 Base-Backbone interact. energy: -4.191 local terms energy: -359.060251 where: bonds (distance) C4'-P energy: -70.949 bonds (distance) P-C4' energy: -61.850 flat angles C4'-P-C4' energy: -82.785 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -98.277 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1395.599645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.599645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.799645 (E_RNA) where: Base-Base interactions energy: -796.220 where: short stacking energy: -340.155 Base-Backbone interact. energy: -0.819 local terms energy: -362.761150 where: bonds (distance) C4'-P energy: -74.052 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -76.534 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -101.113 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1353.383166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.383166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.383166 (E_RNA) where: Base-Base interactions energy: -764.785 where: short stacking energy: -320.948 Base-Backbone interact. energy: -1.072 local terms energy: -344.526728 where: bonds (distance) C4'-P energy: -67.250 bonds (distance) P-C4' energy: -75.597 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -54.416 tors. eta vs tors. theta energy: -81.553 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1264.108803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.108803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.708803 (E_RNA) where: Base-Base interactions energy: -704.531 where: short stacking energy: -287.068 Base-Backbone interact. energy: -1.531 local terms energy: -318.646525 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -77.682 flat angles C4'-P-C4' energy: -67.193 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1274.761013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.761013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.361013 (E_RNA) where: Base-Base interactions energy: -692.547 where: short stacking energy: -287.310 Base-Backbone interact. energy: 0.605 local terms energy: -343.418607 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -79.068 flat angles C4'-P-C4' energy: -76.607 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1235.056792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.056792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.856792 (E_RNA) where: Base-Base interactions energy: -692.575 where: short stacking energy: -277.127 Base-Backbone interact. energy: -1.955 local terms energy: -308.327433 where: bonds (distance) C4'-P energy: -63.520 bonds (distance) P-C4' energy: -65.031 flat angles C4'-P-C4' energy: -69.177 flat angles P-C4'-P energy: -38.692 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1628.917962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.917962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.117962 (E_RNA) where: Base-Base interactions energy: -954.324 where: short stacking energy: -408.656 Base-Backbone interact. energy: -3.311 local terms energy: -426.483368 where: bonds (distance) C4'-P energy: -69.161 bonds (distance) P-C4' energy: -81.631 flat angles C4'-P-C4' energy: -89.100 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -129.769 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1570.753679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.753679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.753679 (E_RNA) where: Base-Base interactions energy: -915.024 where: short stacking energy: -391.577 Base-Backbone interact. energy: -2.571 local terms energy: -410.158561 where: bonds (distance) C4'-P energy: -73.393 bonds (distance) P-C4' energy: -71.190 flat angles C4'-P-C4' energy: -86.319 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -120.718 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1535.112219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.112219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.912219 (E_RNA) where: Base-Base interactions energy: -896.518 where: short stacking energy: -391.275 Base-Backbone interact. energy: -2.732 local terms energy: -394.662787 where: bonds (distance) C4'-P energy: -68.706 bonds (distance) P-C4' energy: -63.565 flat angles C4'-P-C4' energy: -88.465 flat angles P-C4'-P energy: -61.388 tors. eta vs tors. theta energy: -112.538 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1421.649864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.649864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.649864 (E_RNA) where: Base-Base interactions energy: -819.996 where: short stacking energy: -343.821 Base-Backbone interact. energy: -2.060 local terms energy: -356.593458 where: bonds (distance) C4'-P energy: -69.657 bonds (distance) P-C4' energy: -64.799 flat angles C4'-P-C4' energy: -77.760 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -95.477 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1425.410158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.410158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.410158 (E_RNA) where: Base-Base interactions energy: -828.642 where: short stacking energy: -345.411 Base-Backbone interact. energy: -3.162 local terms energy: -350.606752 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -83.913 flat angles C4'-P-C4' energy: -74.981 flat angles P-C4'-P energy: -47.567 tors. eta vs tors. theta energy: -94.718 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1382.508939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.508939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.908939 (E_RNA) where: Base-Base interactions energy: -805.504 where: short stacking energy: -349.514 Base-Backbone interact. energy: -1.878 local terms energy: -337.527366 where: bonds (distance) C4'-P energy: -66.401 bonds (distance) P-C4' energy: -62.930 flat angles C4'-P-C4' energy: -73.179 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -94.344 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1313.550165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.550165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.550165 (E_RNA) where: Base-Base interactions energy: -718.620 where: short stacking energy: -294.586 Base-Backbone interact. energy: 3.227 local terms energy: -355.156704 where: bonds (distance) C4'-P energy: -69.599 bonds (distance) P-C4' energy: -75.268 flat angles C4'-P-C4' energy: -80.925 flat angles P-C4'-P energy: -53.371 tors. eta vs tors. theta energy: -75.993 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1318.460405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.460405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.060405 (E_RNA) where: Base-Base interactions energy: -732.709 where: short stacking energy: -301.853 Base-Backbone interact. energy: -3.925 local terms energy: -342.426710 where: bonds (distance) C4'-P energy: -62.421 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -74.790 flat angles P-C4'-P energy: -56.996 tors. eta vs tors. theta energy: -84.827 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1262.542996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.542996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.342996 (E_RNA) where: Base-Base interactions energy: -722.889 where: short stacking energy: -289.493 Base-Backbone interact. energy: 1.345 local terms energy: -299.798396 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -61.097 flat angles C4'-P-C4' energy: -81.331 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1261.198838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.198838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.598838 (E_RNA) where: Base-Base interactions energy: -714.417 where: short stacking energy: -286.780 Base-Backbone interact. energy: -1.251 local terms energy: -316.931304 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -69.028 flat angles C4'-P-C4' energy: -76.032 flat angles P-C4'-P energy: -38.212 tors. eta vs tors. theta energy: -79.869 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1608.231460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.231460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.231460 (E_RNA) where: Base-Base interactions energy: -925.656 where: short stacking energy: -412.066 Base-Backbone interact. energy: -4.058 local terms energy: -435.516967 where: bonds (distance) C4'-P energy: -77.026 bonds (distance) P-C4' energy: -79.378 flat angles C4'-P-C4' energy: -92.847 flat angles P-C4'-P energy: -59.280 tors. eta vs tors. theta energy: -126.987 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1594.573768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.573768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.773768 (E_RNA) where: Base-Base interactions energy: -934.531 where: short stacking energy: -410.923 Base-Backbone interact. energy: -3.872 local terms energy: -411.370664 where: bonds (distance) C4'-P energy: -74.745 bonds (distance) P-C4' energy: -75.143 flat angles C4'-P-C4' energy: -84.784 flat angles P-C4'-P energy: -54.118 tors. eta vs tors. theta energy: -122.581 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1518.718419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.718419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.318419 (E_RNA) where: Base-Base interactions energy: -881.317 where: short stacking energy: -358.398 Base-Backbone interact. energy: -1.783 local terms energy: -396.219046 where: bonds (distance) C4'-P energy: -73.762 bonds (distance) P-C4' energy: -76.786 flat angles C4'-P-C4' energy: -93.201 flat angles P-C4'-P energy: -54.374 tors. eta vs tors. theta energy: -98.096 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1418.592464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.592464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.592464 (E_RNA) where: Base-Base interactions energy: -797.307 where: short stacking energy: -350.705 Base-Backbone interact. energy: -1.815 local terms energy: -376.470634 where: bonds (distance) C4'-P energy: -73.424 bonds (distance) P-C4' energy: -81.780 flat angles C4'-P-C4' energy: -73.003 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -97.695 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1443.807950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.807950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.807950 (E_RNA) where: Base-Base interactions energy: -838.203 where: short stacking energy: -353.933 Base-Backbone interact. energy: 0.212 local terms energy: -362.817702 where: bonds (distance) C4'-P energy: -68.000 bonds (distance) P-C4' energy: -72.305 flat angles C4'-P-C4' energy: -83.231 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -99.081 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1398.831866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.831866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.631866 (E_RNA) where: Base-Base interactions energy: -787.923 where: short stacking energy: -346.787 Base-Backbone interact. energy: -2.744 local terms energy: -366.965003 where: bonds (distance) C4'-P energy: -67.459 bonds (distance) P-C4' energy: -81.659 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -48.480 tors. eta vs tors. theta energy: -92.553 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1330.368663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.368663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.168663 (E_RNA) where: Base-Base interactions energy: -762.689 where: short stacking energy: -314.658 Base-Backbone interact. energy: -1.280 local terms energy: -325.199134 where: bonds (distance) C4'-P energy: -56.640 bonds (distance) P-C4' energy: -66.047 flat angles C4'-P-C4' energy: -68.871 flat angles P-C4'-P energy: -52.074 tors. eta vs tors. theta energy: -81.567 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1294.652929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.652929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.252929 (E_RNA) where: Base-Base interactions energy: -735.482 where: short stacking energy: -309.332 Base-Backbone interact. energy: -0.013 local terms energy: -319.757771 where: bonds (distance) C4'-P energy: -63.632 bonds (distance) P-C4' energy: -73.096 flat angles C4'-P-C4' energy: -71.432 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -79.653 Dist. restrs. and SS energy: -239.400 (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: 134 Temperature: 1.300000 Total energy: -1264.860628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.860628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.860628 (E_RNA) where: Base-Base interactions energy: -704.054 where: short stacking energy: -289.022 Base-Backbone interact. energy: -0.777 local terms energy: -326.030286 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -69.751 flat angles C4'-P-C4' energy: -77.408 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -80.468 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1217.860794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.860794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.860794 (E_RNA) where: Base-Base interactions energy: -697.932 where: short stacking energy: -276.900 Base-Backbone interact. energy: -0.962 local terms energy: -284.967019 where: bonds (distance) C4'-P energy: -48.645 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -44.030 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1597.860435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.860435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.660435 (E_RNA) where: Base-Base interactions energy: -933.326 where: short stacking energy: -382.468 Base-Backbone interact. energy: -6.355 local terms energy: -416.979326 where: bonds (distance) C4'-P energy: -82.235 bonds (distance) P-C4' energy: -75.349 flat angles C4'-P-C4' energy: -86.862 flat angles P-C4'-P energy: -55.876 tors. eta vs tors. theta energy: -116.658 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1579.300069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.300069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.300069 (E_RNA) where: Base-Base interactions energy: -928.766 where: short stacking energy: -387.174 Base-Backbone interact. energy: -2.272 local terms energy: -405.261846 where: bonds (distance) C4'-P energy: -75.536 bonds (distance) P-C4' energy: -73.136 flat angles C4'-P-C4' energy: -88.916 flat angles P-C4'-P energy: -54.707 tors. eta vs tors. theta energy: -112.966 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1516.187871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.187871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.387871 (E_RNA) where: Base-Base interactions energy: -885.190 where: short stacking energy: -379.044 Base-Backbone interact. energy: -5.768 local terms energy: -380.430425 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -79.691 flat angles P-C4'-P energy: -60.100 tors. eta vs tors. theta energy: -104.772 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1422.838714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.838714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.038714 (E_RNA) where: Base-Base interactions energy: -811.983 where: short stacking energy: -334.453 Base-Backbone interact. energy: -2.153 local terms energy: -363.902591 where: bonds (distance) C4'-P energy: -71.071 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -82.790 flat angles P-C4'-P energy: -60.942 tors. eta vs tors. theta energy: -87.636 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1396.738105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.738105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.138105 (E_RNA) where: Base-Base interactions energy: -775.062 where: short stacking energy: -335.614 Base-Backbone interact. energy: -2.717 local terms energy: -381.358955 where: bonds (distance) C4'-P energy: -60.106 bonds (distance) P-C4' energy: -69.675 flat angles C4'-P-C4' energy: -82.779 flat angles P-C4'-P energy: -63.899 tors. eta vs tors. theta energy: -104.900 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1390.230231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.230231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.030231 (E_RNA) where: Base-Base interactions energy: -786.993 where: short stacking energy: -332.783 Base-Backbone interact. energy: -2.284 local terms energy: -359.753308 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -69.754 flat angles C4'-P-C4' energy: -86.647 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -90.387 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1354.403462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.403462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.403462 (E_RNA) where: Base-Base interactions energy: -777.096 where: short stacking energy: -338.052 Base-Backbone interact. energy: -0.271 local terms energy: -343.036470 where: bonds (distance) C4'-P energy: -56.983 bonds (distance) P-C4' energy: -69.094 flat angles C4'-P-C4' energy: -88.652 flat angles P-C4'-P energy: -43.520 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1293.158386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.158386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.158386 (E_RNA) where: Base-Base interactions energy: -733.410 where: short stacking energy: -290.514 Base-Backbone interact. energy: 0.210 local terms energy: -316.958533 where: bonds (distance) C4'-P energy: -62.303 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1280.318563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.318563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.518563 (E_RNA) where: Base-Base interactions energy: -715.338 where: short stacking energy: -292.332 Base-Backbone interact. energy: -4.162 local terms energy: -325.018473 where: bonds (distance) C4'-P energy: -58.199 bonds (distance) P-C4' energy: -69.741 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1267.061980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.061980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.861980 (E_RNA) where: Base-Base interactions energy: -720.632 where: short stacking energy: -303.552 Base-Backbone interact. energy: -0.858 local terms energy: -304.371408 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -67.226 flat angles C4'-P-C4' energy: -72.343 flat angles P-C4'-P energy: -44.745 tors. eta vs tors. theta energy: -67.986 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1591.279597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.279597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.679597 (E_RNA) where: Base-Base interactions energy: -931.025 where: short stacking energy: -398.842 Base-Backbone interact. energy: -1.535 local terms energy: -421.118962 where: bonds (distance) C4'-P energy: -76.868 bonds (distance) P-C4' energy: -78.270 flat angles C4'-P-C4' energy: -86.552 flat angles P-C4'-P energy: -62.756 tors. eta vs tors. theta energy: -116.673 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1592.205634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.205634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.405634 (E_RNA) where: Base-Base interactions energy: -938.139 where: short stacking energy: -391.695 Base-Backbone interact. energy: -0.572 local terms energy: -408.694276 where: bonds (distance) C4'-P energy: -66.918 bonds (distance) P-C4' energy: -85.631 flat angles C4'-P-C4' energy: -79.909 flat angles P-C4'-P energy: -58.683 tors. eta vs tors. theta energy: -117.554 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1533.384361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.384361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.784361 (E_RNA) where: Base-Base interactions energy: -894.389 where: short stacking energy: -371.828 Base-Backbone interact. energy: -0.183 local terms energy: -401.212220 where: bonds (distance) C4'-P energy: -63.447 bonds (distance) P-C4' energy: -70.988 flat angles C4'-P-C4' energy: -85.451 flat angles P-C4'-P energy: -68.542 tors. eta vs tors. theta energy: -112.783 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1443.464388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.464388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.864388 (E_RNA) where: Base-Base interactions energy: -824.752 where: short stacking energy: -351.561 Base-Backbone interact. energy: -3.483 local terms energy: -377.629729 where: bonds (distance) C4'-P energy: -67.474 bonds (distance) P-C4' energy: -74.088 flat angles C4'-P-C4' energy: -82.055 flat angles P-C4'-P energy: -51.283 tors. eta vs tors. theta energy: -102.729 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1402.697243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.697243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.297243 (E_RNA) where: Base-Base interactions energy: -777.003 where: short stacking energy: -336.531 Base-Backbone interact. energy: -3.398 local terms energy: -382.896975 where: bonds (distance) C4'-P energy: -67.814 bonds (distance) P-C4' energy: -78.594 flat angles C4'-P-C4' energy: -81.963 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -96.056 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1362.258408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.258408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.458408 (E_RNA) where: Base-Base interactions energy: -768.235 where: short stacking energy: -313.220 Base-Backbone interact. energy: -2.751 local terms energy: -355.471823 where: bonds (distance) C4'-P energy: -71.841 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -86.000 flat angles P-C4'-P energy: -54.271 tors. eta vs tors. theta energy: -85.778 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1349.817110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.817110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.617110 (E_RNA) where: Base-Base interactions energy: -769.531 where: short stacking energy: -327.969 Base-Backbone interact. energy: -3.054 local terms energy: -336.031517 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -57.170 flat angles C4'-P-C4' energy: -74.577 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1303.890447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.690447 (E_RNA) where: Base-Base interactions energy: -723.542 where: short stacking energy: -304.546 Base-Backbone interact. energy: -2.087 local terms energy: -337.061875 where: bonds (distance) C4'-P energy: -67.051 bonds (distance) P-C4' energy: -57.410 flat angles C4'-P-C4' energy: -69.298 flat angles P-C4'-P energy: -56.962 tors. eta vs tors. theta energy: -86.340 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1279.859935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.859935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.459935 (E_RNA) where: Base-Base interactions energy: -703.493 where: short stacking energy: -308.668 Base-Backbone interact. energy: -1.041 local terms energy: -335.926397 where: bonds (distance) C4'-P energy: -71.560 bonds (distance) P-C4' energy: -63.759 flat angles C4'-P-C4' energy: -78.589 flat angles P-C4'-P energy: -39.971 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1232.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.551405 (E_RNA) where: Base-Base interactions energy: -717.900 where: short stacking energy: -286.850 Base-Backbone interact. energy: -1.318 local terms energy: -281.333758 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -73.691 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1616.471436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.471436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.471436 (E_RNA) where: Base-Base interactions energy: -952.286 where: short stacking energy: -418.006 Base-Backbone interact. energy: -5.061 local terms energy: -416.124142 where: bonds (distance) C4'-P energy: -73.568 bonds (distance) P-C4' energy: -83.877 flat angles C4'-P-C4' energy: -88.822 flat angles P-C4'-P energy: -53.982 tors. eta vs tors. theta energy: -115.875 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1587.441437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.441437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.841437 (E_RNA) where: Base-Base interactions energy: -932.321 where: short stacking energy: -386.665 Base-Backbone interact. energy: -5.681 local terms energy: -411.839212 where: bonds (distance) C4'-P energy: -73.705 bonds (distance) P-C4' energy: -77.706 flat angles C4'-P-C4' energy: -86.859 flat angles P-C4'-P energy: -66.090 tors. eta vs tors. theta energy: -107.479 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1518.536673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.536673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.736673 (E_RNA) where: Base-Base interactions energy: -894.583 where: short stacking energy: -367.287 Base-Backbone interact. energy: -1.176 local terms energy: -377.977850 where: bonds (distance) C4'-P energy: -75.561 bonds (distance) P-C4' energy: -71.491 flat angles C4'-P-C4' energy: -77.004 flat angles P-C4'-P energy: -51.273 tors. eta vs tors. theta energy: -102.649 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1497.180226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.180226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.980226 (E_RNA) where: Base-Base interactions energy: -862.953 where: short stacking energy: -365.084 Base-Backbone interact. energy: -2.676 local terms energy: -390.351614 where: bonds (distance) C4'-P energy: -80.912 bonds (distance) P-C4' energy: -68.508 flat angles C4'-P-C4' energy: -82.735 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -100.741 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1421.764287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.764287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.564287 (E_RNA) where: Base-Base interactions energy: -816.594 where: short stacking energy: -351.504 Base-Backbone interact. energy: -2.600 local terms energy: -361.370598 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -80.642 flat angles C4'-P-C4' energy: -74.262 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -96.441 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1352.150088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.150088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.750088 (E_RNA) where: Base-Base interactions energy: -777.487 where: short stacking energy: -303.937 Base-Backbone interact. energy: -1.172 local terms energy: -334.091388 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -62.914 flat angles C4'-P-C4' energy: -80.291 flat angles P-C4'-P energy: -44.900 tors. eta vs tors. theta energy: -87.812 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1332.494165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.494165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.094165 (E_RNA) where: Base-Base interactions energy: -721.212 where: short stacking energy: -302.608 Base-Backbone interact. energy: -0.532 local terms energy: -371.349900 where: bonds (distance) C4'-P energy: -76.638 bonds (distance) P-C4' energy: -80.012 flat angles C4'-P-C4' energy: -85.880 flat angles P-C4'-P energy: -57.259 tors. eta vs tors. theta energy: -71.561 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1317.644469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.644469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.644469 (E_RNA) where: Base-Base interactions energy: -736.496 where: short stacking energy: -298.924 Base-Backbone interact. energy: -3.335 local terms energy: -334.813618 where: bonds (distance) C4'-P energy: -68.310 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -74.018 flat angles P-C4'-P energy: -51.763 tors. eta vs tors. theta energy: -80.487 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1276.249324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.249324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.049324 (E_RNA) where: Base-Base interactions energy: -702.944 where: short stacking energy: -303.459 Base-Backbone interact. energy: -2.581 local terms energy: -329.524441 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -73.768 flat angles C4'-P-C4' energy: -72.371 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -84.733 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1241.715721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.715721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.515721 (E_RNA) where: Base-Base interactions energy: -712.809 where: short stacking energy: -291.149 Base-Backbone interact. energy: -2.569 local terms energy: -285.137858 where: bonds (distance) C4'-P energy: -64.802 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -74.993 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1606.915469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.915469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.915469 (E_RNA) where: Base-Base interactions energy: -940.690 where: short stacking energy: -401.990 Base-Backbone interact. energy: -3.688 local terms energy: -419.537094 where: bonds (distance) C4'-P energy: -72.057 bonds (distance) P-C4' energy: -78.877 flat angles C4'-P-C4' energy: -90.447 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -126.056 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1567.599727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.599727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.399727 (E_RNA) where: Base-Base interactions energy: -908.084 where: short stacking energy: -386.334 Base-Backbone interact. energy: -0.644 local terms energy: -417.671681 where: bonds (distance) C4'-P energy: -79.455 bonds (distance) P-C4' energy: -83.848 flat angles C4'-P-C4' energy: -94.015 flat angles P-C4'-P energy: -48.959 tors. eta vs tors. theta energy: -111.395 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1514.741221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.741221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.741221 (E_RNA) where: Base-Base interactions energy: -885.725 where: short stacking energy: -368.621 Base-Backbone interact. energy: 2.541 local terms energy: -388.557441 where: bonds (distance) C4'-P energy: -78.118 bonds (distance) P-C4' energy: -73.568 flat angles C4'-P-C4' energy: -88.564 flat angles P-C4'-P energy: -53.303 tors. eta vs tors. theta energy: -95.004 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1510.325559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.325559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.125559 (E_RNA) where: Base-Base interactions energy: -882.284 where: short stacking energy: -371.783 Base-Backbone interact. energy: -2.913 local terms energy: -383.927828 where: bonds (distance) C4'-P energy: -72.448 bonds (distance) P-C4' energy: -77.506 flat angles C4'-P-C4' energy: -74.878 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -104.320 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1427.737543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.737543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.537543 (E_RNA) where: Base-Base interactions energy: -808.413 where: short stacking energy: -330.341 Base-Backbone interact. energy: -2.439 local terms energy: -375.685921 where: bonds (distance) C4'-P energy: -71.744 bonds (distance) P-C4' energy: -71.499 flat angles C4'-P-C4' energy: -78.392 flat angles P-C4'-P energy: -52.126 tors. eta vs tors. theta energy: -101.924 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1381.043403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.043403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.643403 (E_RNA) where: Base-Base interactions energy: -794.100 where: short stacking energy: -339.760 Base-Backbone interact. energy: -2.765 local terms energy: -344.778393 where: bonds (distance) C4'-P energy: -65.540 bonds (distance) P-C4' energy: -62.649 flat angles C4'-P-C4' energy: -72.968 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -101.387 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1325.552798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.552798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.952798 (E_RNA) where: Base-Base interactions energy: -750.458 where: short stacking energy: -307.032 Base-Backbone interact. energy: -1.835 local terms energy: -335.659700 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -79.480 flat angles P-C4'-P energy: -50.585 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: -237.600 (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: 138 Temperature: 1.250000 Total energy: -1306.961188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.961188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.961188 (E_RNA) where: Base-Base interactions energy: -744.549 where: short stacking energy: -319.216 Base-Backbone interact. energy: 0.064 local terms energy: -328.476096 where: bonds (distance) C4'-P energy: -56.826 bonds (distance) P-C4' energy: -64.151 flat angles C4'-P-C4' energy: -78.508 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -83.665 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1290.857670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.857670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.657670 (E_RNA) where: Base-Base interactions energy: -726.293 where: short stacking energy: -312.681 Base-Backbone interact. energy: -1.206 local terms energy: -322.158272 where: bonds (distance) C4'-P energy: -70.351 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -71.278 flat angles P-C4'-P energy: -40.499 tors. eta vs tors. theta energy: -81.105 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1260.715967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.715967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.915967 (E_RNA) where: Base-Base interactions energy: -728.479 where: short stacking energy: -295.123 Base-Backbone interact. energy: -1.466 local terms energy: -294.970425 where: bonds (distance) C4'-P energy: -59.910 bonds (distance) P-C4' energy: -56.177 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -76.132 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1597.943792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.943792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.943792 (E_RNA) where: Base-Base interactions energy: -928.755 where: short stacking energy: -393.681 Base-Backbone interact. energy: -1.809 local terms energy: -424.379470 where: bonds (distance) C4'-P energy: -73.224 bonds (distance) P-C4' energy: -78.067 flat angles C4'-P-C4' energy: -89.193 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -120.593 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1552.785439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.785439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.785439 (E_RNA) where: Base-Base interactions energy: -901.500 where: short stacking energy: -377.580 Base-Backbone interact. energy: -1.305 local terms energy: -406.980081 where: bonds (distance) C4'-P energy: -74.665 bonds (distance) P-C4' energy: -82.049 flat angles C4'-P-C4' energy: -89.232 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -112.400 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1506.503390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.503390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.503390 (E_RNA) where: Base-Base interactions energy: -880.058 where: short stacking energy: -375.906 Base-Backbone interact. energy: -1.420 local terms energy: -391.025559 where: bonds (distance) C4'-P energy: -72.273 bonds (distance) P-C4' energy: -80.772 flat angles C4'-P-C4' energy: -79.177 flat angles P-C4'-P energy: -53.104 tors. eta vs tors. theta energy: -105.700 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1504.091995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.091995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.091995 (E_RNA) where: Base-Base interactions energy: -867.839 where: short stacking energy: -361.025 Base-Backbone interact. energy: -3.120 local terms energy: -390.132823 where: bonds (distance) C4'-P energy: -70.839 bonds (distance) P-C4' energy: -74.612 flat angles C4'-P-C4' energy: -85.594 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -105.997 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1428.181589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.181589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.381589 (E_RNA) where: Base-Base interactions energy: -794.976 where: short stacking energy: -339.890 Base-Backbone interact. energy: -2.147 local terms energy: -386.259547 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -77.711 flat angles C4'-P-C4' energy: -79.478 flat angles P-C4'-P energy: -56.179 tors. eta vs tors. theta energy: -110.472 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1342.633957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.633957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.433957 (E_RNA) where: Base-Base interactions energy: -752.428 where: short stacking energy: -311.681 Base-Backbone interact. energy: -1.975 local terms energy: -347.031022 where: bonds (distance) C4'-P energy: -67.938 bonds (distance) P-C4' energy: -72.374 flat angles C4'-P-C4' energy: -81.016 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -78.132 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1347.103098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.103098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.303098 (E_RNA) where: Base-Base interactions energy: -777.449 where: short stacking energy: -317.009 Base-Backbone interact. energy: 0.104 local terms energy: -333.958733 where: bonds (distance) C4'-P energy: -65.471 bonds (distance) P-C4' energy: -68.450 flat angles C4'-P-C4' energy: -77.688 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1302.462518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.462518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.462518 (E_RNA) where: Base-Base interactions energy: -744.188 where: short stacking energy: -295.360 Base-Backbone interact. energy: 5.241 local terms energy: -320.515710 where: bonds (distance) C4'-P energy: -69.297 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -53.198 tors. eta vs tors. theta energy: -77.309 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1300.580539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.580539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.980539 (E_RNA) where: Base-Base interactions energy: -722.027 where: short stacking energy: -305.144 Base-Backbone interact. energy: -1.350 local terms energy: -339.603982 where: bonds (distance) C4'-P energy: -73.789 bonds (distance) P-C4' energy: -66.352 flat angles C4'-P-C4' energy: -76.899 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -83.533 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1259.900571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.900571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.100571 (E_RNA) where: Base-Base interactions energy: -697.772 where: short stacking energy: -283.477 Base-Backbone interact. energy: -1.333 local terms energy: -324.995460 where: bonds (distance) C4'-P energy: -67.265 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -66.781 flat angles P-C4'-P energy: -51.833 tors. eta vs tors. theta energy: -79.351 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1585.841236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.841236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.841236 (E_RNA) where: Base-Base interactions energy: -929.789 where: short stacking energy: -403.434 Base-Backbone interact. energy: -2.124 local terms energy: -410.928475 where: bonds (distance) C4'-P energy: -74.315 bonds (distance) P-C4' energy: -76.865 flat angles C4'-P-C4' energy: -83.778 flat angles P-C4'-P energy: -61.864 tors. eta vs tors. theta energy: -114.107 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1571.531415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.531415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.531415 (E_RNA) where: Base-Base interactions energy: -915.949 where: short stacking energy: -399.313 Base-Backbone interact. energy: -2.397 local terms energy: -410.185672 where: bonds (distance) C4'-P energy: -71.719 bonds (distance) P-C4' energy: -86.896 flat angles C4'-P-C4' energy: -77.898 flat angles P-C4'-P energy: -59.129 tors. eta vs tors. theta energy: -114.542 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1535.649827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.649827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.849827 (E_RNA) where: Base-Base interactions energy: -896.931 where: short stacking energy: -371.030 Base-Backbone interact. energy: -2.199 local terms energy: -391.720127 where: bonds (distance) C4'-P energy: -75.998 bonds (distance) P-C4' energy: -67.649 flat angles C4'-P-C4' energy: -83.930 flat angles P-C4'-P energy: -55.752 tors. eta vs tors. theta energy: -108.391 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1477.492495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.492495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.492495 (E_RNA) where: Base-Base interactions energy: -854.682 where: short stacking energy: -377.014 Base-Backbone interact. energy: 1.603 local terms energy: -381.413473 where: bonds (distance) C4'-P energy: -62.086 bonds (distance) P-C4' energy: -83.105 flat angles C4'-P-C4' energy: -86.964 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -106.312 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1406.688004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.688004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.488004 (E_RNA) where: Base-Base interactions energy: -812.595 where: short stacking energy: -340.529 Base-Backbone interact. energy: -0.956 local terms energy: -351.937005 where: bonds (distance) C4'-P energy: -55.752 bonds (distance) P-C4' energy: -62.575 flat angles C4'-P-C4' energy: -81.700 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -96.601 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1345.651933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.651933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.851933 (E_RNA) where: Base-Base interactions energy: -751.491 where: short stacking energy: -313.370 Base-Backbone interact. energy: -1.407 local terms energy: -347.954560 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -74.348 flat angles C4'-P-C4' energy: -82.588 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -87.885 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1369.388278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.388278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.988278 (E_RNA) where: Base-Base interactions energy: -795.119 where: short stacking energy: -343.399 Base-Backbone interact. energy: -1.324 local terms energy: -333.545350 where: bonds (distance) C4'-P energy: -64.273 bonds (distance) P-C4' energy: -66.643 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -97.338 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1321.514687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.514687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.114687 (E_RNA) where: Base-Base interactions energy: -736.039 where: short stacking energy: -309.908 Base-Backbone interact. energy: 2.990 local terms energy: -349.065291 where: bonds (distance) C4'-P energy: -65.383 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -87.044 flat angles P-C4'-P energy: -47.088 tors. eta vs tors. theta energy: -90.471 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1269.234574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.234574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.034574 (E_RNA) where: Base-Base interactions energy: -720.596 where: short stacking energy: -301.577 Base-Backbone interact. energy: -2.146 local terms energy: -305.292825 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -74.328 flat angles P-C4'-P energy: -53.312 tors. eta vs tors. theta energy: -79.926 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1258.594639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.594639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.594639 (E_RNA) where: Base-Base interactions energy: -691.485 where: short stacking energy: -300.690 Base-Backbone interact. energy: -1.282 local terms energy: -331.827388 where: bonds (distance) C4'-P energy: -67.964 bonds (distance) P-C4' energy: -71.133 flat angles C4'-P-C4' energy: -70.665 flat angles P-C4'-P energy: -50.807 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1585.194860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.194860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.394860 (E_RNA) where: Base-Base interactions energy: -910.574 where: short stacking energy: -392.815 Base-Backbone interact. energy: -2.600 local terms energy: -427.221113 where: bonds (distance) C4'-P energy: -80.138 bonds (distance) P-C4' energy: -81.959 flat angles C4'-P-C4' energy: -84.792 flat angles P-C4'-P energy: -61.823 tors. eta vs tors. theta energy: -118.509 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1556.156537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.156537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.156537 (E_RNA) where: Base-Base interactions energy: -914.336 where: short stacking energy: -393.775 Base-Backbone interact. energy: -4.688 local terms energy: -394.133357 where: bonds (distance) C4'-P energy: -67.294 bonds (distance) P-C4' energy: -75.755 flat angles C4'-P-C4' energy: -80.951 flat angles P-C4'-P energy: -53.334 tors. eta vs tors. theta energy: -116.799 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1518.834243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.834243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.634243 (E_RNA) where: Base-Base interactions energy: -886.374 where: short stacking energy: -379.452 Base-Backbone interact. energy: -1.234 local terms energy: -390.025816 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -76.797 flat angles C4'-P-C4' energy: -83.925 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -109.144 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1476.508598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.508598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.508598 (E_RNA) where: Base-Base interactions energy: -842.348 where: short stacking energy: -346.430 Base-Backbone interact. energy: -2.522 local terms energy: -388.638132 where: bonds (distance) C4'-P energy: -73.361 bonds (distance) P-C4' energy: -78.723 flat angles C4'-P-C4' energy: -81.422 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -97.929 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1378.414212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.414212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.014212 (E_RNA) where: Base-Base interactions energy: -764.021 where: short stacking energy: -324.630 Base-Backbone interact. energy: -2.060 local terms energy: -372.933449 where: bonds (distance) C4'-P energy: -67.102 bonds (distance) P-C4' energy: -73.462 flat angles C4'-P-C4' energy: -74.846 flat angles P-C4'-P energy: -65.331 tors. eta vs tors. theta energy: -92.192 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1369.788872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.788872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.588872 (E_RNA) where: Base-Base interactions energy: -783.098 where: short stacking energy: -321.305 Base-Backbone interact. energy: -1.732 local terms energy: -343.759261 where: bonds (distance) C4'-P energy: -61.506 bonds (distance) P-C4' energy: -77.975 flat angles C4'-P-C4' energy: -74.882 flat angles P-C4'-P energy: -44.283 tors. eta vs tors. theta energy: -85.113 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1334.960253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.960253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.960253 (E_RNA) where: Base-Base interactions energy: -759.518 where: short stacking energy: -311.348 Base-Backbone interact. energy: -0.750 local terms energy: -331.692387 where: bonds (distance) C4'-P energy: -60.525 bonds (distance) P-C4' energy: -79.340 flat angles C4'-P-C4' energy: -72.821 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -79.873 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1319.832267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.832267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.832267 (E_RNA) where: Base-Base interactions energy: -739.093 where: short stacking energy: -312.905 Base-Backbone interact. energy: -1.796 local terms energy: -335.942935 where: bonds (distance) C4'-P energy: -66.757 bonds (distance) P-C4' energy: -60.150 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -56.214 tors. eta vs tors. theta energy: -89.933 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1305.729602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.729602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.329602 (E_RNA) where: Base-Base interactions energy: -718.689 where: short stacking energy: -300.456 Base-Backbone interact. energy: -0.616 local terms energy: -347.025347 where: bonds (distance) C4'-P energy: -78.307 bonds (distance) P-C4' energy: -65.501 flat angles C4'-P-C4' energy: -76.172 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -81.779 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1265.921844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.921844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.921844 (E_RNA) where: Base-Base interactions energy: -727.631 where: short stacking energy: -286.728 Base-Backbone interact. energy: 0.401 local terms energy: -304.691629 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -70.996 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -49.260 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1577.111659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.111659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.111659 (E_RNA) where: Base-Base interactions energy: -918.604 where: short stacking energy: -388.711 Base-Backbone interact. energy: -2.752 local terms energy: -412.755283 where: bonds (distance) C4'-P energy: -74.554 bonds (distance) P-C4' energy: -80.403 flat angles C4'-P-C4' energy: -90.112 flat angles P-C4'-P energy: -56.823 tors. eta vs tors. theta energy: -110.863 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1584.479710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.279710 (E_RNA) where: Base-Base interactions energy: -925.844 where: short stacking energy: -381.415 Base-Backbone interact. energy: 0.868 local terms energy: -418.304651 where: bonds (distance) C4'-P energy: -79.995 bonds (distance) P-C4' energy: -76.297 flat angles C4'-P-C4' energy: -84.599 flat angles P-C4'-P energy: -66.628 tors. eta vs tors. theta energy: -110.786 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1530.304019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.304019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.504019 (E_RNA) where: Base-Base interactions energy: -903.426 where: short stacking energy: -386.102 Base-Backbone interact. energy: -0.287 local terms energy: -390.790467 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -75.382 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -56.860 tors. eta vs tors. theta energy: -107.110 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1471.206102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.206102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.606102 (E_RNA) where: Base-Base interactions energy: -856.221 where: short stacking energy: -361.430 Base-Backbone interact. energy: -2.571 local terms energy: -374.813154 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -76.698 flat angles C4'-P-C4' energy: -78.782 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -93.724 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1402.013713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.013713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.613713 (E_RNA) where: Base-Base interactions energy: -780.516 where: short stacking energy: -334.246 Base-Backbone interact. energy: -1.782 local terms energy: -380.316307 where: bonds (distance) C4'-P energy: -69.596 bonds (distance) P-C4' energy: -77.003 flat angles C4'-P-C4' energy: -76.220 flat angles P-C4'-P energy: -58.678 tors. eta vs tors. theta energy: -98.819 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1328.940054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.940054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.940054 (E_RNA) where: Base-Base interactions energy: -745.133 where: short stacking energy: -310.830 Base-Backbone interact. energy: -3.435 local terms energy: -346.372635 where: bonds (distance) C4'-P energy: -64.573 bonds (distance) P-C4' energy: -70.500 flat angles C4'-P-C4' energy: -71.011 flat angles P-C4'-P energy: -58.746 tors. eta vs tors. theta energy: -81.541 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1341.199994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.199994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.199994 (E_RNA) where: Base-Base interactions energy: -775.283 where: short stacking energy: -322.131 Base-Backbone interact. energy: -0.495 local terms energy: -322.422196 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -70.244 flat angles P-C4'-P energy: -54.693 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1310.041433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.041433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.641433 (E_RNA) where: Base-Base interactions energy: -739.598 where: short stacking energy: -297.689 Base-Backbone interact. energy: -0.661 local terms energy: -330.383244 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -70.316 flat angles C4'-P-C4' energy: -76.358 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -84.447 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1288.154424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.154424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.354424 (E_RNA) where: Base-Base interactions energy: -722.308 where: short stacking energy: -296.403 Base-Backbone interact. energy: -1.940 local terms energy: -328.106464 where: bonds (distance) C4'-P energy: -76.616 bonds (distance) P-C4' energy: -56.142 flat angles C4'-P-C4' energy: -71.067 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -76.785 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1230.798135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.798135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.598135 (E_RNA) where: Base-Base interactions energy: -711.907 where: short stacking energy: -287.126 Base-Backbone interact. energy: -2.103 local terms energy: -284.587475 where: bonds (distance) C4'-P energy: -45.697 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -71.622 flat angles P-C4'-P energy: -44.548 tors. eta vs tors. theta energy: -66.697 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1578.347194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.347194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.347194 (E_RNA) where: Base-Base interactions energy: -937.500 where: short stacking energy: -392.997 Base-Backbone interact. energy: -0.784 local terms energy: -397.063034 where: bonds (distance) C4'-P energy: -70.450 bonds (distance) P-C4' energy: -68.031 flat angles C4'-P-C4' energy: -90.373 flat angles P-C4'-P energy: -51.312 tors. eta vs tors. theta energy: -116.897 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1554.998944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.998944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.998944 (E_RNA) where: Base-Base interactions energy: -903.467 where: short stacking energy: -395.064 Base-Backbone interact. energy: -4.754 local terms energy: -403.778695 where: bonds (distance) C4'-P energy: -80.019 bonds (distance) P-C4' energy: -85.248 flat angles C4'-P-C4' energy: -76.493 flat angles P-C4'-P energy: -50.699 tors. eta vs tors. theta energy: -111.320 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1542.984502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.984502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.184502 (E_RNA) where: Base-Base interactions energy: -907.464 where: short stacking energy: -387.929 Base-Backbone interact. energy: -2.497 local terms energy: -388.223400 where: bonds (distance) C4'-P energy: -71.541 bonds (distance) P-C4' energy: -74.063 flat angles C4'-P-C4' energy: -79.512 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -113.849 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1431.850398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.850398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.850398 (E_RNA) where: Base-Base interactions energy: -805.964 where: short stacking energy: -329.536 Base-Backbone interact. energy: -0.338 local terms energy: -382.548159 where: bonds (distance) C4'-P energy: -79.853 bonds (distance) P-C4' energy: -70.952 flat angles C4'-P-C4' energy: -79.588 flat angles P-C4'-P energy: -56.475 tors. eta vs tors. theta energy: -95.680 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1397.995989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.795989 (E_RNA) where: Base-Base interactions energy: -785.868 where: short stacking energy: -336.909 Base-Backbone interact. energy: -0.971 local terms energy: -369.957587 where: bonds (distance) C4'-P energy: -70.209 bonds (distance) P-C4' energy: -71.595 flat angles C4'-P-C4' energy: -79.942 flat angles P-C4'-P energy: -55.613 tors. eta vs tors. theta energy: -92.598 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1354.053039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.053039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.853039 (E_RNA) where: Base-Base interactions energy: -768.596 where: short stacking energy: -320.074 Base-Backbone interact. energy: -2.010 local terms energy: -342.246843 where: bonds (distance) C4'-P energy: -69.031 bonds (distance) P-C4' energy: -69.172 flat angles C4'-P-C4' energy: -76.253 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -83.736 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1319.128058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.128058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.728058 (E_RNA) where: Base-Base interactions energy: -730.577 where: short stacking energy: -307.510 Base-Backbone interact. energy: -1.967 local terms energy: -347.183975 where: bonds (distance) C4'-P energy: -69.914 bonds (distance) P-C4' energy: -72.327 flat angles C4'-P-C4' energy: -70.719 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -88.312 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1319.601689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.601689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.201689 (E_RNA) where: Base-Base interactions energy: -739.584 where: short stacking energy: -307.567 Base-Backbone interact. energy: -0.786 local terms energy: -339.831707 where: bonds (distance) C4'-P energy: -64.968 bonds (distance) P-C4' energy: -64.470 flat angles C4'-P-C4' energy: -73.314 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -92.558 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1264.361545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.361545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.761545 (E_RNA) where: Base-Base interactions energy: -713.114 where: short stacking energy: -296.253 Base-Backbone interact. energy: -1.771 local terms energy: -311.876290 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -56.290 flat angles C4'-P-C4' energy: -81.173 flat angles P-C4'-P energy: -57.374 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1250.583488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.583488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.183488 (E_RNA) where: Base-Base interactions energy: -672.993 where: short stacking energy: -274.181 Base-Backbone interact. energy: -0.188 local terms energy: -347.002575 where: bonds (distance) C4'-P energy: -60.567 bonds (distance) P-C4' energy: -83.352 flat angles C4'-P-C4' energy: -79.750 flat angles P-C4'-P energy: -42.789 tors. eta vs tors. theta energy: -80.545 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1564.221445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.221445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.021445 (E_RNA) where: Base-Base interactions energy: -891.273 where: short stacking energy: -383.694 Base-Backbone interact. energy: -3.453 local terms energy: -428.294736 where: bonds (distance) C4'-P energy: -82.783 bonds (distance) P-C4' energy: -75.962 flat angles C4'-P-C4' energy: -89.422 flat angles P-C4'-P energy: -68.281 tors. eta vs tors. theta energy: -111.846 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1553.095949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.095949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.095949 (E_RNA) where: Base-Base interactions energy: -902.803 where: short stacking energy: -380.581 Base-Backbone interact. energy: -0.673 local terms energy: -406.619943 where: bonds (distance) C4'-P energy: -74.673 bonds (distance) P-C4' energy: -74.019 flat angles C4'-P-C4' energy: -88.655 flat angles P-C4'-P energy: -56.809 tors. eta vs tors. theta energy: -112.464 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1538.341378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.341378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.141378 (E_RNA) where: Base-Base interactions energy: -901.110 where: short stacking energy: -388.713 Base-Backbone interact. energy: -1.892 local terms energy: -394.139020 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -69.962 flat angles C4'-P-C4' energy: -83.111 flat angles P-C4'-P energy: -55.412 tors. eta vs tors. theta energy: -117.667 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1445.393472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.393472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.193472 (E_RNA) where: Base-Base interactions energy: -834.107 where: short stacking energy: -346.890 Base-Backbone interact. energy: 0.398 local terms energy: -370.484584 where: bonds (distance) C4'-P energy: -73.281 bonds (distance) P-C4' energy: -76.407 flat angles C4'-P-C4' energy: -76.744 flat angles P-C4'-P energy: -55.104 tors. eta vs tors. theta energy: -88.948 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1426.602295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.602295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.802295 (E_RNA) where: Base-Base interactions energy: -826.232 where: short stacking energy: -358.005 Base-Backbone interact. energy: 0.107 local terms energy: -355.677488 where: bonds (distance) C4'-P energy: -68.539 bonds (distance) P-C4' energy: -72.468 flat angles C4'-P-C4' energy: -73.057 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -94.143 Dist. restrs. and SS energy: -244.800 (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: 144 Temperature: 1.150000 Total energy: -1375.425713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.425713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.825713 (E_RNA) where: Base-Base interactions energy: -792.396 where: short stacking energy: -339.925 Base-Backbone interact. energy: -2.291 local terms energy: -343.138638 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -66.935 flat angles C4'-P-C4' energy: -78.704 flat angles P-C4'-P energy: -49.323 tors. eta vs tors. theta energy: -87.252 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1324.719632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.719632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.119632 (E_RNA) where: Base-Base interactions energy: -770.139 where: short stacking energy: -314.681 Base-Backbone interact. energy: 0.469 local terms energy: -317.450100 where: bonds (distance) C4'-P energy: -64.611 bonds (distance) P-C4' energy: -61.915 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -45.869 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1322.384467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.384467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.584467 (E_RNA) where: Base-Base interactions energy: -738.902 where: short stacking energy: -302.727 Base-Backbone interact. energy: -3.975 local terms energy: -334.707797 where: bonds (distance) C4'-P energy: -69.793 bonds (distance) P-C4' energy: -62.643 flat angles C4'-P-C4' energy: -65.670 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -93.396 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1282.106880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.106880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.706880 (E_RNA) where: Base-Base interactions energy: -720.787 where: short stacking energy: -284.229 Base-Backbone interact. energy: -0.299 local terms energy: -321.620547 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -71.213 flat angles C4'-P-C4' energy: -77.322 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -73.452 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1253.860419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.860419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.860419 (E_RNA) where: Base-Base interactions energy: -688.285 where: short stacking energy: -276.825 Base-Backbone interact. energy: -2.183 local terms energy: -320.392139 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -60.225 flat angles C4'-P-C4' energy: -83.053 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1589.336245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.336245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.336245 (E_RNA) where: Base-Base interactions energy: -935.779 where: short stacking energy: -392.518 Base-Backbone interact. energy: -2.319 local terms energy: -408.237959 where: bonds (distance) C4'-P energy: -79.844 bonds (distance) P-C4' energy: -66.628 flat angles C4'-P-C4' energy: -92.279 flat angles P-C4'-P energy: -56.232 tors. eta vs tors. theta energy: -113.255 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1549.948185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.948185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.548185 (E_RNA) where: Base-Base interactions energy: -898.541 where: short stacking energy: -385.766 Base-Backbone interact. energy: -3.452 local terms energy: -408.554939 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -82.927 flat angles C4'-P-C4' energy: -82.817 flat angles P-C4'-P energy: -64.060 tors. eta vs tors. theta energy: -114.948 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1528.681048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.681048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.481048 (E_RNA) where: Base-Base interactions energy: -887.122 where: short stacking energy: -387.174 Base-Backbone interact. energy: -1.626 local terms energy: -398.733250 where: bonds (distance) C4'-P energy: -76.898 bonds (distance) P-C4' energy: -74.780 flat angles C4'-P-C4' energy: -77.293 flat angles P-C4'-P energy: -58.169 tors. eta vs tors. theta energy: -111.594 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1456.481866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.481866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.281866 (E_RNA) where: Base-Base interactions energy: -815.855 where: short stacking energy: -348.357 Base-Backbone interact. energy: -4.814 local terms energy: -394.613502 where: bonds (distance) C4'-P energy: -79.791 bonds (distance) P-C4' energy: -80.105 flat angles C4'-P-C4' energy: -86.435 flat angles P-C4'-P energy: -52.971 tors. eta vs tors. theta energy: -95.312 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1369.942398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.942398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.542398 (E_RNA) where: Base-Base interactions energy: -778.319 where: short stacking energy: -320.340 Base-Backbone interact. energy: -2.969 local terms energy: -349.254262 where: bonds (distance) C4'-P energy: -73.571 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -85.484 flat angles P-C4'-P energy: -50.924 tors. eta vs tors. theta energy: -76.120 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1407.185719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.185719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.985719 (E_RNA) where: Base-Base interactions energy: -780.595 where: short stacking energy: -333.016 Base-Backbone interact. energy: -1.901 local terms energy: -383.489754 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -81.792 flat angles C4'-P-C4' energy: -79.046 flat angles P-C4'-P energy: -52.938 tors. eta vs tors. theta energy: -87.129 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1306.953124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.953124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.753124 (E_RNA) where: Base-Base interactions energy: -723.647 where: short stacking energy: -304.368 Base-Backbone interact. energy: -0.409 local terms energy: -341.697078 where: bonds (distance) C4'-P energy: -68.721 bonds (distance) P-C4' energy: -71.567 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -78.880 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1300.638621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.638621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.438621 (E_RNA) where: Base-Base interactions energy: -751.745 where: short stacking energy: -318.298 Base-Backbone interact. energy: -0.790 local terms energy: -306.903588 where: bonds (distance) C4'-P energy: -65.748 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -65.832 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -83.511 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1276.197432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.197432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.197432 (E_RNA) where: Base-Base interactions energy: -735.426 where: short stacking energy: -305.607 Base-Backbone interact. energy: -1.696 local terms energy: -305.075860 where: bonds (distance) C4'-P energy: -55.042 bonds (distance) P-C4' energy: -58.547 flat angles C4'-P-C4' energy: -69.444 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -84.141 Dist. restrs. and SS energy: -234.000 (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: 145 Temperature: 1.350000 Total energy: -1263.252326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.252326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.252326 (E_RNA) where: Base-Base interactions energy: -727.809 where: short stacking energy: -295.992 Base-Backbone interact. energy: 0.314 local terms energy: -301.757403 where: bonds (distance) C4'-P energy: -56.917 bonds (distance) P-C4' energy: -59.544 flat angles C4'-P-C4' energy: -72.981 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -81.186 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1589.888587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.888587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.888587 (E_RNA) where: Base-Base interactions energy: -941.988 where: short stacking energy: -410.338 Base-Backbone interact. energy: -1.789 local terms energy: -403.111194 where: bonds (distance) C4'-P energy: -70.573 bonds (distance) P-C4' energy: -73.575 flat angles C4'-P-C4' energy: -84.232 flat angles P-C4'-P energy: -58.301 tors. eta vs tors. theta energy: -116.430 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1584.745365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.745365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.745365 (E_RNA) where: Base-Base interactions energy: -899.034 where: short stacking energy: -394.954 Base-Backbone interact. energy: -4.239 local terms energy: -438.471873 where: bonds (distance) C4'-P energy: -89.412 bonds (distance) P-C4' energy: -81.668 flat angles C4'-P-C4' energy: -83.596 flat angles P-C4'-P energy: -64.390 tors. eta vs tors. theta energy: -119.406 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1506.218055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.218055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.018055 (E_RNA) where: Base-Base interactions energy: -887.329 where: short stacking energy: -363.304 Base-Backbone interact. energy: -2.444 local terms energy: -375.244883 where: bonds (distance) C4'-P energy: -72.777 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -74.733 flat angles P-C4'-P energy: -58.289 tors. eta vs tors. theta energy: -109.573 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1431.567198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.567198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.167198 (E_RNA) where: Base-Base interactions energy: -821.171 where: short stacking energy: -343.364 Base-Backbone interact. energy: -1.002 local terms energy: -369.994225 where: bonds (distance) C4'-P energy: -75.967 bonds (distance) P-C4' energy: -80.547 flat angles C4'-P-C4' energy: -79.737 flat angles P-C4'-P energy: -48.157 tors. eta vs tors. theta energy: -85.586 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1411.875930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.875930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.675930 (E_RNA) where: Base-Base interactions energy: -811.022 where: short stacking energy: -356.105 Base-Backbone interact. energy: -3.002 local terms energy: -356.651435 where: bonds (distance) C4'-P energy: -72.662 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -76.541 flat angles P-C4'-P energy: -50.976 tors. eta vs tors. theta energy: -101.260 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1358.296078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.296078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.096078 (E_RNA) where: Base-Base interactions energy: -771.225 where: short stacking energy: -317.949 Base-Backbone interact. energy: -3.505 local terms energy: -342.366634 where: bonds (distance) C4'-P energy: -68.936 bonds (distance) P-C4' energy: -69.821 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -55.474 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1328.753101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.753101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.953101 (E_RNA) where: Base-Base interactions energy: -724.292 where: short stacking energy: -297.255 Base-Backbone interact. energy: -1.479 local terms energy: -358.181509 where: bonds (distance) C4'-P energy: -67.887 bonds (distance) P-C4' energy: -80.702 flat angles C4'-P-C4' energy: -80.833 flat angles P-C4'-P energy: -51.896 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1311.336472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.336472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.736472 (E_RNA) where: Base-Base interactions energy: -729.687 where: short stacking energy: -279.585 Base-Backbone interact. energy: 0.752 local terms energy: -344.801278 where: bonds (distance) C4'-P energy: -68.839 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -79.425 flat angles P-C4'-P energy: -48.277 tors. eta vs tors. theta energy: -80.087 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1263.403132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.403132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.003132 (E_RNA) where: Base-Base interactions energy: -703.075 where: short stacking energy: -269.270 Base-Backbone interact. energy: -1.225 local terms energy: -319.703066 where: bonds (distance) C4'-P energy: -58.301 bonds (distance) P-C4' energy: -59.832 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -59.356 tors. eta vs tors. theta energy: -83.204 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1218.660902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.660902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.460902 (E_RNA) where: Base-Base interactions energy: -662.398 where: short stacking energy: -265.395 Base-Backbone interact. energy: -1.878 local terms energy: -322.184991 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -68.454 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -54.744 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1586.813955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.813955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.613955 (E_RNA) where: Base-Base interactions energy: -920.413 where: short stacking energy: -375.540 Base-Backbone interact. energy: -5.094 local terms energy: -420.107187 where: bonds (distance) C4'-P energy: -87.963 bonds (distance) P-C4' energy: -80.423 flat angles C4'-P-C4' energy: -85.648 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -112.185 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1579.714386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.714386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.514386 (E_RNA) where: Base-Base interactions energy: -920.916 where: short stacking energy: -390.520 Base-Backbone interact. energy: -2.199 local terms energy: -415.399030 where: bonds (distance) C4'-P energy: -70.916 bonds (distance) P-C4' energy: -75.409 flat angles C4'-P-C4' energy: -78.434 flat angles P-C4'-P energy: -65.052 tors. eta vs tors. theta energy: -125.588 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1533.079044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.079044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.279044 (E_RNA) where: Base-Base interactions energy: -895.038 where: short stacking energy: -378.522 Base-Backbone interact. energy: -1.563 local terms energy: -391.677427 where: bonds (distance) C4'-P energy: -74.119 bonds (distance) P-C4' energy: -65.729 flat angles C4'-P-C4' energy: -79.386 flat angles P-C4'-P energy: -68.929 tors. eta vs tors. theta energy: -103.515 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1452.394840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.394840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.194840 (E_RNA) where: Base-Base interactions energy: -834.097 where: short stacking energy: -354.507 Base-Backbone interact. energy: -2.133 local terms energy: -374.965178 where: bonds (distance) C4'-P energy: -79.296 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -84.473 flat angles P-C4'-P energy: -41.833 tors. eta vs tors. theta energy: -101.632 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1415.925701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.925701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.925701 (E_RNA) where: Base-Base interactions energy: -809.456 where: short stacking energy: -335.053 Base-Backbone interact. energy: -4.036 local terms energy: -359.433800 where: bonds (distance) C4'-P energy: -71.663 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -74.485 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -98.015 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1371.520652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.520652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.120652 (E_RNA) where: Base-Base interactions energy: -770.565 where: short stacking energy: -321.858 Base-Backbone interact. energy: -0.842 local terms energy: -360.713961 where: bonds (distance) C4'-P energy: -73.930 bonds (distance) P-C4' energy: -77.624 flat angles C4'-P-C4' energy: -80.431 flat angles P-C4'-P energy: -46.719 tors. eta vs tors. theta energy: -82.011 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1305.034757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.034757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.834757 (E_RNA) where: Base-Base interactions energy: -741.745 where: short stacking energy: -312.605 Base-Backbone interact. energy: -2.303 local terms energy: -319.786522 where: bonds (distance) C4'-P energy: -69.984 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -73.227 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -77.724 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1309.555719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.555719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.955719 (E_RNA) where: Base-Base interactions energy: -746.503 where: short stacking energy: -314.769 Base-Backbone interact. energy: 0.855 local terms energy: -326.307636 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -67.883 flat angles C4'-P-C4' energy: -76.843 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -77.013 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1273.606768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.606768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.606768 (E_RNA) where: Base-Base interactions energy: -722.906 where: short stacking energy: -293.257 Base-Backbone interact. energy: -0.888 local terms energy: -315.812879 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -64.659 flat angles C4'-P-C4' energy: -71.023 flat angles P-C4'-P energy: -50.628 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: -234.000 (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: 147 Temperature: 1.350000 Total energy: -1245.793296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.793296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.193296 (E_RNA) where: Base-Base interactions energy: -710.416 where: short stacking energy: -278.141 Base-Backbone interact. energy: -0.064 local terms energy: -297.713617 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -65.594 flat angles C4'-P-C4' energy: -69.747 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -73.813 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1590.664839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.664839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.664839 (E_RNA) where: Base-Base interactions energy: -917.442 where: short stacking energy: -388.868 Base-Backbone interact. energy: -1.429 local terms energy: -428.793315 where: bonds (distance) C4'-P energy: -76.206 bonds (distance) P-C4' energy: -80.433 flat angles C4'-P-C4' energy: -89.672 flat angles P-C4'-P energy: -62.518 tors. eta vs tors. theta energy: -119.964 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1565.673353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.673353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.673353 (E_RNA) where: Base-Base interactions energy: -913.658 where: short stacking energy: -388.664 Base-Backbone interact. energy: -2.934 local terms energy: -406.081425 where: bonds (distance) C4'-P energy: -80.060 bonds (distance) P-C4' energy: -75.982 flat angles C4'-P-C4' energy: -90.349 flat angles P-C4'-P energy: -53.881 tors. eta vs tors. theta energy: -105.808 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1538.950571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.950571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.950571 (E_RNA) where: Base-Base interactions energy: -882.993 where: short stacking energy: -366.276 Base-Backbone interact. energy: -1.834 local terms energy: -411.123024 where: bonds (distance) C4'-P energy: -76.181 bonds (distance) P-C4' energy: -73.084 flat angles C4'-P-C4' energy: -84.122 flat angles P-C4'-P energy: -69.474 tors. eta vs tors. theta energy: -108.263 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1443.706880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.706880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.106880 (E_RNA) where: Base-Base interactions energy: -819.823 where: short stacking energy: -353.786 Base-Backbone interact. energy: -0.358 local terms energy: -385.926430 where: bonds (distance) C4'-P energy: -74.563 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -88.405 flat angles P-C4'-P energy: -57.119 tors. eta vs tors. theta energy: -103.902 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1433.116501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.116501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.916501 (E_RNA) where: Base-Base interactions energy: -835.249 where: short stacking energy: -340.783 Base-Backbone interact. energy: -2.054 local terms energy: -354.613665 where: bonds (distance) C4'-P energy: -68.262 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -88.043 flat angles P-C4'-P energy: -50.220 tors. eta vs tors. theta energy: -89.888 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1371.807361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.807361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.207361 (E_RNA) where: Base-Base interactions energy: -771.309 where: short stacking energy: -327.026 Base-Backbone interact. energy: -2.117 local terms energy: -360.780892 where: bonds (distance) C4'-P energy: -61.686 bonds (distance) P-C4' energy: -70.050 flat angles C4'-P-C4' energy: -79.641 flat angles P-C4'-P energy: -53.208 tors. eta vs tors. theta energy: -96.196 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1341.837130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.837130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.637130 (E_RNA) where: Base-Base interactions energy: -739.447 where: short stacking energy: -322.122 Base-Backbone interact. energy: -3.213 local terms energy: -357.977570 where: bonds (distance) C4'-P energy: -56.675 bonds (distance) P-C4' energy: -75.818 flat angles C4'-P-C4' energy: -79.145 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -93.898 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1274.778750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.778750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.378750 (E_RNA) where: Base-Base interactions energy: -719.700 where: short stacking energy: -282.866 Base-Backbone interact. energy: 1.185 local terms energy: -316.863865 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -70.342 flat angles C4'-P-C4' energy: -70.334 flat angles P-C4'-P energy: -45.949 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1258.344614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.344614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.544614 (E_RNA) where: Base-Base interactions energy: -721.064 where: short stacking energy: -294.244 Base-Backbone interact. energy: -2.156 local terms energy: -299.324175 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -59.485 flat angles C4'-P-C4' energy: -70.209 flat angles P-C4'-P energy: -51.764 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1272.044932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.044932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.644932 (E_RNA) where: Base-Base interactions energy: -718.643 where: short stacking energy: -302.355 Base-Backbone interact. energy: -4.951 local terms energy: -309.050837 where: bonds (distance) C4'-P energy: -63.830 bonds (distance) P-C4' energy: -59.328 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -72.875 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1595.914348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.914348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.914348 (E_RNA) where: Base-Base interactions energy: -940.201 where: short stacking energy: -409.819 Base-Backbone interact. energy: -1.488 local terms energy: -411.225521 where: bonds (distance) C4'-P energy: -69.448 bonds (distance) P-C4' energy: -65.428 flat angles C4'-P-C4' energy: -89.419 flat angles P-C4'-P energy: -69.277 tors. eta vs tors. theta energy: -117.653 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1552.069404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.069404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.869404 (E_RNA) where: Base-Base interactions energy: -910.940 where: short stacking energy: -381.497 Base-Backbone interact. energy: -1.717 local terms energy: -398.212684 where: bonds (distance) C4'-P energy: -81.405 bonds (distance) P-C4' energy: -81.652 flat angles C4'-P-C4' energy: -82.827 flat angles P-C4'-P energy: -50.482 tors. eta vs tors. theta energy: -101.847 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1542.353797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.353797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.353797 (E_RNA) where: Base-Base interactions energy: -905.807 where: short stacking energy: -391.187 Base-Backbone interact. energy: -1.716 local terms energy: -391.831281 where: bonds (distance) C4'-P energy: -71.064 bonds (distance) P-C4' energy: -72.348 flat angles C4'-P-C4' energy: -79.677 flat angles P-C4'-P energy: -63.347 tors. eta vs tors. theta energy: -105.395 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1456.378304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.378304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.978304 (E_RNA) where: Base-Base interactions energy: -834.916 where: short stacking energy: -353.512 Base-Backbone interact. energy: -1.386 local terms energy: -380.675757 where: bonds (distance) C4'-P energy: -65.733 bonds (distance) P-C4' energy: -67.617 flat angles C4'-P-C4' energy: -85.881 flat angles P-C4'-P energy: -53.726 tors. eta vs tors. theta energy: -107.719 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1381.921842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.921842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.521842 (E_RNA) where: Base-Base interactions energy: -795.774 where: short stacking energy: -326.848 Base-Backbone interact. energy: -1.165 local terms energy: -345.582998 where: bonds (distance) C4'-P energy: -66.965 bonds (distance) P-C4' energy: -71.213 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -53.218 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1351.867553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.867553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.067553 (E_RNA) where: Base-Base interactions energy: -768.345 where: short stacking energy: -322.677 Base-Backbone interact. energy: -1.689 local terms energy: -346.033284 where: bonds (distance) C4'-P energy: -62.824 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -83.034 flat angles P-C4'-P energy: -53.577 tors. eta vs tors. theta energy: -88.551 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1320.872448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.872448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.472448 (E_RNA) where: Base-Base interactions energy: -768.792 where: short stacking energy: -307.913 Base-Backbone interact. energy: -0.115 local terms energy: -312.565882 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -80.364 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1296.068762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.068762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.268762 (E_RNA) where: Base-Base interactions energy: -732.081 where: short stacking energy: -292.644 Base-Backbone interact. energy: -0.785 local terms energy: -327.402654 where: bonds (distance) C4'-P energy: -70.942 bonds (distance) P-C4' energy: -64.486 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -73.437 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1295.647953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.647953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.047953 (E_RNA) where: Base-Base interactions energy: -738.182 where: short stacking energy: -306.284 Base-Backbone interact. energy: -1.840 local terms energy: -318.026355 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -75.221 flat angles P-C4'-P energy: -52.459 tors. eta vs tors. theta energy: -85.830 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1271.637540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.637540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.837540 (E_RNA) where: Base-Base interactions energy: -740.885 where: short stacking energy: -302.637 Base-Backbone interact. energy: 1.188 local terms energy: -296.140891 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -67.281 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -63.675 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1602.318481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.318481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.318481 (E_RNA) where: Base-Base interactions energy: -929.917 where: short stacking energy: -399.297 Base-Backbone interact. energy: -0.924 local terms energy: -428.477072 where: bonds (distance) C4'-P energy: -72.674 bonds (distance) P-C4' energy: -80.843 flat angles C4'-P-C4' energy: -94.216 flat angles P-C4'-P energy: -64.699 tors. eta vs tors. theta energy: -116.044 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1561.059051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.059051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.059051 (E_RNA) where: Base-Base interactions energy: -931.014 where: short stacking energy: -383.917 Base-Backbone interact. energy: -0.875 local terms energy: -386.170743 where: bonds (distance) C4'-P energy: -71.155 bonds (distance) P-C4' energy: -77.384 flat angles C4'-P-C4' energy: -88.613 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -106.173 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1526.488121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.488121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.088121 (E_RNA) where: Base-Base interactions energy: -907.938 where: short stacking energy: -386.518 Base-Backbone interact. energy: -0.706 local terms energy: -378.444189 where: bonds (distance) C4'-P energy: -69.203 bonds (distance) P-C4' energy: -71.389 flat angles C4'-P-C4' energy: -80.568 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -103.177 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1439.076163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.076163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.276163 (E_RNA) where: Base-Base interactions energy: -814.092 where: short stacking energy: -346.778 Base-Backbone interact. energy: -2.505 local terms energy: -377.679361 where: bonds (distance) C4'-P energy: -69.931 bonds (distance) P-C4' energy: -73.988 flat angles C4'-P-C4' energy: -76.748 flat angles P-C4'-P energy: -60.928 tors. eta vs tors. theta energy: -96.084 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1371.766486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.766486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.766486 (E_RNA) where: Base-Base interactions energy: -771.028 where: short stacking energy: -321.973 Base-Backbone interact. energy: -1.344 local terms energy: -356.393879 where: bonds (distance) C4'-P energy: -65.204 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -77.698 flat angles P-C4'-P energy: -55.226 tors. eta vs tors. theta energy: -86.703 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1336.805038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.805038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.005038 (E_RNA) where: Base-Base interactions energy: -748.501 where: short stacking energy: -315.671 Base-Backbone interact. energy: -2.388 local terms energy: -350.116155 where: bonds (distance) C4'-P energy: -67.972 bonds (distance) P-C4' energy: -75.328 flat angles C4'-P-C4' energy: -79.964 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -74.786 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1322.064959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.064959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.264959 (E_RNA) where: Base-Base interactions energy: -770.346 where: short stacking energy: -322.337 Base-Backbone interact. energy: 0.485 local terms energy: -316.404042 where: bonds (distance) C4'-P energy: -57.379 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -71.140 flat angles P-C4'-P energy: -45.205 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1304.113539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.113539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.313539 (E_RNA) where: Base-Base interactions energy: -741.763 where: short stacking energy: -310.642 Base-Backbone interact. energy: 0.682 local terms energy: -318.232889 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -65.396 flat angles C4'-P-C4' energy: -69.227 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -87.831 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1294.713210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.713210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.313210 (E_RNA) where: Base-Base interactions energy: -723.602 where: short stacking energy: -298.308 Base-Backbone interact. energy: -1.348 local terms energy: -330.362375 where: bonds (distance) C4'-P energy: -61.654 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -74.497 flat angles P-C4'-P energy: -52.788 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1244.392987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.392987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.392987 (E_RNA) where: Base-Base interactions energy: -690.021 where: short stacking energy: -273.393 Base-Backbone interact. energy: -4.850 local terms energy: -315.521880 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -81.836 flat angles P-C4'-P energy: -60.881 tors. eta vs tors. theta energy: -68.845 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1595.182478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.182478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.782478 (E_RNA) where: Base-Base interactions energy: -934.074 where: short stacking energy: -413.852 Base-Backbone interact. energy: 0.469 local terms energy: -422.177182 where: bonds (distance) C4'-P energy: -78.353 bonds (distance) P-C4' energy: -80.902 flat angles C4'-P-C4' energy: -81.486 flat angles P-C4'-P energy: -67.122 tors. eta vs tors. theta energy: -114.314 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1579.746037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.746037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.946037 (E_RNA) where: Base-Base interactions energy: -926.467 where: short stacking energy: -391.082 Base-Backbone interact. energy: -3.230 local terms energy: -405.248362 where: bonds (distance) C4'-P energy: -72.297 bonds (distance) P-C4' energy: -75.711 flat angles C4'-P-C4' energy: -89.221 flat angles P-C4'-P energy: -55.543 tors. eta vs tors. theta energy: -112.477 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1522.815355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.815355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.815355 (E_RNA) where: Base-Base interactions energy: -887.410 where: short stacking energy: -363.754 Base-Backbone interact. energy: -2.530 local terms energy: -389.874909 where: bonds (distance) C4'-P energy: -73.279 bonds (distance) P-C4' energy: -70.171 flat angles C4'-P-C4' energy: -86.478 flat angles P-C4'-P energy: -55.717 tors. eta vs tors. theta energy: -104.230 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1430.800421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.800421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.800421 (E_RNA) where: Base-Base interactions energy: -827.878 where: short stacking energy: -346.318 Base-Backbone interact. energy: -3.987 local terms energy: -355.936081 where: bonds (distance) C4'-P energy: -66.071 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -74.155 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -93.078 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1394.759224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.759224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.759224 (E_RNA) where: Base-Base interactions energy: -785.221 where: short stacking energy: -335.582 Base-Backbone interact. energy: -1.972 local terms energy: -364.566150 where: bonds (distance) C4'-P energy: -65.956 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -57.569 tors. eta vs tors. theta energy: -96.048 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1378.465619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.465619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.265619 (E_RNA) where: Base-Base interactions energy: -794.586 where: short stacking energy: -322.188 Base-Backbone interact. energy: -2.421 local terms energy: -340.258546 where: bonds (distance) C4'-P energy: -68.602 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -81.658 flat angles P-C4'-P energy: -42.888 tors. eta vs tors. theta energy: -85.514 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1324.300006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.300006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.300006 (E_RNA) where: Base-Base interactions energy: -728.682 where: short stacking energy: -307.270 Base-Backbone interact. energy: -1.222 local terms energy: -351.395733 where: bonds (distance) C4'-P energy: -73.217 bonds (distance) P-C4' energy: -61.706 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -52.339 tors. eta vs tors. theta energy: -90.179 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1304.888303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.888303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.088303 (E_RNA) where: Base-Base interactions energy: -741.829 where: short stacking energy: -318.038 Base-Backbone interact. energy: -0.022 local terms energy: -327.236436 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -59.106 flat angles C4'-P-C4' energy: -81.817 flat angles P-C4'-P energy: -46.982 tors. eta vs tors. theta energy: -76.451 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1316.993151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.993151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.793151 (E_RNA) where: Base-Base interactions energy: -750.678 where: short stacking energy: -313.113 Base-Backbone interact. energy: -0.908 local terms energy: -333.207429 where: bonds (distance) C4'-P energy: -70.240 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -74.568 flat angles P-C4'-P energy: -51.735 tors. eta vs tors. theta energy: -80.764 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1239.070057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.070057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.670057 (E_RNA) where: Base-Base interactions energy: -693.102 where: short stacking energy: -272.254 Base-Backbone interact. energy: 0.468 local terms energy: -307.036421 where: bonds (distance) C4'-P energy: -80.208 bonds (distance) P-C4' energy: -71.617 flat angles C4'-P-C4' energy: -53.928 flat angles P-C4'-P energy: -38.682 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1585.213095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.213095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.413095 (E_RNA) where: Base-Base interactions energy: -932.336 where: short stacking energy: -389.241 Base-Backbone interact. energy: -1.412 local terms energy: -406.664755 where: bonds (distance) C4'-P energy: -77.448 bonds (distance) P-C4' energy: -75.947 flat angles C4'-P-C4' energy: -83.947 flat angles P-C4'-P energy: -58.667 tors. eta vs tors. theta energy: -110.655 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1572.272534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.272534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.072534 (E_RNA) where: Base-Base interactions energy: -923.226 where: short stacking energy: -387.260 Base-Backbone interact. energy: -4.568 local terms energy: -403.278052 where: bonds (distance) C4'-P energy: -71.249 bonds (distance) P-C4' energy: -73.873 flat angles C4'-P-C4' energy: -82.676 flat angles P-C4'-P energy: -65.384 tors. eta vs tors. theta energy: -110.096 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1529.390454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.390454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.590454 (E_RNA) where: Base-Base interactions energy: -864.732 where: short stacking energy: -374.518 Base-Backbone interact. energy: -1.340 local terms energy: -418.518986 where: bonds (distance) C4'-P energy: -79.911 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -81.098 flat angles P-C4'-P energy: -60.285 tors. eta vs tors. theta energy: -116.391 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1438.727177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.727177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.927177 (E_RNA) where: Base-Base interactions energy: -825.273 where: short stacking energy: -343.465 Base-Backbone interact. energy: -2.430 local terms energy: -366.223622 where: bonds (distance) C4'-P energy: -71.051 bonds (distance) P-C4' energy: -74.358 flat angles C4'-P-C4' energy: -79.319 flat angles P-C4'-P energy: -47.453 tors. eta vs tors. theta energy: -94.042 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1387.776897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.776897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.576897 (E_RNA) where: Base-Base interactions energy: -791.355 where: short stacking energy: -335.514 Base-Backbone interact. energy: -1.352 local terms energy: -353.870004 where: bonds (distance) C4'-P energy: -67.283 bonds (distance) P-C4' energy: -67.611 flat angles C4'-P-C4' energy: -81.611 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -92.885 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1384.422755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.422755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.222755 (E_RNA) where: Base-Base interactions energy: -790.117 where: short stacking energy: -339.256 Base-Backbone interact. energy: -0.868 local terms energy: -352.238244 where: bonds (distance) C4'-P energy: -70.344 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -81.874 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -94.693 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1324.216697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.216697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.016697 (E_RNA) where: Base-Base interactions energy: -750.770 where: short stacking energy: -298.392 Base-Backbone interact. energy: 5.404 local terms energy: -337.650806 where: bonds (distance) C4'-P energy: -64.075 bonds (distance) P-C4' energy: -66.125 flat angles C4'-P-C4' energy: -82.923 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -77.979 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1270.799609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.799609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.999609 (E_RNA) where: Base-Base interactions energy: -711.448 where: short stacking energy: -299.555 Base-Backbone interact. energy: -0.974 local terms energy: -322.576923 where: bonds (distance) C4'-P energy: -65.873 bonds (distance) P-C4' energy: -56.702 flat angles C4'-P-C4' energy: -76.740 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1258.308831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.308831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.108831 (E_RNA) where: Base-Base interactions energy: -712.578 where: short stacking energy: -287.775 Base-Backbone interact. energy: -2.125 local terms energy: -302.405377 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -68.870 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1214.636515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.636515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.836515 (E_RNA) where: Base-Base interactions energy: -676.886 where: short stacking energy: -270.307 Base-Backbone interact. energy: 1.880 local terms energy: -303.829725 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -70.463 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -79.723 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1571.716341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.716341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.716341 (E_RNA) where: Base-Base interactions energy: -919.796 where: short stacking energy: -388.786 Base-Backbone interact. energy: -0.805 local terms energy: -408.115626 where: bonds (distance) C4'-P energy: -69.261 bonds (distance) P-C4' energy: -70.843 flat angles C4'-P-C4' energy: -88.606 flat angles P-C4'-P energy: -64.281 tors. eta vs tors. theta energy: -115.125 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1590.476974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.476974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.276974 (E_RNA) where: Base-Base interactions energy: -927.023 where: short stacking energy: -406.675 Base-Backbone interact. energy: -1.425 local terms energy: -420.828875 where: bonds (distance) C4'-P energy: -71.772 bonds (distance) P-C4' energy: -82.760 flat angles C4'-P-C4' energy: -84.422 flat angles P-C4'-P energy: -67.213 tors. eta vs tors. theta energy: -114.661 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1530.413414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.413414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.613414 (E_RNA) where: Base-Base interactions energy: -900.690 where: short stacking energy: -376.477 Base-Backbone interact. energy: 0.500 local terms energy: -385.423410 where: bonds (distance) C4'-P energy: -75.371 bonds (distance) P-C4' energy: -62.195 flat angles C4'-P-C4' energy: -74.481 flat angles P-C4'-P energy: -60.079 tors. eta vs tors. theta energy: -113.298 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1452.013372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.013372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.813372 (E_RNA) where: Base-Base interactions energy: -834.581 where: short stacking energy: -350.630 Base-Backbone interact. energy: -2.705 local terms energy: -373.527450 where: bonds (distance) C4'-P energy: -72.125 bonds (distance) P-C4' energy: -63.010 flat angles C4'-P-C4' energy: -81.342 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -101.305 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1417.934872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.934872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.934872 (E_RNA) where: Base-Base interactions energy: -806.462 where: short stacking energy: -322.291 Base-Backbone interact. energy: -2.805 local terms energy: -365.667623 where: bonds (distance) C4'-P energy: -68.809 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -53.497 tors. eta vs tors. theta energy: -99.202 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1396.985352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.985352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.585352 (E_RNA) where: Base-Base interactions energy: -784.334 where: short stacking energy: -337.894 Base-Backbone interact. energy: 0.516 local terms energy: -373.767898 where: bonds (distance) C4'-P energy: -63.628 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -84.459 flat angles P-C4'-P energy: -54.515 tors. eta vs tors. theta energy: -98.275 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1311.985861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.985861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.985861 (E_RNA) where: Base-Base interactions energy: -730.285 where: short stacking energy: -310.407 Base-Backbone interact. energy: -1.084 local terms energy: -337.616486 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -80.800 flat angles P-C4'-P energy: -39.263 tors. eta vs tors. theta energy: -88.666 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1270.530937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.530937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.530937 (E_RNA) where: Base-Base interactions energy: -713.308 where: short stacking energy: -307.563 Base-Backbone interact. energy: 1.342 local terms energy: -324.564550 where: bonds (distance) C4'-P energy: -58.464 bonds (distance) P-C4' energy: -62.625 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -57.883 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1262.252635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.252635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.852635 (E_RNA) where: Base-Base interactions energy: -718.406 where: short stacking energy: -281.858 Base-Backbone interact. energy: 0.437 local terms energy: -304.883676 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -70.553 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -47.013 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1221.010439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.010439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.810439 (E_RNA) where: Base-Base interactions energy: -700.948 where: short stacking energy: -299.372 Base-Backbone interact. energy: 1.486 local terms energy: -280.348811 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -70.091 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -72.280 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1569.956378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.956378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.556378 (E_RNA) where: Base-Base interactions energy: -904.713 where: short stacking energy: -391.048 Base-Backbone interact. energy: -1.585 local terms energy: -424.257514 where: bonds (distance) C4'-P energy: -79.477 bonds (distance) P-C4' energy: -81.002 flat angles C4'-P-C4' energy: -90.147 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -115.900 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1561.540216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.540216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.540216 (E_RNA) where: Base-Base interactions energy: -902.406 where: short stacking energy: -375.948 Base-Backbone interact. energy: -1.542 local terms energy: -414.592126 where: bonds (distance) C4'-P energy: -73.955 bonds (distance) P-C4' energy: -85.134 flat angles C4'-P-C4' energy: -80.978 flat angles P-C4'-P energy: -66.718 tors. eta vs tors. theta energy: -107.808 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1517.342912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.342912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.342912 (E_RNA) where: Base-Base interactions energy: -860.583 where: short stacking energy: -361.421 Base-Backbone interact. energy: -2.099 local terms energy: -411.661119 where: bonds (distance) C4'-P energy: -75.527 bonds (distance) P-C4' energy: -71.917 flat angles C4'-P-C4' energy: -93.713 flat angles P-C4'-P energy: -65.432 tors. eta vs tors. theta energy: -105.072 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1424.611703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.611703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.611703 (E_RNA) where: Base-Base interactions energy: -823.306 where: short stacking energy: -365.139 Base-Backbone interact. energy: 2.118 local terms energy: -369.423544 where: bonds (distance) C4'-P energy: -75.231 bonds (distance) P-C4' energy: -70.088 flat angles C4'-P-C4' energy: -69.397 flat angles P-C4'-P energy: -62.368 tors. eta vs tors. theta energy: -92.340 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1406.865784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.865784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.865784 (E_RNA) where: Base-Base interactions energy: -814.224 where: short stacking energy: -333.847 Base-Backbone interact. energy: -1.213 local terms energy: -348.427954 where: bonds (distance) C4'-P energy: -73.124 bonds (distance) P-C4' energy: -65.886 flat angles C4'-P-C4' energy: -76.984 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -88.810 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1349.800091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.800091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.800091 (E_RNA) where: Base-Base interactions energy: -748.865 where: short stacking energy: -318.281 Base-Backbone interact. energy: -0.780 local terms energy: -357.155820 where: bonds (distance) C4'-P energy: -58.110 bonds (distance) P-C4' energy: -78.662 flat angles C4'-P-C4' energy: -83.055 flat angles P-C4'-P energy: -54.624 tors. eta vs tors. theta energy: -82.704 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1313.636970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.636970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.436970 (E_RNA) where: Base-Base interactions energy: -736.070 where: short stacking energy: -311.172 Base-Backbone interact. energy: -4.387 local terms energy: -331.980012 where: bonds (distance) C4'-P energy: -61.234 bonds (distance) P-C4' energy: -68.009 flat angles C4'-P-C4' energy: -74.941 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -74.774 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1317.644664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.644664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.444664 (E_RNA) where: Base-Base interactions energy: -740.382 where: short stacking energy: -316.330 Base-Backbone interact. energy: -0.893 local terms energy: -335.169560 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -58.202 flat angles C4'-P-C4' energy: -74.309 flat angles P-C4'-P energy: -55.075 tors. eta vs tors. theta energy: -93.780 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1276.792196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.792196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.592196 (E_RNA) where: Base-Base interactions energy: -726.152 where: short stacking energy: -298.443 Base-Backbone interact. energy: -2.636 local terms energy: -306.804518 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -66.273 flat angles C4'-P-C4' energy: -82.476 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1249.924949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.924949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.524949 (E_RNA) where: Base-Base interactions energy: -706.485 where: short stacking energy: -288.843 Base-Backbone interact. energy: 0.280 local terms energy: -304.319792 where: bonds (distance) C4'-P energy: -56.962 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -68.856 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -84.781 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1580.410701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.410701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.410701 (E_RNA) where: Base-Base interactions energy: -912.132 where: short stacking energy: -390.344 Base-Backbone interact. energy: -4.885 local terms energy: -420.393609 where: bonds (distance) C4'-P energy: -80.334 bonds (distance) P-C4' energy: -79.997 flat angles C4'-P-C4' energy: -87.373 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -115.338 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1558.468422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.468422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.468422 (E_RNA) where: Base-Base interactions energy: -908.513 where: short stacking energy: -380.667 Base-Backbone interact. energy: -2.234 local terms energy: -404.722141 where: bonds (distance) C4'-P energy: -66.682 bonds (distance) P-C4' energy: -75.796 flat angles C4'-P-C4' energy: -87.742 flat angles P-C4'-P energy: -61.650 tors. eta vs tors. theta energy: -112.853 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1513.763371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.763371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.563371 (E_RNA) where: Base-Base interactions energy: -882.064 where: short stacking energy: -361.363 Base-Backbone interact. energy: -4.608 local terms energy: -385.891188 where: bonds (distance) C4'-P energy: -76.065 bonds (distance) P-C4' energy: -72.989 flat angles C4'-P-C4' energy: -80.247 flat angles P-C4'-P energy: -51.858 tors. eta vs tors. theta energy: -104.733 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1422.522837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.522837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.522837 (E_RNA) where: Base-Base interactions energy: -811.500 where: short stacking energy: -330.580 Base-Backbone interact. energy: -0.158 local terms energy: -367.865662 where: bonds (distance) C4'-P energy: -62.286 bonds (distance) P-C4' energy: -68.806 flat angles C4'-P-C4' energy: -85.744 flat angles P-C4'-P energy: -56.727 tors. eta vs tors. theta energy: -94.302 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1382.495220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.495220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.295220 (E_RNA) where: Base-Base interactions energy: -781.836 where: short stacking energy: -330.126 Base-Backbone interact. energy: -3.596 local terms energy: -355.862719 where: bonds (distance) C4'-P energy: -75.045 bonds (distance) P-C4' energy: -68.192 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -54.697 tors. eta vs tors. theta energy: -84.911 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1347.012166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.012166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.212166 (E_RNA) where: Base-Base interactions energy: -776.889 where: short stacking energy: -312.505 Base-Backbone interact. energy: -2.282 local terms energy: -332.040924 where: bonds (distance) C4'-P energy: -63.188 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -80.814 flat angles P-C4'-P energy: -47.134 tors. eta vs tors. theta energy: -75.461 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1309.572012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.572012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.372012 (E_RNA) where: Base-Base interactions energy: -758.529 where: short stacking energy: -318.879 Base-Backbone interact. energy: -0.496 local terms energy: -309.347120 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -65.449 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -51.757 tors. eta vs tors. theta energy: -76.357 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1294.651968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.651968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.851968 (E_RNA) where: Base-Base interactions energy: -729.327 where: short stacking energy: -302.333 Base-Backbone interact. energy: -1.735 local terms energy: -318.790532 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -69.025 flat angles P-C4'-P energy: -52.933 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1257.965522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.965522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.565522 (E_RNA) where: Base-Base interactions energy: -698.970 where: short stacking energy: -281.646 Base-Backbone interact. energy: -1.842 local terms energy: -317.753174 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -74.303 flat angles C4'-P-C4' energy: -78.413 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -64.327 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1257.624851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.624851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.824851 (E_RNA) where: Base-Base interactions energy: -700.806 where: short stacking energy: -275.622 Base-Backbone interact. energy: -2.149 local terms energy: -318.869577 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1573.895577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.895577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.695577 (E_RNA) where: Base-Base interactions energy: -922.091 where: short stacking energy: -392.201 Base-Backbone interact. energy: -2.808 local terms energy: -407.796252 where: bonds (distance) C4'-P energy: -79.070 bonds (distance) P-C4' energy: -66.780 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -56.483 tors. eta vs tors. theta energy: -115.185 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1557.117491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.117491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.117491 (E_RNA) where: Base-Base interactions energy: -891.694 where: short stacking energy: -383.959 Base-Backbone interact. energy: -2.600 local terms energy: -419.824069 where: bonds (distance) C4'-P energy: -72.791 bonds (distance) P-C4' energy: -81.776 flat angles C4'-P-C4' energy: -90.633 flat angles P-C4'-P energy: -60.097 tors. eta vs tors. theta energy: -114.527 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1532.910926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.910926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.710926 (E_RNA) where: Base-Base interactions energy: -884.315 where: short stacking energy: -386.089 Base-Backbone interact. energy: -0.889 local terms energy: -406.506454 where: bonds (distance) C4'-P energy: -71.140 bonds (distance) P-C4' energy: -83.179 flat angles C4'-P-C4' energy: -88.672 flat angles P-C4'-P energy: -58.243 tors. eta vs tors. theta energy: -105.272 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1423.202231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.202231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.002231 (E_RNA) where: Base-Base interactions energy: -813.405 where: short stacking energy: -340.104 Base-Backbone interact. energy: -0.324 local terms energy: -368.273421 where: bonds (distance) C4'-P energy: -64.822 bonds (distance) P-C4' energy: -70.007 flat angles C4'-P-C4' energy: -75.468 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -103.410 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1383.858607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.858607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.658607 (E_RNA) where: Base-Base interactions energy: -777.726 where: short stacking energy: -330.143 Base-Backbone interact. energy: -2.975 local terms energy: -361.956905 where: bonds (distance) C4'-P energy: -68.312 bonds (distance) P-C4' energy: -66.224 flat angles C4'-P-C4' energy: -81.214 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -89.927 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1363.539101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.539101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.939101 (E_RNA) where: Base-Base interactions energy: -781.123 where: short stacking energy: -345.911 Base-Backbone interact. energy: -4.220 local terms energy: -340.596983 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -70.294 flat angles C4'-P-C4' energy: -72.366 flat angles P-C4'-P energy: -42.341 tors. eta vs tors. theta energy: -95.466 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1315.922029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.922029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.322029 (E_RNA) where: Base-Base interactions energy: -756.900 where: short stacking energy: -315.780 Base-Backbone interact. energy: -3.244 local terms energy: -318.177446 where: bonds (distance) C4'-P energy: -56.288 bonds (distance) P-C4' energy: -66.616 flat angles C4'-P-C4' energy: -62.939 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1300.221700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.221700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.621700 (E_RNA) where: Base-Base interactions energy: -729.558 where: short stacking energy: -305.262 Base-Backbone interact. energy: -1.196 local terms energy: -331.867904 where: bonds (distance) C4'-P energy: -68.460 bonds (distance) P-C4' energy: -62.873 flat angles C4'-P-C4' energy: -72.188 flat angles P-C4'-P energy: -49.540 tors. eta vs tors. theta energy: -78.807 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1274.336739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.336739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.136739 (E_RNA) where: Base-Base interactions energy: -713.740 where: short stacking energy: -286.797 Base-Backbone interact. energy: 3.137 local terms energy: -322.533036 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -84.735 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1254.027319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.027319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.627319 (E_RNA) where: Base-Base interactions energy: -701.905 where: short stacking energy: -297.534 Base-Backbone interact. energy: -2.866 local terms energy: -309.855704 where: bonds (distance) C4'-P energy: -62.420 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -76.162 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -89.365 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1587.903956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.903956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.303956 (E_RNA) where: Base-Base interactions energy: -942.014 where: short stacking energy: -411.962 Base-Backbone interact. energy: -1.995 local terms energy: -406.295373 where: bonds (distance) C4'-P energy: -73.751 bonds (distance) P-C4' energy: -74.554 flat angles C4'-P-C4' energy: -83.352 flat angles P-C4'-P energy: -58.803 tors. eta vs tors. theta energy: -115.835 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1549.304130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.304130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.104130 (E_RNA) where: Base-Base interactions energy: -896.060 where: short stacking energy: -372.266 Base-Backbone interact. energy: -1.118 local terms energy: -410.925573 where: bonds (distance) C4'-P energy: -73.540 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -92.585 flat angles P-C4'-P energy: -60.461 tors. eta vs tors. theta energy: -105.301 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1534.518033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.518033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.518033 (E_RNA) where: Base-Base interactions energy: -909.579 where: short stacking energy: -372.344 Base-Backbone interact. energy: -3.224 local terms energy: -378.715003 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -63.459 flat angles C4'-P-C4' energy: -91.113 flat angles P-C4'-P energy: -51.501 tors. eta vs tors. theta energy: -103.924 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1433.195587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.195587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.195587 (E_RNA) where: Base-Base interactions energy: -812.785 where: short stacking energy: -343.376 Base-Backbone interact. energy: -2.348 local terms energy: -375.061988 where: bonds (distance) C4'-P energy: -67.035 bonds (distance) P-C4' energy: -75.523 flat angles C4'-P-C4' energy: -77.511 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -98.847 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1387.672424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.672424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.472424 (E_RNA) where: Base-Base interactions energy: -808.000 where: short stacking energy: -341.392 Base-Backbone interact. energy: 2.106 local terms energy: -340.578069 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -58.382 flat angles C4'-P-C4' energy: -78.694 flat angles P-C4'-P energy: -46.920 tors. eta vs tors. theta energy: -91.226 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1378.779475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.779475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.579475 (E_RNA) where: Base-Base interactions energy: -797.104 where: short stacking energy: -328.422 Base-Backbone interact. energy: -1.336 local terms energy: -339.138950 where: bonds (distance) C4'-P energy: -66.854 bonds (distance) P-C4' energy: -63.899 flat angles C4'-P-C4' energy: -68.221 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -87.003 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1333.260100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.260100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.060100 (E_RNA) where: Base-Base interactions energy: -749.208 where: short stacking energy: -319.811 Base-Backbone interact. energy: -1.281 local terms energy: -341.571395 where: bonds (distance) C4'-P energy: -72.240 bonds (distance) P-C4' energy: -61.422 flat angles C4'-P-C4' energy: -75.056 flat angles P-C4'-P energy: -50.596 tors. eta vs tors. theta energy: -82.257 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1289.211444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.211444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.811444 (E_RNA) where: Base-Base interactions energy: -734.945 where: short stacking energy: -294.446 Base-Backbone interact. energy: -1.540 local terms energy: -313.326514 where: bonds (distance) C4'-P energy: -55.976 bonds (distance) P-C4' energy: -66.693 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -48.191 tors. eta vs tors. theta energy: -75.782 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1263.527594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.527594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.327594 (E_RNA) where: Base-Base interactions energy: -716.475 where: short stacking energy: -294.608 Base-Backbone interact. energy: -0.852 local terms energy: -305.000748 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -58.325 flat angles C4'-P-C4' energy: -64.858 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -73.471 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1255.460539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.460539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.660539 (E_RNA) where: Base-Base interactions energy: -705.938 where: short stacking energy: -276.435 Base-Backbone interact. energy: 0.692 local terms energy: -314.414513 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -64.552 flat angles C4'-P-C4' energy: -76.885 flat angles P-C4'-P energy: -42.272 tors. eta vs tors. theta energy: -69.333 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1595.057457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.057457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.057457 (E_RNA) where: Base-Base interactions energy: -937.353 where: short stacking energy: -408.587 Base-Backbone interact. energy: -1.783 local terms energy: -412.922341 where: bonds (distance) C4'-P energy: -74.822 bonds (distance) P-C4' energy: -65.224 flat angles C4'-P-C4' energy: -90.023 flat angles P-C4'-P energy: -66.209 tors. eta vs tors. theta energy: -116.645 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1551.964526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.964526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.964526 (E_RNA) where: Base-Base interactions energy: -901.685 where: short stacking energy: -390.163 Base-Backbone interact. energy: -0.561 local terms energy: -406.718830 where: bonds (distance) C4'-P energy: -76.415 bonds (distance) P-C4' energy: -80.101 flat angles C4'-P-C4' energy: -88.278 flat angles P-C4'-P energy: -59.507 tors. eta vs tors. theta energy: -102.418 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1531.168497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.168497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.368497 (E_RNA) where: Base-Base interactions energy: -898.580 where: short stacking energy: -365.098 Base-Backbone interact. energy: -2.114 local terms energy: -385.674483 where: bonds (distance) C4'-P energy: -64.102 bonds (distance) P-C4' energy: -78.071 flat angles C4'-P-C4' energy: -77.588 flat angles P-C4'-P energy: -60.562 tors. eta vs tors. theta energy: -105.352 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1422.674904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.674904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.874904 (E_RNA) where: Base-Base interactions energy: -817.415 where: short stacking energy: -344.347 Base-Backbone interact. energy: -1.624 local terms energy: -358.835902 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -70.859 flat angles C4'-P-C4' energy: -82.306 flat angles P-C4'-P energy: -58.494 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1406.169173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.169173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.769173 (E_RNA) where: Base-Base interactions energy: -797.983 where: short stacking energy: -336.256 Base-Backbone interact. energy: -1.466 local terms energy: -367.320772 where: bonds (distance) C4'-P energy: -71.344 bonds (distance) P-C4' energy: -62.317 flat angles C4'-P-C4' energy: -83.623 flat angles P-C4'-P energy: -49.966 tors. eta vs tors. theta energy: -100.071 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1367.081282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.081282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.681282 (E_RNA) where: Base-Base interactions energy: -787.828 where: short stacking energy: -326.315 Base-Backbone interact. energy: 1.155 local terms energy: -341.009137 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -45.049 tors. eta vs tors. theta energy: -87.229 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1322.493156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.493156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.293156 (E_RNA) where: Base-Base interactions energy: -744.258 where: short stacking energy: -305.648 Base-Backbone interact. energy: -3.156 local terms energy: -333.879758 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -77.934 flat angles C4'-P-C4' energy: -71.361 flat angles P-C4'-P energy: -54.046 tors. eta vs tors. theta energy: -81.693 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1283.308979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.308979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.108979 (E_RNA) where: Base-Base interactions energy: -718.024 where: short stacking energy: -304.987 Base-Backbone interact. energy: 1.970 local terms energy: -326.054704 where: bonds (distance) C4'-P energy: -62.996 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -73.358 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -81.785 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1282.485161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.485161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.485161 (E_RNA) where: Base-Base interactions energy: -719.329 where: short stacking energy: -307.462 Base-Backbone interact. energy: -1.193 local terms energy: -318.963709 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -62.098 flat angles C4'-P-C4' energy: -68.426 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -84.388 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1224.568499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.568499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.568499 (E_RNA) where: Base-Base interactions energy: -670.744 where: short stacking energy: -279.614 Base-Backbone interact. energy: -1.897 local terms energy: -317.927250 where: bonds (distance) C4'-P energy: -62.437 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -74.834 flat angles P-C4'-P energy: -44.658 tors. eta vs tors. theta energy: -77.724 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1604.308742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.308742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.108742 (E_RNA) where: Base-Base interactions energy: -936.566 where: short stacking energy: -396.205 Base-Backbone interact. energy: -2.249 local terms energy: -424.293563 where: bonds (distance) C4'-P energy: -78.317 bonds (distance) P-C4' energy: -82.624 flat angles C4'-P-C4' energy: -87.641 flat angles P-C4'-P energy: -61.350 tors. eta vs tors. theta energy: -114.362 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1527.679613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.679613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.879613 (E_RNA) where: Base-Base interactions energy: -889.354 where: short stacking energy: -377.876 Base-Backbone interact. energy: -1.683 local terms energy: -391.843004 where: bonds (distance) C4'-P energy: -70.314 bonds (distance) P-C4' energy: -88.470 flat angles C4'-P-C4' energy: -83.876 flat angles P-C4'-P energy: -53.846 tors. eta vs tors. theta energy: -95.336 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1552.207101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.207101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.807101 (E_RNA) where: Base-Base interactions energy: -895.395 where: short stacking energy: -387.562 Base-Backbone interact. energy: -3.102 local terms energy: -414.309985 where: bonds (distance) C4'-P energy: -74.282 bonds (distance) P-C4' energy: -73.067 flat angles C4'-P-C4' energy: -85.196 flat angles P-C4'-P energy: -66.210 tors. eta vs tors. theta energy: -115.555 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1447.060266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.060266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.060266 (E_RNA) where: Base-Base interactions energy: -827.773 where: short stacking energy: -351.706 Base-Backbone interact. energy: -2.334 local terms energy: -373.952686 where: bonds (distance) C4'-P energy: -67.544 bonds (distance) P-C4' energy: -68.131 flat angles C4'-P-C4' energy: -80.742 flat angles P-C4'-P energy: -54.065 tors. eta vs tors. theta energy: -103.470 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1398.943899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.943899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.943899 (E_RNA) where: Base-Base interactions energy: -807.112 where: short stacking energy: -340.233 Base-Backbone interact. energy: -2.553 local terms energy: -346.279321 where: bonds (distance) C4'-P energy: -67.833 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -74.329 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -97.257 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1343.697953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.697953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.297953 (E_RNA) where: Base-Base interactions energy: -770.574 where: short stacking energy: -317.949 Base-Backbone interact. energy: -1.057 local terms energy: -332.667227 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -52.560 flat angles C4'-P-C4' energy: -72.783 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -85.844 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1300.677814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.677814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.477814 (E_RNA) where: Base-Base interactions energy: -733.405 where: short stacking energy: -292.514 Base-Backbone interact. energy: 0.503 local terms energy: -335.576138 where: bonds (distance) C4'-P energy: -68.902 bonds (distance) P-C4' energy: -75.391 flat angles C4'-P-C4' energy: -76.730 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -82.245 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1358.345292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.345292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.145292 (E_RNA) where: Base-Base interactions energy: -771.917 where: short stacking energy: -318.527 Base-Backbone interact. energy: -1.434 local terms energy: -343.794702 where: bonds (distance) C4'-P energy: -64.149 bonds (distance) P-C4' energy: -80.871 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -80.213 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1235.192921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.192921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.792921 (E_RNA) where: Base-Base interactions energy: -715.333 where: short stacking energy: -287.619 Base-Backbone interact. energy: -3.713 local terms energy: -276.746358 where: bonds (distance) C4'-P energy: -55.067 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -38.760 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1238.009630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.009630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.809630 (E_RNA) where: Base-Base interactions energy: -704.288 where: short stacking energy: -285.690 Base-Backbone interact. energy: 0.884 local terms energy: -293.405869 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -73.634 flat angles P-C4'-P energy: -37.400 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1607.361356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.361356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.361356 (E_RNA) where: Base-Base interactions energy: -936.717 where: short stacking energy: -389.050 Base-Backbone interact. energy: -4.986 local terms energy: -422.658335 where: bonds (distance) C4'-P energy: -73.707 bonds (distance) P-C4' energy: -77.991 flat angles C4'-P-C4' energy: -89.857 flat angles P-C4'-P energy: -61.958 tors. eta vs tors. theta energy: -119.146 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1533.329771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.329771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.329771 (E_RNA) where: Base-Base interactions energy: -885.642 where: short stacking energy: -383.912 Base-Backbone interact. energy: -1.806 local terms energy: -402.880949 where: bonds (distance) C4'-P energy: -73.926 bonds (distance) P-C4' energy: -81.550 flat angles C4'-P-C4' energy: -91.745 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -97.678 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1546.904599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.904599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.104599 (E_RNA) where: Base-Base interactions energy: -896.652 where: short stacking energy: -385.790 Base-Backbone interact. energy: -5.201 local terms energy: -400.251242 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -69.181 flat angles C4'-P-C4' energy: -85.140 flat angles P-C4'-P energy: -58.474 tors. eta vs tors. theta energy: -118.301 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1455.995268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.995268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.995268 (E_RNA) where: Base-Base interactions energy: -827.292 where: short stacking energy: -359.281 Base-Backbone interact. energy: -1.096 local terms energy: -384.606853 where: bonds (distance) C4'-P energy: -71.058 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -92.455 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -98.231 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1422.287087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.287087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.087087 (E_RNA) where: Base-Base interactions energy: -818.149 where: short stacking energy: -358.018 Base-Backbone interact. energy: -3.161 local terms energy: -359.776740 where: bonds (distance) C4'-P energy: -73.668 bonds (distance) P-C4' energy: -69.478 flat angles C4'-P-C4' energy: -78.100 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -97.668 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1355.572956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.572956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.372956 (E_RNA) where: Base-Base interactions energy: -764.643 where: short stacking energy: -313.063 Base-Backbone interact. energy: -1.390 local terms energy: -348.340648 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -70.636 flat angles C4'-P-C4' energy: -84.633 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -86.198 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1342.629056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.629056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.629056 (E_RNA) where: Base-Base interactions energy: -764.686 where: short stacking energy: -312.505 Base-Backbone interact. energy: -1.304 local terms energy: -333.638864 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -69.379 flat angles C4'-P-C4' energy: -76.516 flat angles P-C4'-P energy: -53.729 tors. eta vs tors. theta energy: -84.910 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1291.093932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.093932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.093932 (E_RNA) where: Base-Base interactions energy: -718.628 where: short stacking energy: -297.928 Base-Backbone interact. energy: -3.007 local terms energy: -326.458639 where: bonds (distance) C4'-P energy: -62.155 bonds (distance) P-C4' energy: -61.968 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -79.071 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1270.779285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.779285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.379285 (E_RNA) where: Base-Base interactions energy: -720.831 where: short stacking energy: -287.831 Base-Backbone interact. energy: -1.500 local terms energy: -309.048469 where: bonds (distance) C4'-P energy: -69.193 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -65.527 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -78.723 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1228.645681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.645681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.045681 (E_RNA) where: Base-Base interactions energy: -695.760 where: short stacking energy: -283.465 Base-Backbone interact. energy: 0.259 local terms energy: -295.544813 where: bonds (distance) C4'-P energy: -59.597 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -69.819 flat angles P-C4'-P energy: -41.178 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1604.842160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.842160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.642160 (E_RNA) where: Base-Base interactions energy: -941.406 where: short stacking energy: -415.133 Base-Backbone interact. energy: -3.210 local terms energy: -419.026110 where: bonds (distance) C4'-P energy: -70.920 bonds (distance) P-C4' energy: -76.530 flat angles C4'-P-C4' energy: -91.890 flat angles P-C4'-P energy: -55.249 tors. eta vs tors. theta energy: -124.436 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1569.648752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.648752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.648752 (E_RNA) where: Base-Base interactions energy: -904.093 where: short stacking energy: -393.588 Base-Backbone interact. energy: -1.458 local terms energy: -421.097855 where: bonds (distance) C4'-P energy: -71.716 bonds (distance) P-C4' energy: -79.143 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -59.000 tors. eta vs tors. theta energy: -121.576 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1534.558566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.558566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.758566 (E_RNA) where: Base-Base interactions energy: -888.353 where: short stacking energy: -377.994 Base-Backbone interact. energy: -1.566 local terms energy: -399.839615 where: bonds (distance) C4'-P energy: -72.203 bonds (distance) P-C4' energy: -81.548 flat angles C4'-P-C4' energy: -78.790 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -112.500 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1459.618135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.618135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.618135 (E_RNA) where: Base-Base interactions energy: -839.374 where: short stacking energy: -368.243 Base-Backbone interact. energy: -2.499 local terms energy: -374.745359 where: bonds (distance) C4'-P energy: -64.874 bonds (distance) P-C4' energy: -70.815 flat angles C4'-P-C4' energy: -89.238 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -111.458 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1407.296771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.296771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.296771 (E_RNA) where: Base-Base interactions energy: -800.017 where: short stacking energy: -333.383 Base-Backbone interact. energy: -1.949 local terms energy: -362.330376 where: bonds (distance) C4'-P energy: -62.789 bonds (distance) P-C4' energy: -69.505 flat angles C4'-P-C4' energy: -77.628 flat angles P-C4'-P energy: -65.490 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1361.124661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.124661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.324661 (E_RNA) where: Base-Base interactions energy: -797.186 where: short stacking energy: -340.258 Base-Backbone interact. energy: -2.156 local terms energy: -325.981950 where: bonds (distance) C4'-P energy: -59.242 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -93.619 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1354.649030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.649030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.049030 (E_RNA) where: Base-Base interactions energy: -768.084 where: short stacking energy: -319.707 Base-Backbone interact. energy: -1.677 local terms energy: -347.287747 where: bonds (distance) C4'-P energy: -56.890 bonds (distance) P-C4' energy: -70.568 flat angles C4'-P-C4' energy: -78.054 flat angles P-C4'-P energy: -50.634 tors. eta vs tors. theta energy: -91.141 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1261.825103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.825103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.425103 (E_RNA) where: Base-Base interactions energy: -693.466 where: short stacking energy: -289.687 Base-Backbone interact. energy: 1.213 local terms energy: -330.172422 where: bonds (distance) C4'-P energy: -66.810 bonds (distance) P-C4' energy: -65.018 flat angles C4'-P-C4' energy: -79.344 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -73.253 Dist. restrs. and SS energy: -239.400 (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: 161 Temperature: 1.300000 Total energy: -1280.855198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.855198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.655198 (E_RNA) where: Base-Base interactions energy: -712.887 where: short stacking energy: -302.035 Base-Backbone interact. energy: -0.810 local terms energy: -325.958277 where: bonds (distance) C4'-P energy: -55.542 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -79.265 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1248.201176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.201176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.801176 (E_RNA) where: Base-Base interactions energy: -705.002 where: short stacking energy: -283.550 Base-Backbone interact. energy: -0.108 local terms energy: -312.691609 where: bonds (distance) C4'-P energy: -70.592 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -71.174 flat angles P-C4'-P energy: -56.311 tors. eta vs tors. theta energy: -71.757 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1597.952289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.952289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.152289 (E_RNA) where: Base-Base interactions energy: -917.207 where: short stacking energy: -398.035 Base-Backbone interact. energy: -3.884 local terms energy: -432.061371 where: bonds (distance) C4'-P energy: -74.054 bonds (distance) P-C4' energy: -80.167 flat angles C4'-P-C4' energy: -86.236 flat angles P-C4'-P energy: -70.762 tors. eta vs tors. theta energy: -120.843 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1577.000828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.000828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.800828 (E_RNA) where: Base-Base interactions energy: -923.700 where: short stacking energy: -394.442 Base-Backbone interact. energy: -0.591 local terms energy: -411.508969 where: bonds (distance) C4'-P energy: -76.606 bonds (distance) P-C4' energy: -78.589 flat angles C4'-P-C4' energy: -87.786 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -116.789 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1532.687759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.687759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.487759 (E_RNA) where: Base-Base interactions energy: -904.532 where: short stacking energy: -382.181 Base-Backbone interact. energy: -2.759 local terms energy: -384.197258 where: bonds (distance) C4'-P energy: -63.848 bonds (distance) P-C4' energy: -73.457 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -111.004 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1437.564036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.564036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.964036 (E_RNA) where: Base-Base interactions energy: -817.110 where: short stacking energy: -333.273 Base-Backbone interact. energy: 0.798 local terms energy: -383.652070 where: bonds (distance) C4'-P energy: -81.070 bonds (distance) P-C4' energy: -72.124 flat angles C4'-P-C4' energy: -86.066 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -99.410 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1396.087425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.087425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.287425 (E_RNA) where: Base-Base interactions energy: -800.685 where: short stacking energy: -324.675 Base-Backbone interact. energy: -3.424 local terms energy: -347.178434 where: bonds (distance) C4'-P energy: -64.122 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -53.792 tors. eta vs tors. theta energy: -93.473 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1350.851715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.851715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.451715 (E_RNA) where: Base-Base interactions energy: -748.812 where: short stacking energy: -310.661 Base-Backbone interact. energy: -1.805 local terms energy: -360.834579 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -74.190 flat angles C4'-P-C4' energy: -83.994 flat angles P-C4'-P energy: -55.480 tors. eta vs tors. theta energy: -82.684 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1319.661852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.661852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.661852 (E_RNA) where: Base-Base interactions energy: -723.152 where: short stacking energy: -298.659 Base-Backbone interact. energy: -2.094 local terms energy: -351.415875 where: bonds (distance) C4'-P energy: -71.664 bonds (distance) P-C4' energy: -77.065 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -46.459 tors. eta vs tors. theta energy: -85.101 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1338.095580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.095580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.695580 (E_RNA) where: Base-Base interactions energy: -767.549 where: short stacking energy: -300.343 Base-Backbone interact. energy: -3.138 local terms energy: -328.009385 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -65.967 flat angles C4'-P-C4' energy: -75.654 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -81.300 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1277.973063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.973063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.373063 (E_RNA) where: Base-Base interactions energy: -718.845 where: short stacking energy: -282.793 Base-Backbone interact. energy: -3.914 local terms energy: -317.614368 where: bonds (distance) C4'-P energy: -52.121 bonds (distance) P-C4' energy: -64.343 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -82.187 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1246.336946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.336946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.736946 (E_RNA) where: Base-Base interactions energy: -682.160 where: short stacking energy: -291.213 Base-Backbone interact. energy: -1.022 local terms energy: -325.554531 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -62.927 flat angles C4'-P-C4' energy: -78.940 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1586.494821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.494821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.694821 (E_RNA) where: Base-Base interactions energy: -921.181 where: short stacking energy: -392.914 Base-Backbone interact. energy: -2.210 local terms energy: -418.303947 where: bonds (distance) C4'-P energy: -72.280 bonds (distance) P-C4' energy: -73.249 flat angles C4'-P-C4' energy: -83.578 flat angles P-C4'-P energy: -67.768 tors. eta vs tors. theta energy: -121.430 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1567.954373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.954373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.754373 (E_RNA) where: Base-Base interactions energy: -916.537 where: short stacking energy: -389.404 Base-Backbone interact. energy: 0.167 local terms energy: -410.385227 where: bonds (distance) C4'-P energy: -74.546 bonds (distance) P-C4' energy: -77.195 flat angles C4'-P-C4' energy: -88.788 flat angles P-C4'-P energy: -55.859 tors. eta vs tors. theta energy: -113.997 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1565.232966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.232966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.232966 (E_RNA) where: Base-Base interactions energy: -911.847 where: short stacking energy: -390.506 Base-Backbone interact. energy: -6.159 local terms energy: -404.226491 where: bonds (distance) C4'-P energy: -71.966 bonds (distance) P-C4' energy: -75.513 flat angles C4'-P-C4' energy: -81.398 flat angles P-C4'-P energy: -60.466 tors. eta vs tors. theta energy: -114.883 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1460.006863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.006863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.606863 (E_RNA) where: Base-Base interactions energy: -826.947 where: short stacking energy: -365.705 Base-Backbone interact. energy: -2.277 local terms energy: -391.382687 where: bonds (distance) C4'-P energy: -69.611 bonds (distance) P-C4' energy: -82.248 flat angles C4'-P-C4' energy: -89.944 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -104.124 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1384.121167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.121167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.121167 (E_RNA) where: Base-Base interactions energy: -761.797 where: short stacking energy: -324.263 Base-Backbone interact. energy: -3.755 local terms energy: -375.569569 where: bonds (distance) C4'-P energy: -76.050 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -75.478 flat angles P-C4'-P energy: -61.121 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1355.307455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.307455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.507455 (E_RNA) where: Base-Base interactions energy: -777.909 where: short stacking energy: -325.796 Base-Backbone interact. energy: 1.208 local terms energy: -333.806547 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -63.488 flat angles C4'-P-C4' energy: -69.820 flat angles P-C4'-P energy: -52.618 tors. eta vs tors. theta energy: -93.426 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1351.367623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.367623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.167623 (E_RNA) where: Base-Base interactions energy: -772.523 where: short stacking energy: -331.020 Base-Backbone interact. energy: -2.775 local terms energy: -334.868637 where: bonds (distance) C4'-P energy: -69.709 bonds (distance) P-C4' energy: -62.976 flat angles C4'-P-C4' energy: -77.634 flat angles P-C4'-P energy: -43.774 tors. eta vs tors. theta energy: -80.775 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1341.913693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.913693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.513693 (E_RNA) where: Base-Base interactions energy: -753.443 where: short stacking energy: -306.093 Base-Backbone interact. energy: 0.556 local terms energy: -349.626669 where: bonds (distance) C4'-P energy: -77.219 bonds (distance) P-C4' energy: -65.766 flat angles C4'-P-C4' energy: -72.966 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -91.381 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1319.741757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.741757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.141757 (E_RNA) where: Base-Base interactions energy: -752.940 where: short stacking energy: -311.712 Base-Backbone interact. energy: 0.690 local terms energy: -329.891988 where: bonds (distance) C4'-P energy: -60.851 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -75.875 flat angles P-C4'-P energy: -46.682 tors. eta vs tors. theta energy: -87.658 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1270.928109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.928109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.128109 (E_RNA) where: Base-Base interactions energy: -726.142 where: short stacking energy: -301.413 Base-Backbone interact. energy: 0.870 local terms energy: -309.855958 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -83.913 flat angles P-C4'-P energy: -39.510 tors. eta vs tors. theta energy: -73.574 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1609.276480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.276480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.276480 (E_RNA) where: Base-Base interactions energy: -936.491 where: short stacking energy: -414.222 Base-Backbone interact. energy: -5.664 local terms energy: -424.121624 where: bonds (distance) C4'-P energy: -77.540 bonds (distance) P-C4' energy: -77.951 flat angles C4'-P-C4' energy: -78.240 flat angles P-C4'-P energy: -70.641 tors. eta vs tors. theta energy: -119.749 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1586.962435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.962435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.962435 (E_RNA) where: Base-Base interactions energy: -933.684 where: short stacking energy: -414.244 Base-Backbone interact. energy: -3.210 local terms energy: -407.067715 where: bonds (distance) C4'-P energy: -81.247 bonds (distance) P-C4' energy: -69.461 flat angles C4'-P-C4' energy: -83.636 flat angles P-C4'-P energy: -56.357 tors. eta vs tors. theta energy: -116.367 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1541.684994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.684994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.484994 (E_RNA) where: Base-Base interactions energy: -896.508 where: short stacking energy: -377.874 Base-Backbone interact. energy: -3.618 local terms energy: -400.358804 where: bonds (distance) C4'-P energy: -69.397 bonds (distance) P-C4' energy: -68.230 flat angles C4'-P-C4' energy: -82.248 flat angles P-C4'-P energy: -66.992 tors. eta vs tors. theta energy: -113.492 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1444.675477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.675477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.075477 (E_RNA) where: Base-Base interactions energy: -829.295 where: short stacking energy: -368.320 Base-Backbone interact. energy: -1.380 local terms energy: -376.400036 where: bonds (distance) C4'-P energy: -72.926 bonds (distance) P-C4' energy: -67.578 flat angles C4'-P-C4' energy: -74.246 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -107.010 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1392.079050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.079050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.279050 (E_RNA) where: Base-Base interactions energy: -793.382 where: short stacking energy: -322.517 Base-Backbone interact. energy: -2.521 local terms energy: -360.376675 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -65.325 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -60.240 tors. eta vs tors. theta energy: -90.064 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1335.154816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.154816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.354816 (E_RNA) where: Base-Base interactions energy: -757.466 where: short stacking energy: -324.589 Base-Backbone interact. energy: -1.340 local terms energy: -331.548473 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -74.184 flat angles C4'-P-C4' energy: -75.289 flat angles P-C4'-P energy: -44.953 tors. eta vs tors. theta energy: -81.117 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1352.862761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.862761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.062761 (E_RNA) where: Base-Base interactions energy: -763.008 where: short stacking energy: -313.287 Base-Backbone interact. energy: -3.574 local terms energy: -341.480579 where: bonds (distance) C4'-P energy: -75.422 bonds (distance) P-C4' energy: -64.142 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -86.950 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1306.980152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.980152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.780152 (E_RNA) where: Base-Base interactions energy: -738.837 where: short stacking energy: -308.895 Base-Backbone interact. energy: -0.949 local terms energy: -325.994184 where: bonds (distance) C4'-P energy: -58.380 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -69.883 flat angles P-C4'-P energy: -49.175 tors. eta vs tors. theta energy: -92.622 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1269.556124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.556124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.556124 (E_RNA) where: Base-Base interactions energy: -715.689 where: short stacking energy: -297.183 Base-Backbone interact. energy: -0.397 local terms energy: -310.469712 where: bonds (distance) C4'-P energy: -59.864 bonds (distance) P-C4' energy: -63.724 flat angles C4'-P-C4' energy: -69.029 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -84.467 Dist. restrs. and SS energy: -243.000 (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: 164 Temperature: 1.350000 Total energy: -1242.436445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.436445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.036445 (E_RNA) where: Base-Base interactions energy: -714.060 where: short stacking energy: -287.531 Base-Backbone interact. energy: 0.049 local terms energy: -289.024962 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1601.359140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.359140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.359140 (E_RNA) where: Base-Base interactions energy: -950.396 where: short stacking energy: -396.007 Base-Backbone interact. energy: -0.891 local terms energy: -407.072299 where: bonds (distance) C4'-P energy: -72.567 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -85.933 flat angles P-C4'-P energy: -50.619 tors. eta vs tors. theta energy: -118.348 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1566.512949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.512949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.512949 (E_RNA) where: Base-Base interactions energy: -911.077 where: short stacking energy: -381.659 Base-Backbone interact. energy: -1.519 local terms energy: -410.917287 where: bonds (distance) C4'-P energy: -75.109 bonds (distance) P-C4' energy: -78.260 flat angles C4'-P-C4' energy: -83.427 flat angles P-C4'-P energy: -59.021 tors. eta vs tors. theta energy: -115.101 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1543.017968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.017968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.017968 (E_RNA) where: Base-Base interactions energy: -892.716 where: short stacking energy: -376.407 Base-Backbone interact. energy: -3.465 local terms energy: -403.836663 where: bonds (distance) C4'-P energy: -81.720 bonds (distance) P-C4' energy: -72.930 flat angles C4'-P-C4' energy: -88.273 flat angles P-C4'-P energy: -53.423 tors. eta vs tors. theta energy: -107.491 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1435.128832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.128832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.928832 (E_RNA) where: Base-Base interactions energy: -819.952 where: short stacking energy: -367.582 Base-Backbone interact. energy: -1.209 local terms energy: -372.767450 where: bonds (distance) C4'-P energy: -77.026 bonds (distance) P-C4' energy: -71.527 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -48.655 tors. eta vs tors. theta energy: -98.380 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1387.943903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.943903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.943903 (E_RNA) where: Base-Base interactions energy: -781.059 where: short stacking energy: -334.389 Base-Backbone interact. energy: -0.151 local terms energy: -363.733893 where: bonds (distance) C4'-P energy: -71.516 bonds (distance) P-C4' energy: -74.253 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -46.279 tors. eta vs tors. theta energy: -96.266 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1341.010396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.010396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.810396 (E_RNA) where: Base-Base interactions energy: -752.971 where: short stacking energy: -300.175 Base-Backbone interact. energy: -0.898 local terms energy: -345.941091 where: bonds (distance) C4'-P energy: -69.958 bonds (distance) P-C4' energy: -73.986 flat angles C4'-P-C4' energy: -80.302 flat angles P-C4'-P energy: -51.786 tors. eta vs tors. theta energy: -69.910 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1358.574606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.574606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.374606 (E_RNA) where: Base-Base interactions energy: -780.355 where: short stacking energy: -323.170 Base-Backbone interact. energy: 0.194 local terms energy: -337.214439 where: bonds (distance) C4'-P energy: -66.028 bonds (distance) P-C4' energy: -75.516 flat angles C4'-P-C4' energy: -73.007 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -84.908 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1305.480233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.480233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.480233 (E_RNA) where: Base-Base interactions energy: -734.814 where: short stacking energy: -307.227 Base-Backbone interact. energy: -1.580 local terms energy: -335.086045 where: bonds (distance) C4'-P energy: -69.557 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -83.607 flat angles P-C4'-P energy: -44.149 tors. eta vs tors. theta energy: -78.613 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1316.678362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.678362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.478362 (E_RNA) where: Base-Base interactions energy: -743.487 where: short stacking energy: -305.174 Base-Backbone interact. energy: -2.851 local terms energy: -329.139807 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -71.660 flat angles C4'-P-C4' energy: -81.263 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -70.955 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1233.508500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.508500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.108500 (E_RNA) where: Base-Base interactions energy: -709.972 where: short stacking energy: -286.719 Base-Backbone interact. energy: -0.733 local terms energy: -283.403503 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -64.114 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -72.256 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1582.989726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.989726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.589726 (E_RNA) where: Base-Base interactions energy: -934.687 where: short stacking energy: -408.201 Base-Backbone interact. energy: -1.937 local terms energy: -406.965963 where: bonds (distance) C4'-P energy: -71.899 bonds (distance) P-C4' energy: -74.224 flat angles C4'-P-C4' energy: -84.839 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -112.897 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1583.656173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.656173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.056173 (E_RNA) where: Base-Base interactions energy: -942.543 where: short stacking energy: -387.578 Base-Backbone interact. energy: -2.765 local terms energy: -400.747821 where: bonds (distance) C4'-P energy: -71.548 bonds (distance) P-C4' energy: -69.291 flat angles C4'-P-C4' energy: -85.762 flat angles P-C4'-P energy: -60.125 tors. eta vs tors. theta energy: -114.023 Dist. restrs. and SS energy: -237.600 (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: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1521.439875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.439875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.239875 (E_RNA) where: Base-Base interactions energy: -883.517 where: short stacking energy: -369.692 Base-Backbone interact. energy: -1.895 local terms energy: -394.828490 where: bonds (distance) C4'-P energy: -74.323 bonds (distance) P-C4' energy: -71.112 flat angles C4'-P-C4' energy: -85.977 flat angles P-C4'-P energy: -64.354 tors. eta vs tors. theta energy: -99.062 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1406.755232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.755232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.355232 (E_RNA) where: Base-Base interactions energy: -798.909 where: short stacking energy: -350.384 Base-Backbone interact. energy: -2.743 local terms energy: -365.702998 where: bonds (distance) C4'-P energy: -74.491 bonds (distance) P-C4' energy: -66.544 flat angles C4'-P-C4' energy: -78.838 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -97.242 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1399.521617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.521617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.121617 (E_RNA) where: Base-Base interactions energy: -791.665 where: short stacking energy: -341.379 Base-Backbone interact. energy: -1.498 local terms energy: -366.957993 where: bonds (distance) C4'-P energy: -85.864 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -75.536 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -99.716 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1354.285705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.285705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.285705 (E_RNA) where: Base-Base interactions energy: -760.897 where: short stacking energy: -316.424 Base-Backbone interact. energy: -3.438 local terms energy: -346.951142 where: bonds (distance) C4'-P energy: -64.615 bonds (distance) P-C4' energy: -75.760 flat angles C4'-P-C4' energy: -67.023 flat angles P-C4'-P energy: -52.824 tors. eta vs tors. theta energy: -86.729 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1335.811194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.811194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.411194 (E_RNA) where: Base-Base interactions energy: -754.432 where: short stacking energy: -307.685 Base-Backbone interact. energy: -1.269 local terms energy: -340.710850 where: bonds (distance) C4'-P energy: -67.844 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -74.824 flat angles P-C4'-P energy: -48.859 tors. eta vs tors. theta energy: -83.631 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1291.845180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.845180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.045180 (E_RNA) where: Base-Base interactions energy: -732.815 where: short stacking energy: -293.782 Base-Backbone interact. energy: -1.428 local terms energy: -321.801859 where: bonds (distance) C4'-P energy: -73.833 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -78.959 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1253.924713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.924713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.124713 (E_RNA) where: Base-Base interactions energy: -686.855 where: short stacking energy: -297.442 Base-Backbone interact. energy: -1.247 local terms energy: -330.022785 where: bonds (distance) C4'-P energy: -70.513 bonds (distance) P-C4' energy: -63.705 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -45.383 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1245.904594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.904594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.704594 (E_RNA) where: Base-Base interactions energy: -722.548 where: short stacking energy: -285.847 Base-Backbone interact. energy: -2.259 local terms energy: -279.897978 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -60.987 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1605.183753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.183753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.183753 (E_RNA) where: Base-Base interactions energy: -940.488 where: short stacking energy: -410.950 Base-Backbone interact. energy: -2.260 local terms energy: -419.435340 where: bonds (distance) C4'-P energy: -72.663 bonds (distance) P-C4' energy: -76.468 flat angles C4'-P-C4' energy: -87.671 flat angles P-C4'-P energy: -61.930 tors. eta vs tors. theta energy: -120.704 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1591.142672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.142672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.742672 (E_RNA) where: Base-Base interactions energy: -935.067 where: short stacking energy: -409.425 Base-Backbone interact. energy: -4.389 local terms energy: -412.287025 where: bonds (distance) C4'-P energy: -78.116 bonds (distance) P-C4' energy: -71.979 flat angles C4'-P-C4' energy: -82.249 flat angles P-C4'-P energy: -57.044 tors. eta vs tors. theta energy: -122.900 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1547.566182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.566182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.566182 (E_RNA) where: Base-Base interactions energy: -917.920 where: short stacking energy: -366.729 Base-Backbone interact. energy: -1.611 local terms energy: -385.034658 where: bonds (distance) C4'-P energy: -72.079 bonds (distance) P-C4' energy: -69.855 flat angles C4'-P-C4' energy: -79.210 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -111.579 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1394.101764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.101764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.901764 (E_RNA) where: Base-Base interactions energy: -778.767 where: short stacking energy: -326.694 Base-Backbone interact. energy: 1.903 local terms energy: -376.037266 where: bonds (distance) C4'-P energy: -76.575 bonds (distance) P-C4' energy: -66.975 flat angles C4'-P-C4' energy: -86.692 flat angles P-C4'-P energy: -48.815 tors. eta vs tors. theta energy: -96.980 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1391.398090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.398090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.998090 (E_RNA) where: Base-Base interactions energy: -787.966 where: short stacking energy: -333.659 Base-Backbone interact. energy: -1.724 local terms energy: -362.307841 where: bonds (distance) C4'-P energy: -65.695 bonds (distance) P-C4' energy: -75.784 flat angles C4'-P-C4' energy: -77.193 flat angles P-C4'-P energy: -51.483 tors. eta vs tors. theta energy: -92.153 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1350.538894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.538894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.738894 (E_RNA) where: Base-Base interactions energy: -768.629 where: short stacking energy: -324.341 Base-Backbone interact. energy: -1.612 local terms energy: -344.497995 where: bonds (distance) C4'-P energy: -63.019 bonds (distance) P-C4' energy: -67.147 flat angles C4'-P-C4' energy: -78.070 flat angles P-C4'-P energy: -51.810 tors. eta vs tors. theta energy: -84.451 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1348.552878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.552878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.552878 (E_RNA) where: Base-Base interactions energy: -758.174 where: short stacking energy: -318.378 Base-Backbone interact. energy: -2.745 local terms energy: -344.634309 where: bonds (distance) C4'-P energy: -57.409 bonds (distance) P-C4' energy: -73.459 flat angles C4'-P-C4' energy: -76.895 flat angles P-C4'-P energy: -39.698 tors. eta vs tors. theta energy: -97.173 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1310.701113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.701113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.101113 (E_RNA) where: Base-Base interactions energy: -757.224 where: short stacking energy: -327.572 Base-Backbone interact. energy: -0.140 local terms energy: -315.736967 where: bonds (distance) C4'-P energy: -57.565 bonds (distance) P-C4' energy: -58.041 flat angles C4'-P-C4' energy: -64.626 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -93.106 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1245.539308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.539308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.139308 (E_RNA) where: Base-Base interactions energy: -697.256 where: short stacking energy: -273.001 Base-Backbone interact. energy: -1.721 local terms energy: -307.162327 where: bonds (distance) C4'-P energy: -57.831 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -72.522 flat angles P-C4'-P energy: -45.800 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1253.161673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.161673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.961673 (E_RNA) where: Base-Base interactions energy: -719.143 where: short stacking energy: -305.548 Base-Backbone interact. energy: 5.431 local terms energy: -298.248805 where: bonds (distance) C4'-P energy: -64.914 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -81.854 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1602.430766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.430766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.230766 (E_RNA) where: Base-Base interactions energy: -937.385 where: short stacking energy: -415.237 Base-Backbone interact. energy: -3.741 local terms energy: -420.104803 where: bonds (distance) C4'-P energy: -77.616 bonds (distance) P-C4' energy: -80.849 flat angles C4'-P-C4' energy: -80.140 flat angles P-C4'-P energy: -61.206 tors. eta vs tors. theta energy: -120.294 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1557.308000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.308000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.708000 (E_RNA) where: Base-Base interactions energy: -918.878 where: short stacking energy: -384.802 Base-Backbone interact. energy: -1.189 local terms energy: -399.641124 where: bonds (distance) C4'-P energy: -70.478 bonds (distance) P-C4' energy: -64.546 flat angles C4'-P-C4' energy: -91.384 flat angles P-C4'-P energy: -55.590 tors. eta vs tors. theta energy: -117.643 Dist. restrs. and SS energy: -237.600 (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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1512.353582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.353582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.353582 (E_RNA) where: Base-Base interactions energy: -884.641 where: short stacking energy: -371.878 Base-Backbone interact. energy: -0.453 local terms energy: -384.259923 where: bonds (distance) C4'-P energy: -63.282 bonds (distance) P-C4' energy: -80.665 flat angles C4'-P-C4' energy: -84.395 flat angles P-C4'-P energy: -44.369 tors. eta vs tors. theta energy: -111.549 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1427.487816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.487816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.487816 (E_RNA) where: Base-Base interactions energy: -821.114 where: short stacking energy: -339.985 Base-Backbone interact. energy: -1.062 local terms energy: -362.311261 where: bonds (distance) C4'-P energy: -59.991 bonds (distance) P-C4' energy: -76.540 flat angles C4'-P-C4' energy: -74.478 flat angles P-C4'-P energy: -48.941 tors. eta vs tors. theta energy: -102.361 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1398.527701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.527701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.327701 (E_RNA) where: Base-Base interactions energy: -815.958 where: short stacking energy: -349.494 Base-Backbone interact. energy: -4.865 local terms energy: -336.505015 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -75.241 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -92.218 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1367.411258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.411258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.411258 (E_RNA) where: Base-Base interactions energy: -774.813 where: short stacking energy: -322.320 Base-Backbone interact. energy: 1.278 local terms energy: -350.877215 where: bonds (distance) C4'-P energy: -66.798 bonds (distance) P-C4' energy: -65.403 flat angles C4'-P-C4' energy: -75.051 flat angles P-C4'-P energy: -50.827 tors. eta vs tors. theta energy: -92.798 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1312.143593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.143593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.943593 (E_RNA) where: Base-Base interactions energy: -722.589 where: short stacking energy: -302.957 Base-Backbone interact. energy: -2.147 local terms energy: -346.207605 where: bonds (distance) C4'-P energy: -80.762 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -78.338 flat angles P-C4'-P energy: -56.944 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1287.287349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.287349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.487349 (E_RNA) where: Base-Base interactions energy: -718.972 where: short stacking energy: -300.643 Base-Backbone interact. energy: 2.104 local terms energy: -334.619470 where: bonds (distance) C4'-P energy: -68.866 bonds (distance) P-C4' energy: -71.363 flat angles C4'-P-C4' energy: -70.744 flat angles P-C4'-P energy: -49.598 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1276.982952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.982952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.582952 (E_RNA) where: Base-Base interactions energy: -729.558 where: short stacking energy: -299.469 Base-Backbone interact. energy: 0.776 local terms energy: -317.800818 where: bonds (distance) C4'-P energy: -64.922 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -73.996 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -82.272 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1245.001672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.001672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.601672 (E_RNA) where: Base-Base interactions energy: -680.904 where: short stacking energy: -274.211 Base-Backbone interact. energy: -0.265 local terms energy: -324.433209 where: bonds (distance) C4'-P energy: -73.265 bonds (distance) P-C4' energy: -67.179 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -47.914 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1607.926454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.926454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.726454 (E_RNA) where: Base-Base interactions energy: -941.759 where: short stacking energy: -397.473 Base-Backbone interact. energy: -1.772 local terms energy: -423.194939 where: bonds (distance) C4'-P energy: -88.998 bonds (distance) P-C4' energy: -70.765 flat angles C4'-P-C4' energy: -80.276 flat angles P-C4'-P energy: -69.776 tors. eta vs tors. theta energy: -113.380 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1545.188311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.188311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.588311 (E_RNA) where: Base-Base interactions energy: -896.956 where: short stacking energy: -385.895 Base-Backbone interact. energy: -1.303 local terms energy: -409.329275 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -79.319 flat angles C4'-P-C4' energy: -86.099 flat angles P-C4'-P energy: -62.307 tors. eta vs tors. theta energy: -104.587 Dist. restrs. and SS energy: -237.600 (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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1525.114782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.114782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.914782 (E_RNA) where: Base-Base interactions energy: -901.137 where: short stacking energy: -377.494 Base-Backbone interact. energy: -3.693 local terms energy: -379.084972 where: bonds (distance) C4'-P energy: -68.061 bonds (distance) P-C4' energy: -70.216 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -61.780 tors. eta vs tors. theta energy: -98.681 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1425.378739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.378739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.178739 (E_RNA) where: Base-Base interactions energy: -812.504 where: short stacking energy: -313.685 Base-Backbone interact. energy: -2.325 local terms energy: -369.349609 where: bonds (distance) C4'-P energy: -80.105 bonds (distance) P-C4' energy: -71.716 flat angles C4'-P-C4' energy: -76.804 flat angles P-C4'-P energy: -48.895 tors. eta vs tors. theta energy: -91.830 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1399.917082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.917082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.117082 (E_RNA) where: Base-Base interactions energy: -771.287 where: short stacking energy: -328.719 Base-Backbone interact. energy: -3.277 local terms energy: -380.552947 where: bonds (distance) C4'-P energy: -72.329 bonds (distance) P-C4' energy: -81.838 flat angles C4'-P-C4' energy: -89.709 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -90.525 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1368.252034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.252034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.252034 (E_RNA) where: Base-Base interactions energy: -776.420 where: short stacking energy: -337.834 Base-Backbone interact. energy: -1.004 local terms energy: -347.827553 where: bonds (distance) C4'-P energy: -61.806 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -42.982 tors. eta vs tors. theta energy: -98.982 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1356.948529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.948529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.748529 (E_RNA) where: Base-Base interactions energy: -770.935 where: short stacking energy: -321.112 Base-Backbone interact. energy: -0.591 local terms energy: -344.222260 where: bonds (distance) C4'-P energy: -61.145 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -81.560 flat angles P-C4'-P energy: -62.143 tors. eta vs tors. theta energy: -90.193 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1294.449278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.449278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.249278 (E_RNA) where: Base-Base interactions energy: -738.308 where: short stacking energy: -304.796 Base-Backbone interact. energy: 0.624 local terms energy: -315.565856 where: bonds (distance) C4'-P energy: -72.828 bonds (distance) P-C4' energy: -63.519 flat angles C4'-P-C4' energy: -63.205 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -81.328 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1258.650721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.650721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.850721 (E_RNA) where: Base-Base interactions energy: -717.156 where: short stacking energy: -294.111 Base-Backbone interact. energy: -1.289 local terms energy: -304.405450 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -56.303 tors. eta vs tors. theta energy: -90.981 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1236.493407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.493407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.493407 (E_RNA) where: Base-Base interactions energy: -706.239 where: short stacking energy: -288.914 Base-Backbone interact. energy: -2.095 local terms energy: -294.159459 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -67.266 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1603.784057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.784057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.784057 (E_RNA) where: Base-Base interactions energy: -936.380 where: short stacking energy: -406.160 Base-Backbone interact. energy: 1.024 local terms energy: -425.427797 where: bonds (distance) C4'-P energy: -78.961 bonds (distance) P-C4' energy: -81.012 flat angles C4'-P-C4' energy: -83.796 flat angles P-C4'-P energy: -59.380 tors. eta vs tors. theta energy: -122.279 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1569.376238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.376238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.176238 (E_RNA) where: Base-Base interactions energy: -918.343 where: short stacking energy: -403.141 Base-Backbone interact. energy: -3.074 local terms energy: -406.759299 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -83.480 flat angles C4'-P-C4' energy: -83.212 flat angles P-C4'-P energy: -51.739 tors. eta vs tors. theta energy: -119.479 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1530.998828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.998828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.198828 (E_RNA) where: Base-Base interactions energy: -909.611 where: short stacking energy: -395.402 Base-Backbone interact. energy: -0.825 local terms energy: -375.762567 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -62.819 flat angles C4'-P-C4' energy: -90.643 flat angles P-C4'-P energy: -54.868 tors. eta vs tors. theta energy: -107.450 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1425.270880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.270880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.270880 (E_RNA) where: Base-Base interactions energy: -801.966 where: short stacking energy: -341.229 Base-Backbone interact. energy: -2.683 local terms energy: -377.621894 where: bonds (distance) C4'-P energy: -74.449 bonds (distance) P-C4' energy: -72.790 flat angles C4'-P-C4' energy: -85.950 flat angles P-C4'-P energy: -55.037 tors. eta vs tors. theta energy: -89.396 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1397.232688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.232688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.032688 (E_RNA) where: Base-Base interactions energy: -782.876 where: short stacking energy: -327.583 Base-Backbone interact. energy: -1.932 local terms energy: -371.224260 where: bonds (distance) C4'-P energy: -61.460 bonds (distance) P-C4' energy: -75.218 flat angles C4'-P-C4' energy: -73.496 flat angles P-C4'-P energy: -65.392 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1343.195601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.195601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.795601 (E_RNA) where: Base-Base interactions energy: -770.630 where: short stacking energy: -324.670 Base-Backbone interact. energy: -2.420 local terms energy: -330.744910 where: bonds (distance) C4'-P energy: -67.427 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -69.898 flat angles P-C4'-P energy: -46.907 tors. eta vs tors. theta energy: -78.348 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1347.360912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.360912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.160912 (E_RNA) where: Base-Base interactions energy: -762.373 where: short stacking energy: -312.419 Base-Backbone interact. energy: 0.689 local terms energy: -344.477220 where: bonds (distance) C4'-P energy: -67.289 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -80.239 flat angles P-C4'-P energy: -48.971 tors. eta vs tors. theta energy: -87.710 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1299.742868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.742868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.142868 (E_RNA) where: Base-Base interactions energy: -727.106 where: short stacking energy: -289.826 Base-Backbone interact. energy: -1.806 local terms energy: -333.230686 where: bonds (distance) C4'-P energy: -62.263 bonds (distance) P-C4' energy: -75.906 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -83.395 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1292.824725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.624725 (E_RNA) where: Base-Base interactions energy: -737.532 where: short stacking energy: -288.075 Base-Backbone interact. energy: -1.851 local terms energy: -312.242424 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -79.166 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -81.552 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1223.535762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.535762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.535762 (E_RNA) where: Base-Base interactions energy: -696.138 where: short stacking energy: -279.429 Base-Backbone interact. energy: -0.002 local terms energy: -293.396594 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -59.751 flat angles C4'-P-C4' energy: -75.897 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1624.288079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.288079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.888079 (E_RNA) where: Base-Base interactions energy: -942.471 where: short stacking energy: -384.395 Base-Backbone interact. energy: -2.281 local terms energy: -440.136262 where: bonds (distance) C4'-P energy: -83.989 bonds (distance) P-C4' energy: -77.807 flat angles C4'-P-C4' energy: -92.600 flat angles P-C4'-P energy: -67.615 tors. eta vs tors. theta energy: -118.126 Dist. restrs. and SS energy: -239.400 (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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1585.288642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.288642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.488642 (E_RNA) where: Base-Base interactions energy: -921.799 where: short stacking energy: -401.940 Base-Backbone interact. energy: -0.558 local terms energy: -418.131445 where: bonds (distance) C4'-P energy: -75.829 bonds (distance) P-C4' energy: -76.954 flat angles C4'-P-C4' energy: -89.605 flat angles P-C4'-P energy: -60.571 tors. eta vs tors. theta energy: -115.173 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1545.011682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.011682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.211682 (E_RNA) where: Base-Base interactions energy: -928.063 where: short stacking energy: -393.644 Base-Backbone interact. energy: -0.802 local terms energy: -371.347205 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -79.818 flat angles C4'-P-C4' energy: -79.994 flat angles P-C4'-P energy: -46.972 tors. eta vs tors. theta energy: -106.720 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1416.213747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.213747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.613747 (E_RNA) where: Base-Base interactions energy: -792.592 where: short stacking energy: -326.048 Base-Backbone interact. energy: -1.700 local terms energy: -384.321265 where: bonds (distance) C4'-P energy: -74.548 bonds (distance) P-C4' energy: -79.311 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -58.094 tors. eta vs tors. theta energy: -93.768 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1403.859160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.859160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.059160 (E_RNA) where: Base-Base interactions energy: -787.828 where: short stacking energy: -327.056 Base-Backbone interact. energy: -1.470 local terms energy: -369.761978 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -71.542 flat angles C4'-P-C4' energy: -87.208 flat angles P-C4'-P energy: -63.839 tors. eta vs tors. theta energy: -92.218 Dist. restrs. and SS energy: -244.800 (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: 171 Temperature: 1.150000 Total energy: -1387.468719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.468719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.468719 (E_RNA) where: Base-Base interactions energy: -779.810 where: short stacking energy: -334.994 Base-Backbone interact. energy: -1.684 local terms energy: -362.974910 where: bonds (distance) C4'-P energy: -60.055 bonds (distance) P-C4' energy: -76.561 flat angles C4'-P-C4' energy: -83.094 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -107.258 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1313.671998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.671998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.871998 (E_RNA) where: Base-Base interactions energy: -739.744 where: short stacking energy: -311.715 Base-Backbone interact. energy: -4.037 local terms energy: -334.090970 where: bonds (distance) C4'-P energy: -57.828 bonds (distance) P-C4' energy: -54.857 flat angles C4'-P-C4' energy: -75.465 flat angles P-C4'-P energy: -57.891 tors. eta vs tors. theta energy: -88.051 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1319.751562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.751562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.551562 (E_RNA) where: Base-Base interactions energy: -746.634 where: short stacking energy: -321.408 Base-Backbone interact. energy: -4.283 local terms energy: -327.634980 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -68.741 flat angles C4'-P-C4' energy: -71.642 flat angles P-C4'-P energy: -50.165 tors. eta vs tors. theta energy: -87.581 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1270.638186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.638186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.838186 (E_RNA) where: Base-Base interactions energy: -724.226 where: short stacking energy: -301.365 Base-Backbone interact. energy: -1.027 local terms energy: -309.584839 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -66.225 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1209.617933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.617933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.017933 (E_RNA) where: Base-Base interactions energy: -681.134 where: short stacking energy: -273.572 Base-Backbone interact. energy: -0.757 local terms energy: -290.126978 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -64.345 flat angles C4'-P-C4' energy: -69.210 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1626.308597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.308597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.108597 (E_RNA) where: Base-Base interactions energy: -969.432 where: short stacking energy: -405.745 Base-Backbone interact. energy: -4.860 local terms energy: -410.815674 where: bonds (distance) C4'-P energy: -65.760 bonds (distance) P-C4' energy: -72.830 flat angles C4'-P-C4' energy: -82.688 flat angles P-C4'-P energy: -65.622 tors. eta vs tors. theta energy: -123.916 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1589.499755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.499755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.299755 (E_RNA) where: Base-Base interactions energy: -927.877 where: short stacking energy: -394.076 Base-Backbone interact. energy: -3.558 local terms energy: -416.864323 where: bonds (distance) C4'-P energy: -66.783 bonds (distance) P-C4' energy: -83.054 flat angles C4'-P-C4' energy: -84.641 flat angles P-C4'-P energy: -67.396 tors. eta vs tors. theta energy: -114.992 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1530.657020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.657020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.257020 (E_RNA) where: Base-Base interactions energy: -890.623 where: short stacking energy: -368.759 Base-Backbone interact. energy: -1.059 local terms energy: -399.575566 where: bonds (distance) C4'-P energy: -82.175 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -79.678 flat angles P-C4'-P energy: -55.127 tors. eta vs tors. theta energy: -109.366 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1447.239793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.239793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.039793 (E_RNA) where: Base-Base interactions energy: -832.511 where: short stacking energy: -351.393 Base-Backbone interact. energy: -3.288 local terms energy: -370.240737 where: bonds (distance) C4'-P energy: -70.320 bonds (distance) P-C4' energy: -64.440 flat angles C4'-P-C4' energy: -85.801 flat angles P-C4'-P energy: -46.842 tors. eta vs tors. theta energy: -102.838 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1406.689684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.689684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.089684 (E_RNA) where: Base-Base interactions energy: -810.254 where: short stacking energy: -339.272 Base-Backbone interact. energy: -4.122 local terms energy: -354.713539 where: bonds (distance) C4'-P energy: -72.648 bonds (distance) P-C4' energy: -64.347 flat angles C4'-P-C4' energy: -78.090 flat angles P-C4'-P energy: -43.564 tors. eta vs tors. theta energy: -96.064 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1361.345696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.345696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.945696 (E_RNA) where: Base-Base interactions energy: -779.111 where: short stacking energy: -318.940 Base-Backbone interact. energy: 1.268 local terms energy: -344.102298 where: bonds (distance) C4'-P energy: -64.586 bonds (distance) P-C4' energy: -60.799 flat angles C4'-P-C4' energy: -73.545 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -89.636 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1328.982741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.982741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.382741 (E_RNA) where: Base-Base interactions energy: -746.164 where: short stacking energy: -307.232 Base-Backbone interact. energy: -0.796 local terms energy: -353.422313 where: bonds (distance) C4'-P energy: -70.912 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -83.379 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -76.260 Dist. restrs. and SS energy: -228.600 (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: 172 Temperature: 1.250000 Total energy: -1280.140745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.140745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.340745 (E_RNA) where: Base-Base interactions energy: -735.466 where: short stacking energy: -304.906 Base-Backbone interact. energy: -1.017 local terms energy: -307.858183 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -60.568 flat angles C4'-P-C4' energy: -76.453 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -76.583 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1271.442380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.442380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.842380 (E_RNA) where: Base-Base interactions energy: -720.655 where: short stacking energy: -289.602 Base-Backbone interact. energy: 3.785 local terms energy: -316.972914 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -70.223 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -76.289 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1206.577256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.577256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.177256 (E_RNA) where: Base-Base interactions energy: -667.007 where: short stacking energy: -262.694 Base-Backbone interact. energy: -0.741 local terms energy: -299.429064 where: bonds (distance) C4'-P energy: -70.248 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1621.761440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.761440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.761440 (E_RNA) where: Base-Base interactions energy: -938.980 where: short stacking energy: -408.559 Base-Backbone interact. energy: -1.515 local terms energy: -438.265807 where: bonds (distance) C4'-P energy: -82.184 bonds (distance) P-C4' energy: -78.861 flat angles C4'-P-C4' energy: -89.228 flat angles P-C4'-P energy: -63.916 tors. eta vs tors. theta energy: -124.077 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1577.977005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.977005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.777005 (E_RNA) where: Base-Base interactions energy: -938.171 where: short stacking energy: -411.965 Base-Backbone interact. energy: -0.769 local terms energy: -397.837671 where: bonds (distance) C4'-P energy: -68.543 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -81.862 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -117.848 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1570.661514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.661514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.061514 (E_RNA) where: Base-Base interactions energy: -930.810 where: short stacking energy: -379.777 Base-Backbone interact. energy: -0.359 local terms energy: -401.892681 where: bonds (distance) C4'-P energy: -64.345 bonds (distance) P-C4' energy: -74.379 flat angles C4'-P-C4' energy: -90.510 flat angles P-C4'-P energy: -62.241 tors. eta vs tors. theta energy: -110.418 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1435.357818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.357818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.357818 (E_RNA) where: Base-Base interactions energy: -838.012 where: short stacking energy: -346.181 Base-Backbone interact. energy: -0.998 local terms energy: -353.348145 where: bonds (distance) C4'-P energy: -58.499 bonds (distance) P-C4' energy: -76.389 flat angles C4'-P-C4' energy: -75.521 flat angles P-C4'-P energy: -54.484 tors. eta vs tors. theta energy: -88.456 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1422.389314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.389314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.189314 (E_RNA) where: Base-Base interactions energy: -819.095 where: short stacking energy: -350.853 Base-Backbone interact. energy: 0.092 local terms energy: -362.186033 where: bonds (distance) C4'-P energy: -62.699 bonds (distance) P-C4' energy: -64.745 flat angles C4'-P-C4' energy: -83.674 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -100.945 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1344.172247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.172247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.172247 (E_RNA) where: Base-Base interactions energy: -777.540 where: short stacking energy: -308.278 Base-Backbone interact. energy: 1.165 local terms energy: -324.797129 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -56.089 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -57.200 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1320.494148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.494148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.294148 (E_RNA) where: Base-Base interactions energy: -746.034 where: short stacking energy: -320.104 Base-Backbone interact. energy: -0.451 local terms energy: -341.808831 where: bonds (distance) C4'-P energy: -66.986 bonds (distance) P-C4' energy: -69.614 flat angles C4'-P-C4' energy: -74.415 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -85.307 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1306.380843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.380843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.980843 (E_RNA) where: Base-Base interactions energy: -738.588 where: short stacking energy: -297.746 Base-Backbone interact. energy: -2.745 local terms energy: -325.647660 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -67.262 flat angles C4'-P-C4' energy: -79.391 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -81.601 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1255.794227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.794227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.394227 (E_RNA) where: Base-Base interactions energy: -718.279 where: short stacking energy: -303.270 Base-Backbone interact. energy: -0.874 local terms energy: -297.240510 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1274.500133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.500133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.700133 (E_RNA) where: Base-Base interactions energy: -721.383 where: short stacking energy: -301.203 Base-Backbone interact. energy: -2.804 local terms energy: -314.512552 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -64.284 flat angles C4'-P-C4' energy: -76.466 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -81.626 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1598.481588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.481588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.681588 (E_RNA) where: Base-Base interactions energy: -931.325 where: short stacking energy: -400.177 Base-Backbone interact. energy: 2.863 local terms energy: -425.219260 where: bonds (distance) C4'-P energy: -74.581 bonds (distance) P-C4' energy: -76.355 flat angles C4'-P-C4' energy: -91.804 flat angles P-C4'-P energy: -58.822 tors. eta vs tors. theta energy: -123.657 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1587.344062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.344062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.344062 (E_RNA) where: Base-Base interactions energy: -937.332 where: short stacking energy: -389.984 Base-Backbone interact. energy: -1.841 local terms energy: -405.171242 where: bonds (distance) C4'-P energy: -67.567 bonds (distance) P-C4' energy: -74.242 flat angles C4'-P-C4' energy: -83.341 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -114.030 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1560.467000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.467000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.467000 (E_RNA) where: Base-Base interactions energy: -916.701 where: short stacking energy: -398.130 Base-Backbone interact. energy: -5.638 local terms energy: -395.128601 where: bonds (distance) C4'-P energy: -75.996 bonds (distance) P-C4' energy: -72.252 flat angles C4'-P-C4' energy: -86.923 flat angles P-C4'-P energy: -52.052 tors. eta vs tors. theta energy: -107.906 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1425.745699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.745699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.345699 (E_RNA) where: Base-Base interactions energy: -821.053 where: short stacking energy: -355.821 Base-Backbone interact. energy: -2.218 local terms energy: -363.074125 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -62.844 flat angles C4'-P-C4' energy: -82.189 flat angles P-C4'-P energy: -61.795 tors. eta vs tors. theta energy: -97.253 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1421.787835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.787835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.787835 (E_RNA) where: Base-Base interactions energy: -813.138 where: short stacking energy: -357.401 Base-Backbone interact. energy: -1.172 local terms energy: -364.478429 where: bonds (distance) C4'-P energy: -61.792 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -77.337 flat angles P-C4'-P energy: -51.186 tors. eta vs tors. theta energy: -102.591 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1386.250512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.250512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.050512 (E_RNA) where: Base-Base interactions energy: -785.042 where: short stacking energy: -320.244 Base-Backbone interact. energy: -3.810 local terms energy: -356.197816 where: bonds (distance) C4'-P energy: -79.979 bonds (distance) P-C4' energy: -67.261 flat angles C4'-P-C4' energy: -73.702 flat angles P-C4'-P energy: -54.195 tors. eta vs tors. theta energy: -81.061 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1340.144046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.144046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.544046 (E_RNA) where: Base-Base interactions energy: -759.757 where: short stacking energy: -302.329 Base-Backbone interact. energy: -0.864 local terms energy: -341.923303 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -72.433 flat angles C4'-P-C4' energy: -82.433 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -80.763 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1284.684303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.684303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.084303 (E_RNA) where: Base-Base interactions energy: -727.518 where: short stacking energy: -301.211 Base-Backbone interact. energy: -2.993 local terms energy: -325.573817 where: bonds (distance) C4'-P energy: -62.575 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -77.690 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1260.131234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.131234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.931234 (E_RNA) where: Base-Base interactions energy: -725.520 where: short stacking energy: -303.375 Base-Backbone interact. energy: -0.226 local terms energy: -293.185486 where: bonds (distance) C4'-P energy: -52.541 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -75.752 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -74.493 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1241.544088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.544088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.344088 (E_RNA) where: Base-Base interactions energy: -697.287 where: short stacking energy: -273.879 Base-Backbone interact. energy: -0.954 local terms energy: -302.103244 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -47.827 tors. eta vs tors. theta energy: -76.863 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1602.502093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.502093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.502093 (E_RNA) where: Base-Base interactions energy: -934.122 where: short stacking energy: -403.101 Base-Backbone interact. energy: -3.380 local terms energy: -421.999925 where: bonds (distance) C4'-P energy: -76.101 bonds (distance) P-C4' energy: -75.564 flat angles C4'-P-C4' energy: -91.995 flat angles P-C4'-P energy: -62.709 tors. eta vs tors. theta energy: -115.632 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1573.079794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.079794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.679794 (E_RNA) where: Base-Base interactions energy: -895.267 where: short stacking energy: -381.124 Base-Backbone interact. energy: -3.052 local terms energy: -435.360627 where: bonds (distance) C4'-P energy: -73.401 bonds (distance) P-C4' energy: -76.977 flat angles C4'-P-C4' energy: -98.071 flat angles P-C4'-P energy: -68.857 tors. eta vs tors. theta energy: -118.054 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1542.007283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.007283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.207283 (E_RNA) where: Base-Base interactions energy: -901.873 where: short stacking energy: -391.579 Base-Backbone interact. energy: -1.145 local terms energy: -394.188405 where: bonds (distance) C4'-P energy: -65.582 bonds (distance) P-C4' energy: -73.579 flat angles C4'-P-C4' energy: -85.043 flat angles P-C4'-P energy: -62.117 tors. eta vs tors. theta energy: -107.868 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1390.423236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.423236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.023236 (E_RNA) where: Base-Base interactions energy: -794.398 where: short stacking energy: -339.303 Base-Backbone interact. energy: -1.918 local terms energy: -354.706849 where: bonds (distance) C4'-P energy: -79.868 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -67.885 flat angles P-C4'-P energy: -47.585 tors. eta vs tors. theta energy: -90.415 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1411.944793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.944793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.744793 (E_RNA) where: Base-Base interactions energy: -805.166 where: short stacking energy: -334.135 Base-Backbone interact. energy: -3.202 local terms energy: -362.376808 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -78.475 flat angles C4'-P-C4' energy: -85.408 flat angles P-C4'-P energy: -51.126 tors. eta vs tors. theta energy: -87.926 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1398.726871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.726871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.526871 (E_RNA) where: Base-Base interactions energy: -793.264 where: short stacking energy: -333.223 Base-Backbone interact. energy: -2.605 local terms energy: -361.658343 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -70.659 flat angles C4'-P-C4' energy: -74.345 flat angles P-C4'-P energy: -49.680 tors. eta vs tors. theta energy: -103.704 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1323.967155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.967155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.767155 (E_RNA) where: Base-Base interactions energy: -732.243 where: short stacking energy: -294.573 Base-Backbone interact. energy: -2.906 local terms energy: -347.618827 where: bonds (distance) C4'-P energy: -60.100 bonds (distance) P-C4' energy: -81.307 flat angles C4'-P-C4' energy: -66.569 flat angles P-C4'-P energy: -54.036 tors. eta vs tors. theta energy: -85.607 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1292.183694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.183694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.383694 (E_RNA) where: Base-Base interactions energy: -743.554 where: short stacking energy: -308.854 Base-Backbone interact. energy: -0.652 local terms energy: -312.178103 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -59.322 flat angles C4'-P-C4' energy: -77.341 flat angles P-C4'-P energy: -45.700 tors. eta vs tors. theta energy: -82.250 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1242.504224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.504224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.904224 (E_RNA) where: Base-Base interactions energy: -696.545 where: short stacking energy: -284.389 Base-Backbone interact. energy: 0.906 local terms energy: -309.265672 where: bonds (distance) C4'-P energy: -74.309 bonds (distance) P-C4' energy: -53.217 flat angles C4'-P-C4' energy: -71.119 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -74.808 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1225.206502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.206502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.006502 (E_RNA) where: Base-Base interactions energy: -697.060 where: short stacking energy: -278.304 Base-Backbone interact. energy: 3.912 local terms energy: -299.858729 where: bonds (distance) C4'-P energy: -50.718 bonds (distance) P-C4' energy: -67.039 flat angles C4'-P-C4' energy: -73.757 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1602.371074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.371074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.571074 (E_RNA) where: Base-Base interactions energy: -929.227 where: short stacking energy: -394.631 Base-Backbone interact. energy: -1.151 local terms energy: -427.193101 where: bonds (distance) C4'-P energy: -73.822 bonds (distance) P-C4' energy: -79.781 flat angles C4'-P-C4' energy: -88.780 flat angles P-C4'-P energy: -67.236 tors. eta vs tors. theta energy: -117.573 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1582.012333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.012333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.012333 (E_RNA) where: Base-Base interactions energy: -914.020 where: short stacking energy: -394.506 Base-Backbone interact. energy: -4.985 local terms energy: -420.007947 where: bonds (distance) C4'-P energy: -72.295 bonds (distance) P-C4' energy: -82.162 flat angles C4'-P-C4' energy: -83.210 flat angles P-C4'-P energy: -66.931 tors. eta vs tors. theta energy: -115.409 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1525.982052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.982052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.182052 (E_RNA) where: Base-Base interactions energy: -907.542 where: short stacking energy: -382.748 Base-Backbone interact. energy: -2.123 local terms energy: -371.516914 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -72.663 flat angles C4'-P-C4' energy: -77.535 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -107.981 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1420.137259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.137259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.137259 (E_RNA) where: Base-Base interactions energy: -807.148 where: short stacking energy: -353.219 Base-Backbone interact. energy: -0.610 local terms energy: -369.379356 where: bonds (distance) C4'-P energy: -68.374 bonds (distance) P-C4' energy: -64.791 flat angles C4'-P-C4' energy: -90.445 flat angles P-C4'-P energy: -50.577 tors. eta vs tors. theta energy: -95.193 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1410.587042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.587042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.987042 (E_RNA) where: Base-Base interactions energy: -811.906 where: short stacking energy: -341.846 Base-Backbone interact. energy: -1.959 local terms energy: -359.122094 where: bonds (distance) C4'-P energy: -69.141 bonds (distance) P-C4' energy: -68.265 flat angles C4'-P-C4' energy: -73.672 flat angles P-C4'-P energy: -57.392 tors. eta vs tors. theta energy: -90.653 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1387.021877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.021877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.021877 (E_RNA) where: Base-Base interactions energy: -793.975 where: short stacking energy: -332.028 Base-Backbone interact. energy: 0.985 local terms energy: -351.031807 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -69.020 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -57.411 tors. eta vs tors. theta energy: -91.034 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1348.376175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.376175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.576175 (E_RNA) where: Base-Base interactions energy: -758.611 where: short stacking energy: -314.368 Base-Backbone interact. energy: -2.250 local terms energy: -342.715176 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -81.020 flat angles C4'-P-C4' energy: -68.634 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -96.511 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1313.553973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.553973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.353973 (E_RNA) where: Base-Base interactions energy: -735.644 where: short stacking energy: -309.456 Base-Backbone interact. energy: -2.746 local terms energy: -333.964032 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -72.448 flat angles P-C4'-P energy: -50.378 tors. eta vs tors. theta energy: -81.946 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1321.731599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.731599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.131599 (E_RNA) where: Base-Base interactions energy: -754.696 where: short stacking energy: -319.600 Base-Backbone interact. energy: -1.073 local terms energy: -328.362545 where: bonds (distance) C4'-P energy: -61.438 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -68.781 flat angles P-C4'-P energy: -57.982 tors. eta vs tors. theta energy: -77.959 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1262.639119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.639119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.639119 (E_RNA) where: Base-Base interactions energy: -721.850 where: short stacking energy: -296.652 Base-Backbone interact. energy: -2.877 local terms energy: -303.912336 where: bonds (distance) C4'-P energy: -60.259 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -48.016 tors. eta vs tors. theta energy: -72.273 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1596.487855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.487855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.487855 (E_RNA) where: Base-Base interactions energy: -947.532 where: short stacking energy: -399.869 Base-Backbone interact. energy: -2.308 local terms energy: -403.648467 where: bonds (distance) C4'-P energy: -61.544 bonds (distance) P-C4' energy: -78.680 flat angles C4'-P-C4' energy: -90.133 flat angles P-C4'-P energy: -60.147 tors. eta vs tors. theta energy: -113.145 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1563.206540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.206540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.206540 (E_RNA) where: Base-Base interactions energy: -914.286 where: short stacking energy: -388.427 Base-Backbone interact. energy: -4.295 local terms energy: -401.625400 where: bonds (distance) C4'-P energy: -72.606 bonds (distance) P-C4' energy: -72.659 flat angles C4'-P-C4' energy: -85.467 flat angles P-C4'-P energy: -60.621 tors. eta vs tors. theta energy: -110.272 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1547.407323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.407323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.607323 (E_RNA) where: Base-Base interactions energy: -903.424 where: short stacking energy: -373.955 Base-Backbone interact. energy: -0.575 local terms energy: -398.608315 where: bonds (distance) C4'-P energy: -62.709 bonds (distance) P-C4' energy: -76.198 flat angles C4'-P-C4' energy: -87.948 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -117.650 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1427.443018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.443018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.443018 (E_RNA) where: Base-Base interactions energy: -817.381 where: short stacking energy: -341.410 Base-Backbone interact. energy: 1.398 local terms energy: -368.459517 where: bonds (distance) C4'-P energy: -64.141 bonds (distance) P-C4' energy: -67.633 flat angles C4'-P-C4' energy: -90.871 flat angles P-C4'-P energy: -49.052 tors. eta vs tors. theta energy: -96.764 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1415.375396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.375396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.775396 (E_RNA) where: Base-Base interactions energy: -796.972 where: short stacking energy: -324.033 Base-Backbone interact. energy: -2.910 local terms energy: -377.893053 where: bonds (distance) C4'-P energy: -62.309 bonds (distance) P-C4' energy: -76.420 flat angles C4'-P-C4' energy: -84.128 flat angles P-C4'-P energy: -62.490 tors. eta vs tors. theta energy: -92.546 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1358.482729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.482729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.682729 (E_RNA) where: Base-Base interactions energy: -774.973 where: short stacking energy: -321.113 Base-Backbone interact. energy: -3.392 local terms energy: -344.317423 where: bonds (distance) C4'-P energy: -67.702 bonds (distance) P-C4' energy: -59.438 flat angles C4'-P-C4' energy: -70.706 flat angles P-C4'-P energy: -54.977 tors. eta vs tors. theta energy: -91.494 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1352.660293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.660293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.860293 (E_RNA) where: Base-Base interactions energy: -763.570 where: short stacking energy: -331.859 Base-Backbone interact. energy: -1.072 local terms energy: -352.217547 where: bonds (distance) C4'-P energy: -75.301 bonds (distance) P-C4' energy: -72.509 flat angles C4'-P-C4' energy: -80.987 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -87.815 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1294.268557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.268557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.468557 (E_RNA) where: Base-Base interactions energy: -733.049 where: short stacking energy: -300.133 Base-Backbone interact. energy: 1.946 local terms energy: -327.365649 where: bonds (distance) C4'-P energy: -77.023 bonds (distance) P-C4' energy: -65.588 flat angles C4'-P-C4' energy: -76.932 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -75.734 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1281.278790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.278790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.878790 (E_RNA) where: Base-Base interactions energy: -733.880 where: short stacking energy: -294.643 Base-Backbone interact. energy: -2.457 local terms energy: -305.541795 where: bonds (distance) C4'-P energy: -61.315 bonds (distance) P-C4' energy: -58.443 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -45.685 tors. eta vs tors. theta energy: -77.085 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1254.925372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.925372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.325372 (E_RNA) where: Base-Base interactions energy: -700.857 where: short stacking energy: -291.474 Base-Backbone interact. energy: -0.014 local terms energy: -316.454443 where: bonds (distance) C4'-P energy: -50.944 bonds (distance) P-C4' energy: -68.732 flat angles C4'-P-C4' energy: -74.344 flat angles P-C4'-P energy: -53.425 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1580.636118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.636118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.636118 (E_RNA) where: Base-Base interactions energy: -918.629 where: short stacking energy: -393.792 Base-Backbone interact. energy: -0.899 local terms energy: -418.108277 where: bonds (distance) C4'-P energy: -73.033 bonds (distance) P-C4' energy: -80.239 flat angles C4'-P-C4' energy: -85.384 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -120.634 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1567.099468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.099468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.299468 (E_RNA) where: Base-Base interactions energy: -935.208 where: short stacking energy: -407.456 Base-Backbone interact. energy: 1.278 local terms energy: -388.369958 where: bonds (distance) C4'-P energy: -64.637 bonds (distance) P-C4' energy: -80.468 flat angles C4'-P-C4' energy: -85.239 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -112.154 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1536.601758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.601758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.401758 (E_RNA) where: Base-Base interactions energy: -888.027 where: short stacking energy: -380.083 Base-Backbone interact. energy: -2.976 local terms energy: -404.398315 where: bonds (distance) C4'-P energy: -77.806 bonds (distance) P-C4' energy: -76.757 flat angles C4'-P-C4' energy: -83.918 flat angles P-C4'-P energy: -56.860 tors. eta vs tors. theta energy: -109.057 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1401.166565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.166565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.166565 (E_RNA) where: Base-Base interactions energy: -782.952 where: short stacking energy: -342.175 Base-Backbone interact. energy: -3.819 local terms energy: -371.395512 where: bonds (distance) C4'-P energy: -67.881 bonds (distance) P-C4' energy: -86.084 flat angles C4'-P-C4' energy: -81.434 flat angles P-C4'-P energy: -41.924 tors. eta vs tors. theta energy: -94.071 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1381.927536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.927536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.127536 (E_RNA) where: Base-Base interactions energy: -786.139 where: short stacking energy: -326.374 Base-Backbone interact. energy: 0.193 local terms energy: -351.182323 where: bonds (distance) C4'-P energy: -59.041 bonds (distance) P-C4' energy: -75.122 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -55.126 tors. eta vs tors. theta energy: -83.541 Dist. restrs. and SS energy: -244.800 (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: 178 Temperature: 1.150000 Total energy: -1356.017501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.017501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.817501 (E_RNA) where: Base-Base interactions energy: -759.494 where: short stacking energy: -317.776 Base-Backbone interact. energy: -0.555 local terms energy: -354.768782 where: bonds (distance) C4'-P energy: -71.887 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -79.214 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1379.494752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.494752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.294752 (E_RNA) where: Base-Base interactions energy: -797.259 where: short stacking energy: -348.371 Base-Backbone interact. energy: -0.412 local terms energy: -340.623316 where: bonds (distance) C4'-P energy: -65.825 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -74.339 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -96.471 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1283.520044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.520044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.520044 (E_RNA) where: Base-Base interactions energy: -743.357 where: short stacking energy: -311.248 Base-Backbone interact. energy: -3.124 local terms energy: -294.039115 where: bonds (distance) C4'-P energy: -59.664 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -79.484 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1325.980513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.980513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.380513 (E_RNA) where: Base-Base interactions energy: -763.709 where: short stacking energy: -315.540 Base-Backbone interact. energy: -1.248 local terms energy: -323.423095 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -65.982 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -92.111 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1231.608391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.608391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.408391 (E_RNA) where: Base-Base interactions energy: -689.765 where: short stacking energy: -281.862 Base-Backbone interact. energy: 1.842 local terms energy: -311.484740 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -56.897 flat angles C4'-P-C4' energy: -68.177 flat angles P-C4'-P energy: -47.187 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1578.290173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.290173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.290173 (E_RNA) where: Base-Base interactions energy: -926.479 where: short stacking energy: -396.878 Base-Backbone interact. energy: -3.870 local terms energy: -404.941212 where: bonds (distance) C4'-P energy: -76.317 bonds (distance) P-C4' energy: -68.586 flat angles C4'-P-C4' energy: -91.245 flat angles P-C4'-P energy: -56.112 tors. eta vs tors. theta energy: -112.681 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1554.077480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.077480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.877480 (E_RNA) where: Base-Base interactions energy: -900.731 where: short stacking energy: -385.212 Base-Backbone interact. energy: -4.764 local terms energy: -407.382312 where: bonds (distance) C4'-P energy: -72.524 bonds (distance) P-C4' energy: -82.036 flat angles C4'-P-C4' energy: -83.725 flat angles P-C4'-P energy: -58.730 tors. eta vs tors. theta energy: -110.368 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1530.702959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.702959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.502959 (E_RNA) where: Base-Base interactions energy: -899.383 where: short stacking energy: -375.013 Base-Backbone interact. energy: 0.256 local terms energy: -390.375973 where: bonds (distance) C4'-P energy: -76.883 bonds (distance) P-C4' energy: -78.078 flat angles C4'-P-C4' energy: -81.480 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -111.300 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1426.967555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.967555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.567555 (E_RNA) where: Base-Base interactions energy: -800.333 where: short stacking energy: -345.657 Base-Backbone interact. energy: -1.487 local terms energy: -385.748147 where: bonds (distance) C4'-P energy: -81.140 bonds (distance) P-C4' energy: -86.107 flat angles C4'-P-C4' energy: -75.219 flat angles P-C4'-P energy: -58.401 tors. eta vs tors. theta energy: -84.881 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1386.082782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.082782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.682782 (E_RNA) where: Base-Base interactions energy: -780.055 where: short stacking energy: -329.694 Base-Backbone interact. energy: -4.806 local terms energy: -361.821707 where: bonds (distance) C4'-P energy: -68.720 bonds (distance) P-C4' energy: -70.098 flat angles C4'-P-C4' energy: -78.023 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -95.866 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1362.428809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.428809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.628809 (E_RNA) where: Base-Base interactions energy: -784.536 where: short stacking energy: -326.355 Base-Backbone interact. energy: -1.814 local terms energy: -340.279371 where: bonds (distance) C4'-P energy: -66.662 bonds (distance) P-C4' energy: -72.814 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -91.977 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1332.331794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.331794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.531794 (E_RNA) where: Base-Base interactions energy: -747.924 where: short stacking energy: -310.416 Base-Backbone interact. energy: -1.494 local terms energy: -347.114104 where: bonds (distance) C4'-P energy: -63.517 bonds (distance) P-C4' energy: -70.515 flat angles C4'-P-C4' energy: -78.461 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -89.466 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1285.393526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.393526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.993526 (E_RNA) where: Base-Base interactions energy: -724.490 where: short stacking energy: -305.699 Base-Backbone interact. energy: -2.785 local terms energy: -318.718910 where: bonds (distance) C4'-P energy: -54.329 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -77.634 flat angles P-C4'-P energy: -40.597 tors. eta vs tors. theta energy: -75.273 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1298.841262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.841262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.641262 (E_RNA) where: Base-Base interactions energy: -738.687 where: short stacking energy: -301.268 Base-Backbone interact. energy: -1.287 local terms energy: -317.667288 where: bonds (distance) C4'-P energy: -54.291 bonds (distance) P-C4' energy: -70.525 flat angles C4'-P-C4' energy: -78.036 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -80.631 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1241.559784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.559784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.359784 (E_RNA) where: Base-Base interactions energy: -691.976 where: short stacking energy: -289.804 Base-Backbone interact. energy: -1.762 local terms energy: -306.622388 where: bonds (distance) C4'-P energy: -61.171 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -71.701 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1591.028618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.028618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.028618 (E_RNA) where: Base-Base interactions energy: -928.228 where: short stacking energy: -406.385 Base-Backbone interact. energy: -1.372 local terms energy: -418.428432 where: bonds (distance) C4'-P energy: -79.240 bonds (distance) P-C4' energy: -73.143 flat angles C4'-P-C4' energy: -86.522 flat angles P-C4'-P energy: -59.688 tors. eta vs tors. theta energy: -119.836 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1540.878965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.878965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.078965 (E_RNA) where: Base-Base interactions energy: -890.008 where: short stacking energy: -375.388 Base-Backbone interact. energy: 1.018 local terms energy: -407.088711 where: bonds (distance) C4'-P energy: -76.030 bonds (distance) P-C4' energy: -73.999 flat angles C4'-P-C4' energy: -94.315 flat angles P-C4'-P energy: -56.115 tors. eta vs tors. theta energy: -106.630 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1541.209950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.209950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.409950 (E_RNA) where: Base-Base interactions energy: -884.698 where: short stacking energy: -385.180 Base-Backbone interact. energy: -2.384 local terms energy: -409.327132 where: bonds (distance) C4'-P energy: -81.316 bonds (distance) P-C4' energy: -78.872 flat angles C4'-P-C4' energy: -83.976 flat angles P-C4'-P energy: -58.087 tors. eta vs tors. theta energy: -107.076 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1431.663993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.663993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.863993 (E_RNA) where: Base-Base interactions energy: -820.405 where: short stacking energy: -341.592 Base-Backbone interact. energy: -1.132 local terms energy: -365.327075 where: bonds (distance) C4'-P energy: -71.707 bonds (distance) P-C4' energy: -73.044 flat angles C4'-P-C4' energy: -73.687 flat angles P-C4'-P energy: -52.988 tors. eta vs tors. theta energy: -93.901 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1390.684804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.684804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.884804 (E_RNA) where: Base-Base interactions energy: -796.027 where: short stacking energy: -336.345 Base-Backbone interact. energy: -1.610 local terms energy: -348.248193 where: bonds (distance) C4'-P energy: -63.118 bonds (distance) P-C4' energy: -69.665 flat angles C4'-P-C4' energy: -78.597 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1346.602930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.602930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.202930 (E_RNA) where: Base-Base interactions energy: -763.929 where: short stacking energy: -309.695 Base-Backbone interact. energy: -0.998 local terms energy: -342.276651 where: bonds (distance) C4'-P energy: -67.027 bonds (distance) P-C4' energy: -70.954 flat angles C4'-P-C4' energy: -77.503 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -81.968 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1318.544509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.544509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.344509 (E_RNA) where: Base-Base interactions energy: -734.180 where: short stacking energy: -306.685 Base-Backbone interact. energy: -0.948 local terms energy: -342.216530 where: bonds (distance) C4'-P energy: -74.319 bonds (distance) P-C4' energy: -66.346 flat angles C4'-P-C4' energy: -75.615 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -79.154 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1290.686900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.686900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.486900 (E_RNA) where: Base-Base interactions energy: -709.501 where: short stacking energy: -306.830 Base-Backbone interact. energy: -1.998 local terms energy: -337.988125 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -79.855 flat angles C4'-P-C4' energy: -74.881 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -79.177 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1275.029441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.029441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.029441 (E_RNA) where: Base-Base interactions energy: -714.447 where: short stacking energy: -291.492 Base-Backbone interact. energy: -3.238 local terms energy: -323.344265 where: bonds (distance) C4'-P energy: -65.768 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -69.311 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -72.963 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1245.510391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.510391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.110391 (E_RNA) where: Base-Base interactions energy: -697.866 where: short stacking energy: -262.453 Base-Backbone interact. energy: -2.030 local terms energy: -306.214607 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -52.653 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -48.986 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1590.048122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.048122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.848122 (E_RNA) where: Base-Base interactions energy: -935.464 where: short stacking energy: -382.326 Base-Backbone interact. energy: -2.623 local terms energy: -410.761993 where: bonds (distance) C4'-P energy: -77.388 bonds (distance) P-C4' energy: -79.871 flat angles C4'-P-C4' energy: -87.705 flat angles P-C4'-P energy: -53.472 tors. eta vs tors. theta energy: -112.326 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1554.171093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.171093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.971093 (E_RNA) where: Base-Base interactions energy: -898.636 where: short stacking energy: -384.428 Base-Backbone interact. energy: -4.634 local terms energy: -409.701408 where: bonds (distance) C4'-P energy: -75.894 bonds (distance) P-C4' energy: -76.115 flat angles C4'-P-C4' energy: -91.704 flat angles P-C4'-P energy: -50.286 tors. eta vs tors. theta energy: -115.701 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1512.565108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.565108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.765108 (E_RNA) where: Base-Base interactions energy: -894.477 where: short stacking energy: -390.383 Base-Backbone interact. energy: -0.158 local terms energy: -373.129730 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -73.237 flat angles C4'-P-C4' energy: -72.993 flat angles P-C4'-P energy: -53.673 tors. eta vs tors. theta energy: -112.167 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1464.839930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.839930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.839930 (E_RNA) where: Base-Base interactions energy: -832.680 where: short stacking energy: -362.777 Base-Backbone interact. energy: -0.664 local terms energy: -388.496142 where: bonds (distance) C4'-P energy: -72.698 bonds (distance) P-C4' energy: -75.807 flat angles C4'-P-C4' energy: -78.270 flat angles P-C4'-P energy: -54.156 tors. eta vs tors. theta energy: -107.565 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1414.131710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.131710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.131710 (E_RNA) where: Base-Base interactions energy: -808.273 where: short stacking energy: -347.658 Base-Backbone interact. energy: -1.684 local terms energy: -361.174863 where: bonds (distance) C4'-P energy: -65.492 bonds (distance) P-C4' energy: -74.173 flat angles C4'-P-C4' energy: -75.281 flat angles P-C4'-P energy: -51.526 tors. eta vs tors. theta energy: -94.703 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1384.604874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.604874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.404874 (E_RNA) where: Base-Base interactions energy: -796.074 where: short stacking energy: -338.590 Base-Backbone interact. energy: 1.257 local terms energy: -348.588349 where: bonds (distance) C4'-P energy: -65.612 bonds (distance) P-C4' energy: -61.205 flat angles C4'-P-C4' energy: -82.422 flat angles P-C4'-P energy: -49.361 tors. eta vs tors. theta energy: -89.987 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1321.580824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.580824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.180824 (E_RNA) where: Base-Base interactions energy: -731.600 where: short stacking energy: -298.355 Base-Backbone interact. energy: -4.239 local terms energy: -346.342531 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -66.814 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -92.332 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1293.003879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.003879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.403879 (E_RNA) where: Base-Base interactions energy: -754.308 where: short stacking energy: -308.687 Base-Backbone interact. energy: -3.664 local terms energy: -306.431914 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -63.797 flat angles C4'-P-C4' energy: -68.868 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -77.106 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1257.735750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.735750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.335750 (E_RNA) where: Base-Base interactions energy: -706.949 where: short stacking energy: -294.989 Base-Backbone interact. energy: -1.384 local terms energy: -310.002305 where: bonds (distance) C4'-P energy: -74.335 bonds (distance) P-C4' energy: -58.813 flat angles C4'-P-C4' energy: -67.091 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -74.644 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1242.334556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.334556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.134556 (E_RNA) where: Base-Base interactions energy: -703.212 where: short stacking energy: -283.778 Base-Backbone interact. energy: -2.200 local terms energy: -295.721922 where: bonds (distance) C4'-P energy: -73.846 bonds (distance) P-C4' energy: -68.988 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1597.115709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.115709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.915709 (E_RNA) where: Base-Base interactions energy: -934.444 where: short stacking energy: -393.629 Base-Backbone interact. energy: -4.227 local terms energy: -417.244116 where: bonds (distance) C4'-P energy: -80.573 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -83.393 flat angles P-C4'-P energy: -54.379 tors. eta vs tors. theta energy: -120.038 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1555.365740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.365740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.365740 (E_RNA) where: Base-Base interactions energy: -897.968 where: short stacking energy: -376.629 Base-Backbone interact. energy: -1.064 local terms energy: -413.333076 where: bonds (distance) C4'-P energy: -79.254 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -85.345 flat angles P-C4'-P energy: -65.772 tors. eta vs tors. theta energy: -113.737 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1512.313832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.313832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.113832 (E_RNA) where: Base-Base interactions energy: -891.515 where: short stacking energy: -370.338 Base-Backbone interact. energy: -2.668 local terms energy: -376.931566 where: bonds (distance) C4'-P energy: -72.466 bonds (distance) P-C4' energy: -67.507 flat angles C4'-P-C4' energy: -81.067 flat angles P-C4'-P energy: -51.628 tors. eta vs tors. theta energy: -104.263 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -1420.449540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.449540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.249540 (E_RNA) where: Base-Base interactions energy: -793.835 where: short stacking energy: -335.066 Base-Backbone interact. energy: -0.894 local terms energy: -384.521200 where: bonds (distance) C4'-P energy: -74.997 bonds (distance) P-C4' energy: -76.961 flat angles C4'-P-C4' energy: -86.412 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -87.036 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1436.739146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.739146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.739146 (E_RNA) where: Base-Base interactions energy: -809.970 where: short stacking energy: -352.727 Base-Backbone interact. energy: -0.595 local terms energy: -383.174768 where: bonds (distance) C4'-P energy: -68.029 bonds (distance) P-C4' energy: -70.104 flat angles C4'-P-C4' energy: -90.777 flat angles P-C4'-P energy: -57.635 tors. eta vs tors. theta energy: -96.630 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1373.687167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.687167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.487167 (E_RNA) where: Base-Base interactions energy: -769.102 where: short stacking energy: -307.903 Base-Backbone interact. energy: -0.592 local terms energy: -362.793435 where: bonds (distance) C4'-P energy: -68.689 bonds (distance) P-C4' energy: -78.186 flat angles C4'-P-C4' energy: -77.236 flat angles P-C4'-P energy: -56.279 tors. eta vs tors. theta energy: -82.404 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1320.340425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.340425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.540425 (E_RNA) where: Base-Base interactions energy: -737.096 where: short stacking energy: -302.045 Base-Backbone interact. energy: 0.255 local terms energy: -347.699197 where: bonds (distance) C4'-P energy: -64.212 bonds (distance) P-C4' energy: -74.351 flat angles C4'-P-C4' energy: -85.427 flat angles P-C4'-P energy: -46.314 tors. eta vs tors. theta energy: -77.394 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1303.366799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.366799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.966799 (E_RNA) where: Base-Base interactions energy: -755.052 where: short stacking energy: -310.329 Base-Backbone interact. energy: 1.439 local terms energy: -310.354258 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -58.303 tors. eta vs tors. theta energy: -84.283 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1255.212258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.212258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.612258 (E_RNA) where: Base-Base interactions energy: -720.725 where: short stacking energy: -301.268 Base-Backbone interact. energy: 1.148 local terms energy: -298.036125 where: bonds (distance) C4'-P energy: -52.750 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -75.859 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1248.876234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.876234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.076234 (E_RNA) where: Base-Base interactions energy: -703.160 where: short stacking energy: -284.272 Base-Backbone interact. energy: -4.199 local terms energy: -305.717550 where: bonds (distance) C4'-P energy: -60.822 bonds (distance) P-C4' energy: -62.883 flat angles C4'-P-C4' energy: -73.280 flat angles P-C4'-P energy: -45.598 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1601.739296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.739296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.939296 (E_RNA) where: Base-Base interactions energy: -926.314 where: short stacking energy: -384.789 Base-Backbone interact. energy: -5.299 local terms energy: -425.325915 where: bonds (distance) C4'-P energy: -80.917 bonds (distance) P-C4' energy: -81.225 flat angles C4'-P-C4' energy: -87.928 flat angles P-C4'-P energy: -59.778 tors. eta vs tors. theta energy: -115.479 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1569.950687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.950687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.150687 (E_RNA) where: Base-Base interactions energy: -921.359 where: short stacking energy: -385.688 Base-Backbone interact. energy: -1.912 local terms energy: -401.880505 where: bonds (distance) C4'-P energy: -69.472 bonds (distance) P-C4' energy: -85.831 flat angles C4'-P-C4' energy: -77.945 flat angles P-C4'-P energy: -56.963 tors. eta vs tors. theta energy: -111.669 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1526.975615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.975615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.975615 (E_RNA) where: Base-Base interactions energy: -890.677 where: short stacking energy: -377.099 Base-Backbone interact. energy: -2.809 local terms energy: -390.489372 where: bonds (distance) C4'-P energy: -72.551 bonds (distance) P-C4' energy: -67.260 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -58.958 tors. eta vs tors. theta energy: -113.857 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1440.937938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.937938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.737938 (E_RNA) where: Base-Base interactions energy: -820.019 where: short stacking energy: -348.581 Base-Backbone interact. energy: -4.048 local terms energy: -375.670798 where: bonds (distance) C4'-P energy: -76.569 bonds (distance) P-C4' energy: -68.076 flat angles C4'-P-C4' energy: -78.646 flat angles P-C4'-P energy: -53.236 tors. eta vs tors. theta energy: -99.143 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1391.520832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.520832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.320832 (E_RNA) where: Base-Base interactions energy: -799.837 where: short stacking energy: -344.725 Base-Backbone interact. energy: -1.571 local terms energy: -348.912252 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -84.735 flat angles P-C4'-P energy: -55.731 tors. eta vs tors. theta energy: -89.293 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1358.182352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.182352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.782352 (E_RNA) where: Base-Base interactions energy: -766.992 where: short stacking energy: -312.605 Base-Backbone interact. energy: -2.296 local terms energy: -349.494260 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -66.885 flat angles C4'-P-C4' energy: -83.372 flat angles P-C4'-P energy: -55.860 tors. eta vs tors. theta energy: -82.192 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1337.919952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.919952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.519952 (E_RNA) where: Base-Base interactions energy: -759.194 where: short stacking energy: -328.185 Base-Backbone interact. energy: -1.799 local terms energy: -337.527221 where: bonds (distance) C4'-P energy: -70.959 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -69.635 flat angles P-C4'-P energy: -50.484 tors. eta vs tors. theta energy: -87.572 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1323.231434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.231434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.031434 (E_RNA) where: Base-Base interactions energy: -749.518 where: short stacking energy: -299.587 Base-Backbone interact. energy: -1.466 local terms energy: -331.048006 where: bonds (distance) C4'-P energy: -64.342 bonds (distance) P-C4' energy: -64.570 flat angles C4'-P-C4' energy: -67.064 flat angles P-C4'-P energy: -55.087 tors. eta vs tors. theta energy: -79.985 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1243.175251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.175251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.575251 (E_RNA) where: Base-Base interactions energy: -699.949 where: short stacking energy: -279.325 Base-Backbone interact. energy: 1.114 local terms energy: -306.740591 where: bonds (distance) C4'-P energy: -53.701 bonds (distance) P-C4' energy: -73.095 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1248.638447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.638447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.438447 (E_RNA) where: Base-Base interactions energy: -702.593 where: short stacking energy: -274.895 Base-Backbone interact. energy: -1.115 local terms energy: -303.731014 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -39.851 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1599.730860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.730860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.730860 (E_RNA) where: Base-Base interactions energy: -922.586 where: short stacking energy: -397.417 Base-Backbone interact. energy: -1.572 local terms energy: -432.573362 where: bonds (distance) C4'-P energy: -83.416 bonds (distance) P-C4' energy: -84.533 flat angles C4'-P-C4' energy: -87.631 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -114.560 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1565.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.255840 (E_RNA) where: Base-Base interactions energy: -891.720 where: short stacking energy: -374.838 Base-Backbone interact. energy: -2.465 local terms energy: -430.071660 where: bonds (distance) C4'-P energy: -78.652 bonds (distance) P-C4' energy: -84.641 flat angles C4'-P-C4' energy: -91.165 flat angles P-C4'-P energy: -59.766 tors. eta vs tors. theta energy: -115.847 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1512.152580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.152580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.152580 (E_RNA) where: Base-Base interactions energy: -872.879 where: short stacking energy: -366.853 Base-Backbone interact. energy: -2.894 local terms energy: -393.379978 where: bonds (distance) C4'-P energy: -70.595 bonds (distance) P-C4' energy: -70.745 flat angles C4'-P-C4' energy: -84.349 flat angles P-C4'-P energy: -56.671 tors. eta vs tors. theta energy: -111.019 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1470.736543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.736543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.736543 (E_RNA) where: Base-Base interactions energy: -845.987 where: short stacking energy: -371.063 Base-Backbone interact. energy: -0.952 local terms energy: -380.797118 where: bonds (distance) C4'-P energy: -64.740 bonds (distance) P-C4' energy: -74.292 flat angles C4'-P-C4' energy: -83.050 flat angles P-C4'-P energy: -56.253 tors. eta vs tors. theta energy: -102.463 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1398.536192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.536192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.536192 (E_RNA) where: Base-Base interactions energy: -794.346 where: short stacking energy: -336.859 Base-Backbone interact. energy: 0.138 local terms energy: -361.328094 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -64.883 flat angles C4'-P-C4' energy: -80.510 flat angles P-C4'-P energy: -51.955 tors. eta vs tors. theta energy: -93.965 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1385.384152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.384152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.384152 (E_RNA) where: Base-Base interactions energy: -782.001 where: short stacking energy: -335.862 Base-Backbone interact. energy: -1.989 local terms energy: -358.395014 where: bonds (distance) C4'-P energy: -76.733 bonds (distance) P-C4' energy: -67.077 flat angles C4'-P-C4' energy: -76.274 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -98.991 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1326.253990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.253990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.853990 (E_RNA) where: Base-Base interactions energy: -739.994 where: short stacking energy: -301.606 Base-Backbone interact. energy: -1.990 local terms energy: -344.870188 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -73.023 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -88.811 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1298.680085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.680085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.080085 (E_RNA) where: Base-Base interactions energy: -739.164 where: short stacking energy: -303.902 Base-Backbone interact. energy: -2.219 local terms energy: -319.696850 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -71.188 flat angles P-C4'-P energy: -43.924 tors. eta vs tors. theta energy: -83.817 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1308.261084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.261084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.461084 (E_RNA) where: Base-Base interactions energy: -745.650 where: short stacking energy: -307.602 Base-Backbone interact. energy: -3.248 local terms energy: -323.563237 where: bonds (distance) C4'-P energy: -68.462 bonds (distance) P-C4' energy: -61.794 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -97.559 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1265.173792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.173792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.373792 (E_RNA) where: Base-Base interactions energy: -689.719 where: short stacking energy: -286.734 Base-Backbone interact. energy: 3.234 local terms energy: -333.888848 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -72.064 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -50.834 tors. eta vs tors. theta energy: -86.015 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1590.506900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.506900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.506900 (E_RNA) where: Base-Base interactions energy: -926.251 where: short stacking energy: -405.105 Base-Backbone interact. energy: 0.454 local terms energy: -421.710604 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -87.892 flat angles C4'-P-C4' energy: -86.177 flat angles P-C4'-P energy: -63.293 tors. eta vs tors. theta energy: -114.036 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1537.874380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.874380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.874380 (E_RNA) where: Base-Base interactions energy: -887.973 where: short stacking energy: -350.420 Base-Backbone interact. energy: -2.020 local terms energy: -404.881854 where: bonds (distance) C4'-P energy: -81.546 bonds (distance) P-C4' energy: -84.537 flat angles C4'-P-C4' energy: -82.448 flat angles P-C4'-P energy: -60.504 tors. eta vs tors. theta energy: -95.847 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1540.616383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.616383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.816383 (E_RNA) where: Base-Base interactions energy: -909.577 where: short stacking energy: -386.881 Base-Backbone interact. energy: -2.676 local terms energy: -383.563517 where: bonds (distance) C4'-P energy: -65.906 bonds (distance) P-C4' energy: -69.075 flat angles C4'-P-C4' energy: -80.315 flat angles P-C4'-P energy: -54.875 tors. eta vs tors. theta energy: -113.392 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1460.073918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.073918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.073918 (E_RNA) where: Base-Base interactions energy: -850.481 where: short stacking energy: -383.223 Base-Backbone interact. energy: -2.780 local terms energy: -363.812849 where: bonds (distance) C4'-P energy: -60.430 bonds (distance) P-C4' energy: -58.215 flat angles C4'-P-C4' energy: -84.740 flat angles P-C4'-P energy: -53.158 tors. eta vs tors. theta energy: -107.270 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1369.125375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.125375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.925375 (E_RNA) where: Base-Base interactions energy: -788.640 where: short stacking energy: -333.076 Base-Backbone interact. energy: 0.610 local terms energy: -339.895464 where: bonds (distance) C4'-P energy: -53.454 bonds (distance) P-C4' energy: -58.686 flat angles C4'-P-C4' energy: -79.861 flat angles P-C4'-P energy: -60.461 tors. eta vs tors. theta energy: -87.432 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1403.425594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.425594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.225594 (E_RNA) where: Base-Base interactions energy: -808.880 where: short stacking energy: -337.252 Base-Backbone interact. energy: -3.126 local terms energy: -350.219218 where: bonds (distance) C4'-P energy: -63.505 bonds (distance) P-C4' energy: -68.815 flat angles C4'-P-C4' energy: -80.867 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -102.703 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1325.002650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.002650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.202650 (E_RNA) where: Base-Base interactions energy: -757.742 where: short stacking energy: -322.050 Base-Backbone interact. energy: -1.343 local terms energy: -330.117968 where: bonds (distance) C4'-P energy: -64.629 bonds (distance) P-C4' energy: -52.818 flat angles C4'-P-C4' energy: -79.378 flat angles P-C4'-P energy: -52.753 tors. eta vs tors. theta energy: -80.541 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1331.706402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.706402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.706402 (E_RNA) where: Base-Base interactions energy: -745.426 where: short stacking energy: -315.130 Base-Backbone interact. energy: -1.005 local terms energy: -342.275671 where: bonds (distance) C4'-P energy: -62.302 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -69.608 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1289.270596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.270596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.270596 (E_RNA) where: Base-Base interactions energy: -728.922 where: short stacking energy: -295.194 Base-Backbone interact. energy: -1.990 local terms energy: -324.358601 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -64.538 flat angles C4'-P-C4' energy: -76.296 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1223.847523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.847523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.247523 (E_RNA) where: Base-Base interactions energy: -701.207 where: short stacking energy: -277.695 Base-Backbone interact. energy: 1.844 local terms energy: -286.884932 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1582.803308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.803308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.803308 (E_RNA) where: Base-Base interactions energy: -921.846 where: short stacking energy: -393.921 Base-Backbone interact. energy: -3.595 local terms energy: -414.362520 where: bonds (distance) C4'-P energy: -74.729 bonds (distance) P-C4' energy: -78.502 flat angles C4'-P-C4' energy: -89.808 flat angles P-C4'-P energy: -58.757 tors. eta vs tors. theta energy: -112.566 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1563.361244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.361244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.561244 (E_RNA) where: Base-Base interactions energy: -903.106 where: short stacking energy: -378.941 Base-Backbone interact. energy: -4.042 local terms energy: -411.413294 where: bonds (distance) C4'-P energy: -75.626 bonds (distance) P-C4' energy: -75.809 flat angles C4'-P-C4' energy: -88.690 flat angles P-C4'-P energy: -57.249 tors. eta vs tors. theta energy: -114.039 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1537.167051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.167051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.167051 (E_RNA) where: Base-Base interactions energy: -900.193 where: short stacking energy: -370.295 Base-Backbone interact. energy: -1.841 local terms energy: -392.133176 where: bonds (distance) C4'-P energy: -66.566 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -84.062 flat angles P-C4'-P energy: -64.357 tors. eta vs tors. theta energy: -108.819 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1442.029486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.029486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.029486 (E_RNA) where: Base-Base interactions energy: -818.642 where: short stacking energy: -359.994 Base-Backbone interact. energy: -2.043 local terms energy: -378.343957 where: bonds (distance) C4'-P energy: -64.452 bonds (distance) P-C4' energy: -69.293 flat angles C4'-P-C4' energy: -84.373 flat angles P-C4'-P energy: -51.124 tors. eta vs tors. theta energy: -109.101 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1413.209829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.209829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.409829 (E_RNA) where: Base-Base interactions energy: -810.638 where: short stacking energy: -349.428 Base-Backbone interact. energy: -1.021 local terms energy: -365.751227 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -70.001 flat angles C4'-P-C4' energy: -82.631 flat angles P-C4'-P energy: -42.468 tors. eta vs tors. theta energy: -98.578 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1364.799132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.799132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.599132 (E_RNA) where: Base-Base interactions energy: -766.751 where: short stacking energy: -316.906 Base-Backbone interact. energy: -2.870 local terms energy: -353.978130 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -77.420 flat angles P-C4'-P energy: -60.842 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1354.050239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.050239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.250239 (E_RNA) where: Base-Base interactions energy: -770.833 where: short stacking energy: -322.859 Base-Backbone interact. energy: -1.196 local terms energy: -346.220710 where: bonds (distance) C4'-P energy: -66.861 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -79.698 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -84.541 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1316.445545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.445545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.045545 (E_RNA) where: Base-Base interactions energy: -738.765 where: short stacking energy: -309.993 Base-Backbone interact. energy: -0.666 local terms energy: -337.615147 where: bonds (distance) C4'-P energy: -69.439 bonds (distance) P-C4' energy: -73.282 flat angles C4'-P-C4' energy: -66.663 flat angles P-C4'-P energy: -46.582 tors. eta vs tors. theta energy: -81.650 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1292.659387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.659387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.059387 (E_RNA) where: Base-Base interactions energy: -723.517 where: short stacking energy: -295.290 Base-Backbone interact. energy: 6.629 local terms energy: -338.171093 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -64.082 flat angles C4'-P-C4' energy: -77.167 flat angles P-C4'-P energy: -51.452 tors. eta vs tors. theta energy: -86.810 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1245.993882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.993882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.793882 (E_RNA) where: Base-Base interactions energy: -681.482 where: short stacking energy: -270.147 Base-Backbone interact. energy: -1.216 local terms energy: -322.095508 where: bonds (distance) C4'-P energy: -64.338 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -74.710 flat angles P-C4'-P energy: -53.274 tors. eta vs tors. theta energy: -67.096 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1602.274164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.274164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.474164 (E_RNA) where: Base-Base interactions energy: -962.658 where: short stacking energy: -396.421 Base-Backbone interact. energy: -2.578 local terms energy: -392.238728 where: bonds (distance) C4'-P energy: -68.238 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -85.447 flat angles P-C4'-P energy: -58.863 tors. eta vs tors. theta energy: -116.484 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1578.826057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.826057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.626057 (E_RNA) where: Base-Base interactions energy: -902.344 where: short stacking energy: -390.833 Base-Backbone interact. energy: -3.393 local terms energy: -431.889573 where: bonds (distance) C4'-P energy: -76.688 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -90.731 flat angles P-C4'-P energy: -68.888 tors. eta vs tors. theta energy: -117.751 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1554.543199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.543199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.543199 (E_RNA) where: Base-Base interactions energy: -892.562 where: short stacking energy: -382.621 Base-Backbone interact. energy: -3.415 local terms energy: -415.565846 where: bonds (distance) C4'-P energy: -70.745 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -92.696 flat angles P-C4'-P energy: -66.582 tors. eta vs tors. theta energy: -115.334 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1472.535611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.535611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.535611 (E_RNA) where: Base-Base interactions energy: -825.670 where: short stacking energy: -364.100 Base-Backbone interact. energy: -3.933 local terms energy: -399.932641 where: bonds (distance) C4'-P energy: -81.596 bonds (distance) P-C4' energy: -71.832 flat angles C4'-P-C4' energy: -82.386 flat angles P-C4'-P energy: -54.099 tors. eta vs tors. theta energy: -110.020 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1447.994792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.994792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.194792 (E_RNA) where: Base-Base interactions energy: -815.557 where: short stacking energy: -345.881 Base-Backbone interact. energy: 1.933 local terms energy: -389.570792 where: bonds (distance) C4'-P energy: -75.539 bonds (distance) P-C4' energy: -75.726 flat angles C4'-P-C4' energy: -79.739 flat angles P-C4'-P energy: -57.171 tors. eta vs tors. theta energy: -101.395 Dist. restrs. and SS energy: -244.800 (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: 187 Temperature: 1.150000 Total energy: -1362.201079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.201079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.401079 (E_RNA) where: Base-Base interactions energy: -777.876 where: short stacking energy: -315.362 Base-Backbone interact. energy: -1.624 local terms energy: -346.901062 where: bonds (distance) C4'-P energy: -67.262 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -86.398 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1344.164242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.164242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.164242 (E_RNA) where: Base-Base interactions energy: -755.963 where: short stacking energy: -319.308 Base-Backbone interact. energy: -0.516 local terms energy: -344.685565 where: bonds (distance) C4'-P energy: -74.337 bonds (distance) P-C4' energy: -64.460 flat angles C4'-P-C4' energy: -77.567 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1286.943305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.943305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.743305 (E_RNA) where: Base-Base interactions energy: -718.309 where: short stacking energy: -286.233 Base-Backbone interact. energy: -2.843 local terms energy: -324.591191 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -62.959 flat angles C4'-P-C4' energy: -71.626 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -83.646 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1290.415386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.415386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.615386 (E_RNA) where: Base-Base interactions energy: -733.334 where: short stacking energy: -300.425 Base-Backbone interact. energy: -0.467 local terms energy: -320.814428 where: bonds (distance) C4'-P energy: -63.315 bonds (distance) P-C4' energy: -68.840 flat angles C4'-P-C4' energy: -65.947 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -82.081 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1234.051039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.051039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.851039 (E_RNA) where: Base-Base interactions energy: -700.201 where: short stacking energy: -274.852 Base-Backbone interact. energy: 0.106 local terms energy: -292.756377 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -71.357 flat angles P-C4'-P energy: -56.898 tors. eta vs tors. theta energy: -72.291 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1604.299846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.299846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.499846 (E_RNA) where: Base-Base interactions energy: -955.053 where: short stacking energy: -409.349 Base-Backbone interact. energy: -2.796 local terms energy: -401.650581 where: bonds (distance) C4'-P energy: -68.420 bonds (distance) P-C4' energy: -83.235 flat angles C4'-P-C4' energy: -80.925 flat angles P-C4'-P energy: -54.973 tors. eta vs tors. theta energy: -114.098 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1554.621011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.621011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.821011 (E_RNA) where: Base-Base interactions energy: -919.491 where: short stacking energy: -383.993 Base-Backbone interact. energy: -0.998 local terms energy: -389.332235 where: bonds (distance) C4'-P energy: -71.105 bonds (distance) P-C4' energy: -71.931 flat angles C4'-P-C4' energy: -75.057 flat angles P-C4'-P energy: -61.736 tors. eta vs tors. theta energy: -109.503 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1548.807255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.807255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.807255 (E_RNA) where: Base-Base interactions energy: -909.566 where: short stacking energy: -381.440 Base-Backbone interact. energy: -2.422 local terms energy: -393.819217 where: bonds (distance) C4'-P energy: -75.120 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -53.869 tors. eta vs tors. theta energy: -110.108 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1458.429376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.429376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.429376 (E_RNA) where: Base-Base interactions energy: -821.123 where: short stacking energy: -359.320 Base-Backbone interact. energy: -2.423 local terms energy: -391.883827 where: bonds (distance) C4'-P energy: -71.776 bonds (distance) P-C4' energy: -76.072 flat angles C4'-P-C4' energy: -87.299 flat angles P-C4'-P energy: -60.411 tors. eta vs tors. theta energy: -96.325 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1425.917224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.917224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.917224 (E_RNA) where: Base-Base interactions energy: -813.163 where: short stacking energy: -343.901 Base-Backbone interact. energy: -1.996 local terms energy: -367.758069 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -73.220 flat angles C4'-P-C4' energy: -80.405 flat angles P-C4'-P energy: -47.265 tors. eta vs tors. theta energy: -97.437 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1374.372368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.372368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.972368 (E_RNA) where: Base-Base interactions energy: -778.927 where: short stacking energy: -332.796 Base-Backbone interact. energy: -0.493 local terms energy: -355.552589 where: bonds (distance) C4'-P energy: -68.185 bonds (distance) P-C4' energy: -64.753 flat angles C4'-P-C4' energy: -80.485 flat angles P-C4'-P energy: -48.768 tors. eta vs tors. theta energy: -93.360 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1361.209394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.209394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.209394 (E_RNA) where: Base-Base interactions energy: -764.506 where: short stacking energy: -315.715 Base-Backbone interact. energy: -4.100 local terms energy: -349.602550 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -70.386 flat angles C4'-P-C4' energy: -86.477 flat angles P-C4'-P energy: -56.538 tors. eta vs tors. theta energy: -79.899 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1316.211377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.211377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.611377 (E_RNA) where: Base-Base interactions energy: -736.440 where: short stacking energy: -306.816 Base-Backbone interact. energy: -3.294 local terms energy: -338.877360 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -69.124 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -54.282 tors. eta vs tors. theta energy: -88.091 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1296.622466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.622466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.622466 (E_RNA) where: Base-Base interactions energy: -725.073 where: short stacking energy: -299.726 Base-Backbone interact. energy: -2.294 local terms energy: -335.255181 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -66.114 flat angles C4'-P-C4' energy: -77.872 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -82.574 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1216.589559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.589559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.789559 (E_RNA) where: Base-Base interactions energy: -704.149 where: short stacking energy: -295.335 Base-Backbone interact. energy: -1.002 local terms energy: -275.637999 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -33.673 tors. eta vs tors. theta energy: -71.275 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1577.922490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.922490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.122490 (E_RNA) where: Base-Base interactions energy: -917.693 where: short stacking energy: -383.127 Base-Backbone interact. energy: -2.978 local terms energy: -412.451851 where: bonds (distance) C4'-P energy: -81.332 bonds (distance) P-C4' energy: -80.920 flat angles C4'-P-C4' energy: -88.994 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -107.669 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1564.395032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.395032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.395032 (E_RNA) where: Base-Base interactions energy: -893.026 where: short stacking energy: -376.889 Base-Backbone interact. energy: 1.725 local terms energy: -430.094211 where: bonds (distance) C4'-P energy: -80.403 bonds (distance) P-C4' energy: -80.330 flat angles C4'-P-C4' energy: -97.266 flat angles P-C4'-P energy: -58.401 tors. eta vs tors. theta energy: -113.694 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1531.704739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.704739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.304739 (E_RNA) where: Base-Base interactions energy: -905.665 where: short stacking energy: -398.016 Base-Backbone interact. energy: -2.793 local terms energy: -383.846308 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -60.532 flat angles C4'-P-C4' energy: -88.206 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -111.530 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1456.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.635230 (E_RNA) where: Base-Base interactions energy: -831.473 where: short stacking energy: -352.961 Base-Backbone interact. energy: -1.950 local terms energy: -385.212924 where: bonds (distance) C4'-P energy: -77.603 bonds (distance) P-C4' energy: -74.206 flat angles C4'-P-C4' energy: -85.045 flat angles P-C4'-P energy: -50.745 tors. eta vs tors. theta energy: -97.613 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1470.144728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.144728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.944728 (E_RNA) where: Base-Base interactions energy: -845.728 where: short stacking energy: -352.710 Base-Backbone interact. energy: -1.230 local terms energy: -381.987402 where: bonds (distance) C4'-P energy: -71.328 bonds (distance) P-C4' energy: -80.440 flat angles C4'-P-C4' energy: -73.224 flat angles P-C4'-P energy: -60.439 tors. eta vs tors. theta energy: -96.556 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1367.523619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.523619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.523619 (E_RNA) where: Base-Base interactions energy: -781.459 where: short stacking energy: -337.762 Base-Backbone interact. energy: -1.580 local terms energy: -341.485345 where: bonds (distance) C4'-P energy: -68.996 bonds (distance) P-C4' energy: -80.840 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -88.685 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1317.505985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.505985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.705985 (E_RNA) where: Base-Base interactions energy: -738.405 where: short stacking energy: -311.654 Base-Backbone interact. energy: -3.079 local terms energy: -340.222010 where: bonds (distance) C4'-P energy: -64.824 bonds (distance) P-C4' energy: -73.370 flat angles C4'-P-C4' energy: -71.207 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -91.731 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1292.999575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.999575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.799575 (E_RNA) where: Base-Base interactions energy: -741.463 where: short stacking energy: -301.141 Base-Backbone interact. energy: -1.515 local terms energy: -308.822281 where: bonds (distance) C4'-P energy: -64.495 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -62.626 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -83.536 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1250.668217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.668217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.868217 (E_RNA) where: Base-Base interactions energy: -718.074 where: short stacking energy: -304.542 Base-Backbone interact. energy: -1.403 local terms energy: -295.391479 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -62.526 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -87.564 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1231.224962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.224962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.624962 (E_RNA) where: Base-Base interactions energy: -694.863 where: short stacking energy: -289.727 Base-Backbone interact. energy: -2.610 local terms energy: -296.152221 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -63.006 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -77.538 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1610.845306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.845306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.845306 (E_RNA) where: Base-Base interactions energy: -942.300 where: short stacking energy: -397.616 Base-Backbone interact. energy: -4.981 local terms energy: -420.564653 where: bonds (distance) C4'-P energy: -82.484 bonds (distance) P-C4' energy: -74.227 flat angles C4'-P-C4' energy: -88.035 flat angles P-C4'-P energy: -59.768 tors. eta vs tors. theta energy: -116.051 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1560.065663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.065663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.265663 (E_RNA) where: Base-Base interactions energy: -914.361 where: short stacking energy: -381.288 Base-Backbone interact. energy: -3.921 local terms energy: -396.983667 where: bonds (distance) C4'-P energy: -67.511 bonds (distance) P-C4' energy: -78.103 flat angles C4'-P-C4' energy: -89.934 flat angles P-C4'-P energy: -51.743 tors. eta vs tors. theta energy: -109.694 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1537.031882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.031882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.031882 (E_RNA) where: Base-Base interactions energy: -888.487 where: short stacking energy: -358.973 Base-Backbone interact. energy: -4.290 local terms energy: -401.255247 where: bonds (distance) C4'-P energy: -72.426 bonds (distance) P-C4' energy: -78.775 flat angles C4'-P-C4' energy: -88.851 flat angles P-C4'-P energy: -59.502 tors. eta vs tors. theta energy: -101.702 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1453.025869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.025869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.425869 (E_RNA) where: Base-Base interactions energy: -823.728 where: short stacking energy: -361.805 Base-Backbone interact. energy: -0.303 local terms energy: -391.394672 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -74.002 flat angles C4'-P-C4' energy: -90.481 flat angles P-C4'-P energy: -64.105 tors. eta vs tors. theta energy: -96.798 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1465.943785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.943785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.943785 (E_RNA) where: Base-Base interactions energy: -836.860 where: short stacking energy: -345.866 Base-Backbone interact. energy: -2.630 local terms energy: -383.454001 where: bonds (distance) C4'-P energy: -74.166 bonds (distance) P-C4' energy: -72.589 flat angles C4'-P-C4' energy: -87.228 flat angles P-C4'-P energy: -54.736 tors. eta vs tors. theta energy: -94.735 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1361.313564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.313564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.713564 (E_RNA) where: Base-Base interactions energy: -782.537 where: short stacking energy: -330.899 Base-Backbone interact. energy: -4.578 local terms energy: -336.598684 where: bonds (distance) C4'-P energy: -62.564 bonds (distance) P-C4' energy: -66.542 flat angles C4'-P-C4' energy: -82.505 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -87.793 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1350.289784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.289784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.689784 (E_RNA) where: Base-Base interactions energy: -766.459 where: short stacking energy: -329.817 Base-Backbone interact. energy: 0.273 local terms energy: -346.504319 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -64.780 flat angles C4'-P-C4' energy: -76.840 flat angles P-C4'-P energy: -57.033 tors. eta vs tors. theta energy: -91.729 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1283.778984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.778984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.378984 (E_RNA) where: Base-Base interactions energy: -717.982 where: short stacking energy: -295.807 Base-Backbone interact. energy: -0.968 local terms energy: -325.428419 where: bonds (distance) C4'-P energy: -62.885 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -42.550 tors. eta vs tors. theta energy: -91.505 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1257.768223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.768223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.568223 (E_RNA) where: Base-Base interactions energy: -702.642 where: short stacking energy: -278.215 Base-Backbone interact. energy: -1.042 local terms energy: -312.884139 where: bonds (distance) C4'-P energy: -60.337 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -69.679 flat angles P-C4'-P energy: -53.131 tors. eta vs tors. theta energy: -67.217 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1241.810552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.810552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.810552 (E_RNA) where: Base-Base interactions energy: -704.099 where: short stacking energy: -291.432 Base-Backbone interact. energy: 1.336 local terms energy: -296.048045 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -66.120 flat angles C4'-P-C4' energy: -72.606 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -61.370 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1602.613105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.613105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.213105 (E_RNA) where: Base-Base interactions energy: -943.135 where: short stacking energy: -406.333 Base-Backbone interact. energy: -2.503 local terms energy: -417.575119 where: bonds (distance) C4'-P energy: -75.460 bonds (distance) P-C4' energy: -72.835 flat angles C4'-P-C4' energy: -86.652 flat angles P-C4'-P energy: -66.881 tors. eta vs tors. theta energy: -115.746 Dist. restrs. and SS energy: -239.400 (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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1546.511576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.511576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.511576 (E_RNA) where: Base-Base interactions energy: -881.262 where: short stacking energy: -365.150 Base-Backbone interact. energy: -2.516 local terms energy: -419.733433 where: bonds (distance) C4'-P energy: -71.182 bonds (distance) P-C4' energy: -86.093 flat angles C4'-P-C4' energy: -92.401 flat angles P-C4'-P energy: -62.995 tors. eta vs tors. theta energy: -107.063 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1562.033093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.033093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.633093 (E_RNA) where: Base-Base interactions energy: -907.159 where: short stacking energy: -393.559 Base-Backbone interact. energy: -2.344 local terms energy: -413.129527 where: bonds (distance) C4'-P energy: -73.409 bonds (distance) P-C4' energy: -73.261 flat angles C4'-P-C4' energy: -91.539 flat angles P-C4'-P energy: -56.784 tors. eta vs tors. theta energy: -118.136 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1505.583457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.583457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.583457 (E_RNA) where: Base-Base interactions energy: -878.813 where: short stacking energy: -363.287 Base-Backbone interact. energy: -1.914 local terms energy: -381.857017 where: bonds (distance) C4'-P energy: -60.312 bonds (distance) P-C4' energy: -69.396 flat angles C4'-P-C4' energy: -83.158 flat angles P-C4'-P energy: -61.557 tors. eta vs tors. theta energy: -107.434 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1413.444307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.444307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.244307 (E_RNA) where: Base-Base interactions energy: -796.589 where: short stacking energy: -348.386 Base-Backbone interact. energy: -1.453 local terms energy: -374.202167 where: bonds (distance) C4'-P energy: -72.589 bonds (distance) P-C4' energy: -73.076 flat angles C4'-P-C4' energy: -82.380 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -94.017 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1353.336759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.336759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.336759 (E_RNA) where: Base-Base interactions energy: -761.384 where: short stacking energy: -321.287 Base-Backbone interact. energy: 1.785 local terms energy: -350.738172 where: bonds (distance) C4'-P energy: -62.866 bonds (distance) P-C4' energy: -72.904 flat angles C4'-P-C4' energy: -83.090 flat angles P-C4'-P energy: -51.419 tors. eta vs tors. theta energy: -80.459 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1337.699713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.699713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.299713 (E_RNA) where: Base-Base interactions energy: -785.886 where: short stacking energy: -325.283 Base-Backbone interact. energy: 0.306 local terms energy: -312.720122 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -70.262 flat angles C4'-P-C4' energy: -71.515 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1288.022123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.022123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.622123 (E_RNA) where: Base-Base interactions energy: -718.894 where: short stacking energy: -287.520 Base-Backbone interact. energy: -0.367 local terms energy: -338.360736 where: bonds (distance) C4'-P energy: -73.356 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -69.970 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -81.886 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1282.422093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.422093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.822093 (E_RNA) where: Base-Base interactions energy: -723.796 where: short stacking energy: -295.995 Base-Backbone interact. energy: -2.283 local terms energy: -318.743133 where: bonds (distance) C4'-P energy: -55.653 bonds (distance) P-C4' energy: -77.334 flat angles C4'-P-C4' energy: -63.589 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -78.807 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1217.538582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.538582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.138582 (E_RNA) where: Base-Base interactions energy: -681.545 where: short stacking energy: -280.543 Base-Backbone interact. energy: 0.643 local terms energy: -297.236738 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -69.228 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -77.646 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1600.080893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.080893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.080893 (E_RNA) where: Base-Base interactions energy: -940.119 where: short stacking energy: -411.180 Base-Backbone interact. energy: -0.787 local terms energy: -416.174724 where: bonds (distance) C4'-P energy: -70.804 bonds (distance) P-C4' energy: -75.132 flat angles C4'-P-C4' energy: -95.697 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -116.583 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1554.230554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.230554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.830554 (E_RNA) where: Base-Base interactions energy: -900.477 where: short stacking energy: -382.051 Base-Backbone interact. energy: -3.295 local terms energy: -411.058715 where: bonds (distance) C4'-P energy: -75.318 bonds (distance) P-C4' energy: -80.314 flat angles C4'-P-C4' energy: -87.653 flat angles P-C4'-P energy: -62.132 tors. eta vs tors. theta energy: -105.641 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1545.620087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.620087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.420087 (E_RNA) where: Base-Base interactions energy: -892.786 where: short stacking energy: -389.420 Base-Backbone interact. energy: -1.510 local terms energy: -410.124264 where: bonds (distance) C4'-P energy: -80.469 bonds (distance) P-C4' energy: -82.372 flat angles C4'-P-C4' energy: -82.457 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -108.383 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1486.335757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.335757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.335757 (E_RNA) where: Base-Base interactions energy: -862.290 where: short stacking energy: -365.439 Base-Backbone interact. energy: 1.438 local terms energy: -382.482936 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -76.212 flat angles C4'-P-C4' energy: -80.139 flat angles P-C4'-P energy: -51.990 tors. eta vs tors. theta energy: -109.022 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1390.240754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.240754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.440754 (E_RNA) where: Base-Base interactions energy: -796.059 where: short stacking energy: -349.827 Base-Backbone interact. energy: -3.594 local terms energy: -345.787959 where: bonds (distance) C4'-P energy: -66.211 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -59.199 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: -244.800 (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: 192 Temperature: 1.150000 Total energy: -1351.654474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.654474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.654474 (E_RNA) where: Base-Base interactions energy: -768.805 where: short stacking energy: -338.923 Base-Backbone interact. energy: -0.977 local terms energy: -338.872931 where: bonds (distance) C4'-P energy: -68.360 bonds (distance) P-C4' energy: -60.885 flat angles C4'-P-C4' energy: -76.922 flat angles P-C4'-P energy: -52.330 tors. eta vs tors. theta energy: -80.376 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1335.943874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.943874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.343874 (E_RNA) where: Base-Base interactions energy: -758.391 where: short stacking energy: -327.708 Base-Backbone interact. energy: 1.063 local terms energy: -341.016166 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -65.600 flat angles C4'-P-C4' energy: -79.087 flat angles P-C4'-P energy: -48.546 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1310.976576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.976576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.576576 (E_RNA) where: Base-Base interactions energy: -745.456 where: short stacking energy: -307.333 Base-Backbone interact. energy: -3.650 local terms energy: -322.470599 where: bonds (distance) C4'-P energy: -59.989 bonds (distance) P-C4' energy: -66.485 flat angles C4'-P-C4' energy: -63.408 flat angles P-C4'-P energy: -51.879 tors. eta vs tors. theta energy: -80.709 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1263.615929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.615929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.215929 (E_RNA) where: Base-Base interactions energy: -697.935 where: short stacking energy: -292.321 Base-Backbone interact. energy: -0.868 local terms energy: -325.412938 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -75.975 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1246.796067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.796067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.396067 (E_RNA) where: Base-Base interactions energy: -691.912 where: short stacking energy: -276.683 Base-Backbone interact. energy: -0.029 local terms energy: -315.455545 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -70.562 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -49.802 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1623.132423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.132423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.932423 (E_RNA) where: Base-Base interactions energy: -963.281 where: short stacking energy: -401.191 Base-Backbone interact. energy: -2.956 local terms energy: -415.695526 where: bonds (distance) C4'-P energy: -79.595 bonds (distance) P-C4' energy: -77.352 flat angles C4'-P-C4' energy: -89.313 flat angles P-C4'-P energy: -50.640 tors. eta vs tors. theta energy: -118.795 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1583.004433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.004433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.804433 (E_RNA) where: Base-Base interactions energy: -929.137 where: short stacking energy: -396.767 Base-Backbone interact. energy: -0.901 local terms energy: -411.766662 where: bonds (distance) C4'-P energy: -66.900 bonds (distance) P-C4' energy: -74.777 flat angles C4'-P-C4' energy: -93.274 flat angles P-C4'-P energy: -61.901 tors. eta vs tors. theta energy: -114.914 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1535.357364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.357364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.557364 (E_RNA) where: Base-Base interactions energy: -904.328 where: short stacking energy: -385.500 Base-Backbone interact. energy: -1.992 local terms energy: -384.237274 where: bonds (distance) C4'-P energy: -58.594 bonds (distance) P-C4' energy: -74.226 flat angles C4'-P-C4' energy: -87.270 flat angles P-C4'-P energy: -55.374 tors. eta vs tors. theta energy: -108.774 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1498.551505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.551505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.551505 (E_RNA) where: Base-Base interactions energy: -874.300 where: short stacking energy: -370.269 Base-Backbone interact. energy: -3.013 local terms energy: -378.238309 where: bonds (distance) C4'-P energy: -80.148 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -73.336 flat angles P-C4'-P energy: -51.593 tors. eta vs tors. theta energy: -105.373 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1398.022393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.022393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.222393 (E_RNA) where: Base-Base interactions energy: -782.375 where: short stacking energy: -324.883 Base-Backbone interact. energy: -1.562 local terms energy: -369.284873 where: bonds (distance) C4'-P energy: -70.759 bonds (distance) P-C4' energy: -75.088 flat angles C4'-P-C4' energy: -77.351 flat angles P-C4'-P energy: -60.442 tors. eta vs tors. theta energy: -85.644 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1347.560838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.560838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.760838 (E_RNA) where: Base-Base interactions energy: -774.215 where: short stacking energy: -316.313 Base-Backbone interact. energy: 0.298 local terms energy: -328.844002 where: bonds (distance) C4'-P energy: -62.023 bonds (distance) P-C4' energy: -59.999 flat angles C4'-P-C4' energy: -81.973 flat angles P-C4'-P energy: -49.348 tors. eta vs tors. theta energy: -75.500 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1321.042500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.042500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.242500 (E_RNA) where: Base-Base interactions energy: -743.224 where: short stacking energy: -310.669 Base-Backbone interact. energy: -0.095 local terms energy: -341.924006 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -80.844 flat angles C4'-P-C4' energy: -72.107 flat angles P-C4'-P energy: -36.907 tors. eta vs tors. theta energy: -80.895 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1278.832502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.832502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.832502 (E_RNA) where: Base-Base interactions energy: -719.719 where: short stacking energy: -296.805 Base-Backbone interact. energy: -0.662 local terms energy: -315.451262 where: bonds (distance) C4'-P energy: -71.358 bonds (distance) P-C4' energy: -59.599 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -75.051 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1273.529866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.529866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.529866 (E_RNA) where: Base-Base interactions energy: -712.289 where: short stacking energy: -285.860 Base-Backbone interact. energy: 6.115 local terms energy: -333.355894 where: bonds (distance) C4'-P energy: -79.876 bonds (distance) P-C4' energy: -62.516 flat angles C4'-P-C4' energy: -81.123 flat angles P-C4'-P energy: -46.834 tors. eta vs tors. theta energy: -63.006 Dist. restrs. and SS energy: -234.000 (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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1224.525283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.525283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.725283 (E_RNA) where: Base-Base interactions energy: -695.576 where: short stacking energy: -283.855 Base-Backbone interact. energy: -2.963 local terms energy: -290.185800 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -67.929 flat angles C4'-P-C4' energy: -61.942 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1590.405960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.405960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.405960 (E_RNA) where: Base-Base interactions energy: -912.288 where: short stacking energy: -387.695 Base-Backbone interact. energy: -1.857 local terms energy: -433.261375 where: bonds (distance) C4'-P energy: -84.876 bonds (distance) P-C4' energy: -79.453 flat angles C4'-P-C4' energy: -87.934 flat angles P-C4'-P energy: -66.520 tors. eta vs tors. theta energy: -114.478 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1597.459028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.459028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.859028 (E_RNA) where: Base-Base interactions energy: -954.606 where: short stacking energy: -410.110 Base-Backbone interact. energy: -5.049 local terms energy: -400.203468 where: bonds (distance) C4'-P energy: -71.547 bonds (distance) P-C4' energy: -65.352 flat angles C4'-P-C4' energy: -88.337 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -118.198 Dist. restrs. and SS energy: -237.600 (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: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1552.067191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.067191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.267191 (E_RNA) where: Base-Base interactions energy: -905.732 where: short stacking energy: -384.228 Base-Backbone interact. energy: -2.289 local terms energy: -408.245422 where: bonds (distance) C4'-P energy: -75.818 bonds (distance) P-C4' energy: -80.491 flat angles C4'-P-C4' energy: -92.264 flat angles P-C4'-P energy: -50.717 tors. eta vs tors. theta energy: -108.955 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1520.642668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.642668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.642668 (E_RNA) where: Base-Base interactions energy: -850.592 where: short stacking energy: -349.425 Base-Backbone interact. energy: -0.151 local terms energy: -426.899479 where: bonds (distance) C4'-P energy: -82.183 bonds (distance) P-C4' energy: -89.238 flat angles C4'-P-C4' energy: -87.683 flat angles P-C4'-P energy: -57.695 tors. eta vs tors. theta energy: -110.101 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1405.122751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.122751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.922751 (E_RNA) where: Base-Base interactions energy: -802.589 where: short stacking energy: -343.638 Base-Backbone interact. energy: -1.088 local terms energy: -360.245957 where: bonds (distance) C4'-P energy: -64.432 bonds (distance) P-C4' energy: -74.611 flat angles C4'-P-C4' energy: -80.823 flat angles P-C4'-P energy: -48.693 tors. eta vs tors. theta energy: -91.688 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1371.308243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.308243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.508243 (E_RNA) where: Base-Base interactions energy: -778.464 where: short stacking energy: -340.540 Base-Backbone interact. energy: -1.065 local terms energy: -355.979925 where: bonds (distance) C4'-P energy: -60.593 bonds (distance) P-C4' energy: -75.403 flat angles C4'-P-C4' energy: -83.683 flat angles P-C4'-P energy: -51.079 tors. eta vs tors. theta energy: -85.222 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1361.563678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.563678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.763678 (E_RNA) where: Base-Base interactions energy: -760.496 where: short stacking energy: -319.461 Base-Backbone interact. energy: -1.545 local terms energy: -354.722508 where: bonds (distance) C4'-P energy: -63.469 bonds (distance) P-C4' energy: -75.420 flat angles C4'-P-C4' energy: -81.975 flat angles P-C4'-P energy: -45.687 tors. eta vs tors. theta energy: -88.171 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1286.702073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.702073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.702073 (E_RNA) where: Base-Base interactions energy: -727.355 where: short stacking energy: -303.474 Base-Backbone interact. energy: -2.326 local terms energy: -314.021275 where: bonds (distance) C4'-P energy: -65.394 bonds (distance) P-C4' energy: -63.231 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1292.567867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.567867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.367867 (E_RNA) where: Base-Base interactions energy: -749.509 where: short stacking energy: -320.848 Base-Backbone interact. energy: -2.542 local terms energy: -308.316696 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -72.690 flat angles P-C4'-P energy: -49.465 tors. eta vs tors. theta energy: -85.481 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1260.559577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.559577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.359577 (E_RNA) where: Base-Base interactions energy: -708.776 where: short stacking energy: -289.962 Base-Backbone interact. energy: -0.366 local terms energy: -310.217460 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -74.395 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -74.945 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1615.230870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.230870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.230870 (E_RNA) where: Base-Base interactions energy: -932.727 where: short stacking energy: -395.636 Base-Backbone interact. energy: -2.149 local terms energy: -437.354257 where: bonds (distance) C4'-P energy: -76.910 bonds (distance) P-C4' energy: -84.056 flat angles C4'-P-C4' energy: -93.860 flat angles P-C4'-P energy: -61.487 tors. eta vs tors. theta energy: -121.042 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1576.308166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.308166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.508166 (E_RNA) where: Base-Base interactions energy: -930.736 where: short stacking energy: -390.353 Base-Backbone interact. energy: -3.941 local terms energy: -396.831868 where: bonds (distance) C4'-P energy: -71.539 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -81.730 flat angles P-C4'-P energy: -53.513 tors. eta vs tors. theta energy: -114.089 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1551.250181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.250181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.250181 (E_RNA) where: Base-Base interactions energy: -907.206 where: short stacking energy: -393.699 Base-Backbone interact. energy: -2.489 local terms energy: -398.555690 where: bonds (distance) C4'-P energy: -69.532 bonds (distance) P-C4' energy: -70.762 flat angles C4'-P-C4' energy: -86.363 flat angles P-C4'-P energy: -57.394 tors. eta vs tors. theta energy: -114.504 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1484.980547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.980547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.180547 (E_RNA) where: Base-Base interactions energy: -850.914 where: short stacking energy: -350.311 Base-Backbone interact. energy: 0.442 local terms energy: -389.708466 where: bonds (distance) C4'-P energy: -71.460 bonds (distance) P-C4' energy: -74.833 flat angles C4'-P-C4' energy: -82.085 flat angles P-C4'-P energy: -57.296 tors. eta vs tors. theta energy: -104.034 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1397.826373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.826373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.826373 (E_RNA) where: Base-Base interactions energy: -794.813 where: short stacking energy: -338.220 Base-Backbone interact. energy: -2.043 local terms energy: -357.970500 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -76.329 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -59.472 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1392.657181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.657181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.657181 (E_RNA) where: Base-Base interactions energy: -790.424 where: short stacking energy: -331.436 Base-Backbone interact. energy: -3.324 local terms energy: -355.909032 where: bonds (distance) C4'-P energy: -62.700 bonds (distance) P-C4' energy: -76.027 flat angles C4'-P-C4' energy: -68.462 flat angles P-C4'-P energy: -53.785 tors. eta vs tors. theta energy: -94.935 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1346.708740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.708740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.708740 (E_RNA) where: Base-Base interactions energy: -772.662 where: short stacking energy: -316.536 Base-Backbone interact. energy: -1.147 local terms energy: -329.899852 where: bonds (distance) C4'-P energy: -67.485 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -77.444 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -82.649 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1323.716611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.716611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.916611 (E_RNA) where: Base-Base interactions energy: -752.617 where: short stacking energy: -307.447 Base-Backbone interact. energy: -1.918 local terms energy: -333.381674 where: bonds (distance) C4'-P energy: -68.650 bonds (distance) P-C4' energy: -71.799 flat angles C4'-P-C4' energy: -73.685 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -72.197 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1254.481875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.481875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.281875 (E_RNA) where: Base-Base interactions energy: -697.687 where: short stacking energy: -271.357 Base-Backbone interact. energy: 2.244 local terms energy: -326.838502 where: bonds (distance) C4'-P energy: -60.054 bonds (distance) P-C4' energy: -65.730 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -51.552 tors. eta vs tors. theta energy: -72.883 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1241.040038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.040038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.640038 (E_RNA) where: Base-Base interactions energy: -710.291 where: short stacking energy: -289.235 Base-Backbone interact. energy: 0.940 local terms energy: -292.288265 where: bonds (distance) C4'-P energy: -67.534 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -61.179 flat angles P-C4'-P energy: -40.481 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1602.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.834096 (E_RNA) where: Base-Base interactions energy: -953.622 where: short stacking energy: -408.456 Base-Backbone interact. energy: -2.677 local terms energy: -401.535409 where: bonds (distance) C4'-P energy: -73.965 bonds (distance) P-C4' energy: -70.414 flat angles C4'-P-C4' energy: -86.078 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -118.222 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1567.410711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.410711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.610711 (E_RNA) where: Base-Base interactions energy: -919.310 where: short stacking energy: -372.981 Base-Backbone interact. energy: -3.856 local terms energy: -399.444571 where: bonds (distance) C4'-P energy: -68.027 bonds (distance) P-C4' energy: -73.596 flat angles C4'-P-C4' energy: -90.385 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -109.349 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1554.802095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.802095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.802095 (E_RNA) where: Base-Base interactions energy: -914.644 where: short stacking energy: -377.472 Base-Backbone interact. energy: -2.222 local terms energy: -394.936073 where: bonds (distance) C4'-P energy: -65.472 bonds (distance) P-C4' energy: -71.099 flat angles C4'-P-C4' energy: -87.202 flat angles P-C4'-P energy: -58.707 tors. eta vs tors. theta energy: -112.456 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1499.544584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.544584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.144584 (E_RNA) where: Base-Base interactions energy: -883.021 where: short stacking energy: -375.924 Base-Backbone interact. energy: 1.229 local terms energy: -378.352885 where: bonds (distance) C4'-P energy: -78.283 bonds (distance) P-C4' energy: -74.149 flat angles C4'-P-C4' energy: -77.189 flat angles P-C4'-P energy: -51.358 tors. eta vs tors. theta energy: -97.373 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1405.842937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.842937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.442937 (E_RNA) where: Base-Base interactions energy: -794.704 where: short stacking energy: -334.426 Base-Backbone interact. energy: -1.819 local terms energy: -369.920075 where: bonds (distance) C4'-P energy: -71.043 bonds (distance) P-C4' energy: -81.179 flat angles C4'-P-C4' energy: -72.926 flat angles P-C4'-P energy: -50.388 tors. eta vs tors. theta energy: -94.384 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1359.684567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.684567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.484567 (E_RNA) where: Base-Base interactions energy: -752.541 where: short stacking energy: -323.733 Base-Backbone interact. energy: -2.577 local terms energy: -363.367021 where: bonds (distance) C4'-P energy: -59.484 bonds (distance) P-C4' energy: -77.164 flat angles C4'-P-C4' energy: -79.234 flat angles P-C4'-P energy: -62.067 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1348.499242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.499242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.299242 (E_RNA) where: Base-Base interactions energy: -754.661 where: short stacking energy: -311.281 Base-Backbone interact. energy: -1.815 local terms energy: -350.823053 where: bonds (distance) C4'-P energy: -70.475 bonds (distance) P-C4' energy: -67.630 flat angles C4'-P-C4' energy: -86.139 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -76.960 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1313.843223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.843223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.243223 (E_RNA) where: Base-Base interactions energy: -752.711 where: short stacking energy: -310.179 Base-Backbone interact. energy: -2.957 local terms energy: -320.574717 where: bonds (distance) C4'-P energy: -54.552 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -68.399 flat angles P-C4'-P energy: -47.313 tors. eta vs tors. theta energy: -85.158 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1248.850527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.850527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.450527 (E_RNA) where: Base-Base interactions energy: -706.100 where: short stacking energy: -283.977 Base-Backbone interact. energy: -0.973 local terms energy: -311.378159 where: bonds (distance) C4'-P energy: -59.794 bonds (distance) P-C4' energy: -67.582 flat angles C4'-P-C4' energy: -66.359 flat angles P-C4'-P energy: -47.367 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1230.733386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.733386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.733386 (E_RNA) where: Base-Base interactions energy: -699.452 where: short stacking energy: -290.928 Base-Backbone interact. energy: 0.378 local terms energy: -297.659766 where: bonds (distance) C4'-P energy: -56.095 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -75.371 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -71.999 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1593.132322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.132322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.732322 (E_RNA) where: Base-Base interactions energy: -933.250 where: short stacking energy: -382.880 Base-Backbone interact. energy: -1.399 local terms energy: -419.083184 where: bonds (distance) C4'-P energy: -78.763 bonds (distance) P-C4' energy: -74.840 flat angles C4'-P-C4' energy: -86.096 flat angles P-C4'-P energy: -66.153 tors. eta vs tors. theta energy: -113.231 Dist. restrs. and SS energy: -239.400 (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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1564.680201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.680201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.080201 (E_RNA) where: Base-Base interactions energy: -922.512 where: short stacking energy: -384.722 Base-Backbone interact. energy: -4.097 local terms energy: -400.471086 where: bonds (distance) C4'-P energy: -80.678 bonds (distance) P-C4' energy: -73.507 flat angles C4'-P-C4' energy: -85.923 flat angles P-C4'-P energy: -47.078 tors. eta vs tors. theta energy: -113.285 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1539.009379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.009379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.209379 (E_RNA) where: Base-Base interactions energy: -896.086 where: short stacking energy: -374.933 Base-Backbone interact. energy: -2.210 local terms energy: -395.913725 where: bonds (distance) C4'-P energy: -67.986 bonds (distance) P-C4' energy: -80.941 flat angles C4'-P-C4' energy: -77.699 flat angles P-C4'-P energy: -56.600 tors. eta vs tors. theta energy: -112.688 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1459.913488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.913488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.713488 (E_RNA) where: Base-Base interactions energy: -831.686 where: short stacking energy: -348.142 Base-Backbone interact. energy: -0.635 local terms energy: -386.392127 where: bonds (distance) C4'-P energy: -74.812 bonds (distance) P-C4' energy: -85.021 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -50.974 tors. eta vs tors. theta energy: -99.695 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1374.588348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.588348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.588348 (E_RNA) where: Base-Base interactions energy: -770.465 where: short stacking energy: -320.479 Base-Backbone interact. energy: -1.277 local terms energy: -359.846355 where: bonds (distance) C4'-P energy: -84.286 bonds (distance) P-C4' energy: -70.045 flat angles C4'-P-C4' energy: -74.733 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -76.986 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1366.846941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.846941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.646941 (E_RNA) where: Base-Base interactions energy: -768.790 where: short stacking energy: -321.293 Base-Backbone interact. energy: -2.226 local terms energy: -354.631309 where: bonds (distance) C4'-P energy: -70.651 bonds (distance) P-C4' energy: -76.475 flat angles C4'-P-C4' energy: -78.087 flat angles P-C4'-P energy: -42.110 tors. eta vs tors. theta energy: -87.308 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1342.741861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.741861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.741861 (E_RNA) where: Base-Base interactions energy: -751.527 where: short stacking energy: -323.220 Base-Backbone interact. energy: -0.812 local terms energy: -347.402627 where: bonds (distance) C4'-P energy: -64.923 bonds (distance) P-C4' energy: -72.643 flat angles C4'-P-C4' energy: -78.095 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -85.651 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1311.878632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.878632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.678632 (E_RNA) where: Base-Base interactions energy: -742.787 where: short stacking energy: -292.448 Base-Backbone interact. energy: -2.383 local terms energy: -325.508492 where: bonds (distance) C4'-P energy: -55.239 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -78.789 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -79.524 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1280.978111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.978111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.578111 (E_RNA) where: Base-Base interactions energy: -730.142 where: short stacking energy: -302.604 Base-Backbone interact. energy: -2.268 local terms energy: -309.168323 where: bonds (distance) C4'-P energy: -57.284 bonds (distance) P-C4' energy: -70.920 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -46.690 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1245.913211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.913211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.713211 (E_RNA) where: Base-Base interactions energy: -698.796 where: short stacking energy: -283.782 Base-Backbone interact. energy: -3.571 local terms energy: -302.347172 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -63.755 flat angles C4'-P-C4' energy: -65.773 flat angles P-C4'-P energy: -48.085 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1597.536646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.536646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.336646 (E_RNA) where: Base-Base interactions energy: -915.040 where: short stacking energy: -394.308 Base-Backbone interact. energy: -3.897 local terms energy: -437.399788 where: bonds (distance) C4'-P energy: -80.510 bonds (distance) P-C4' energy: -87.326 flat angles C4'-P-C4' energy: -91.636 flat angles P-C4'-P energy: -59.868 tors. eta vs tors. theta energy: -118.060 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1571.334496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.334496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.534496 (E_RNA) where: Base-Base interactions energy: -915.463 where: short stacking energy: -387.075 Base-Backbone interact. energy: -0.330 local terms energy: -410.741759 where: bonds (distance) C4'-P energy: -84.614 bonds (distance) P-C4' energy: -80.661 flat angles C4'-P-C4' energy: -75.178 flat angles P-C4'-P energy: -58.335 tors. eta vs tors. theta energy: -111.953 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1552.736401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.736401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.736401 (E_RNA) where: Base-Base interactions energy: -908.026 where: short stacking energy: -386.810 Base-Backbone interact. energy: -1.715 local terms energy: -399.995869 where: bonds (distance) C4'-P energy: -71.803 bonds (distance) P-C4' energy: -76.454 flat angles C4'-P-C4' energy: -89.012 flat angles P-C4'-P energy: -57.013 tors. eta vs tors. theta energy: -105.713 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1494.391987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.391987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.391987 (E_RNA) where: Base-Base interactions energy: -867.056 where: short stacking energy: -382.536 Base-Backbone interact. energy: -2.210 local terms energy: -382.126477 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -90.340 flat angles P-C4'-P energy: -56.487 tors. eta vs tors. theta energy: -105.078 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1387.212643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.212643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.012643 (E_RNA) where: Base-Base interactions energy: -795.288 where: short stacking energy: -342.358 Base-Backbone interact. energy: -2.032 local terms energy: -348.691772 where: bonds (distance) C4'-P energy: -63.242 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -86.799 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -96.123 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1365.481157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.481157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.281157 (E_RNA) where: Base-Base interactions energy: -771.814 where: short stacking energy: -324.224 Base-Backbone interact. energy: 1.991 local terms energy: -354.457916 where: bonds (distance) C4'-P energy: -63.333 bonds (distance) P-C4' energy: -72.839 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -59.051 tors. eta vs tors. theta energy: -90.810 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1351.076644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.076644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.676644 (E_RNA) where: Base-Base interactions energy: -772.759 where: short stacking energy: -312.082 Base-Backbone interact. energy: -1.076 local terms energy: -337.842409 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -79.813 flat angles P-C4'-P energy: -51.338 tors. eta vs tors. theta energy: -81.045 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1327.293352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.293352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.493352 (E_RNA) where: Base-Base interactions energy: -758.251 where: short stacking energy: -327.154 Base-Backbone interact. energy: -2.876 local terms energy: -330.366304 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -75.967 flat angles P-C4'-P energy: -50.071 tors. eta vs tors. theta energy: -88.014 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1264.914018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.914018 (E_RNA) where: Base-Base interactions energy: -692.568 where: short stacking energy: -277.627 Base-Backbone interact. energy: -2.004 local terms energy: -336.342288 where: bonds (distance) C4'-P energy: -54.531 bonds (distance) P-C4' energy: -72.869 flat angles C4'-P-C4' energy: -65.092 flat angles P-C4'-P energy: -59.855 tors. eta vs tors. theta energy: -83.994 Dist. restrs. and SS energy: -234.000 (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: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1222.020969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.020969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.420969 (E_RNA) where: Base-Base interactions energy: -693.930 where: short stacking energy: -264.983 Base-Backbone interact. energy: -0.824 local terms energy: -289.667298 where: bonds (distance) C4'-P energy: -65.590 bonds (distance) P-C4' energy: -62.827 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -42.357 tors. eta vs tors. theta energy: -66.397 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1599.571645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.571645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.771645 (E_RNA) where: Base-Base interactions energy: -924.497 where: short stacking energy: -392.372 Base-Backbone interact. energy: -2.158 local terms energy: -428.116497 where: bonds (distance) C4'-P energy: -79.908 bonds (distance) P-C4' energy: -75.699 flat angles C4'-P-C4' energy: -92.680 flat angles P-C4'-P energy: -63.176 tors. eta vs tors. theta energy: -116.652 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1580.479089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.479089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.279089 (E_RNA) where: Base-Base interactions energy: -923.939 where: short stacking energy: -385.381 Base-Backbone interact. energy: -4.170 local terms energy: -411.170252 where: bonds (distance) C4'-P energy: -81.326 bonds (distance) P-C4' energy: -78.781 flat angles C4'-P-C4' energy: -87.780 flat angles P-C4'-P energy: -52.460 tors. eta vs tors. theta energy: -110.824 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1527.499615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.499615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.499615 (E_RNA) where: Base-Base interactions energy: -889.684 where: short stacking energy: -384.011 Base-Backbone interact. energy: -4.205 local terms energy: -390.610471 where: bonds (distance) C4'-P energy: -69.347 bonds (distance) P-C4' energy: -74.546 flat angles C4'-P-C4' energy: -86.304 flat angles P-C4'-P energy: -55.615 tors. eta vs tors. theta energy: -104.799 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1421.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.290843 (E_RNA) where: Base-Base interactions energy: -814.283 where: short stacking energy: -341.801 Base-Backbone interact. energy: -1.575 local terms energy: -362.432350 where: bonds (distance) C4'-P energy: -68.590 bonds (distance) P-C4' energy: -74.458 flat angles C4'-P-C4' energy: -82.156 flat angles P-C4'-P energy: -47.902 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1479.627820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.627820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.627820 (E_RNA) where: Base-Base interactions energy: -855.963 where: short stacking energy: -354.093 Base-Backbone interact. energy: -3.036 local terms energy: -377.628332 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -74.119 flat angles C4'-P-C4' energy: -86.730 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -103.292 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1355.457991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.457991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.857991 (E_RNA) where: Base-Base interactions energy: -769.910 where: short stacking energy: -322.197 Base-Backbone interact. energy: -0.834 local terms energy: -347.114268 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -66.607 flat angles C4'-P-C4' energy: -83.554 flat angles P-C4'-P energy: -49.456 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1355.754835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.754835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.354835 (E_RNA) where: Base-Base interactions energy: -787.334 where: short stacking energy: -331.345 Base-Backbone interact. energy: -0.402 local terms energy: -328.618954 where: bonds (distance) C4'-P energy: -76.551 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -86.339 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1294.241925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.241925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.641925 (E_RNA) where: Base-Base interactions energy: -738.695 where: short stacking energy: -304.356 Base-Backbone interact. energy: -1.304 local terms energy: -316.643803 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -74.650 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -42.681 tors. eta vs tors. theta energy: -81.148 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1285.754449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.754449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.554449 (E_RNA) where: Base-Base interactions energy: -734.179 where: short stacking energy: -323.824 Base-Backbone interact. energy: -1.616 local terms energy: -308.759431 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -57.750 flat angles C4'-P-C4' energy: -67.312 flat angles P-C4'-P energy: -40.158 tors. eta vs tors. theta energy: -82.172 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1275.470030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.070030 (E_RNA) where: Base-Base interactions energy: -725.467 where: short stacking energy: -292.164 Base-Backbone interact. energy: -0.827 local terms energy: -309.776366 where: bonds (distance) C4'-P energy: -69.155 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -78.128 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -78.247 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1606.549325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.549325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.149325 (E_RNA) where: Base-Base interactions energy: -932.663 where: short stacking energy: -403.585 Base-Backbone interact. energy: 0.014 local terms energy: -434.500981 where: bonds (distance) C4'-P energy: -88.114 bonds (distance) P-C4' energy: -79.299 flat angles C4'-P-C4' energy: -86.203 flat angles P-C4'-P energy: -62.410 tors. eta vs tors. theta energy: -118.475 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1569.816126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.816126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.616126 (E_RNA) where: Base-Base interactions energy: -928.107 where: short stacking energy: -392.244 Base-Backbone interact. energy: -0.914 local terms energy: -399.594917 where: bonds (distance) C4'-P energy: -76.546 bonds (distance) P-C4' energy: -59.857 flat angles C4'-P-C4' energy: -82.511 flat angles P-C4'-P energy: -61.282 tors. eta vs tors. theta energy: -119.398 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -1534.269944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.269944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.469944 (E_RNA) where: Base-Base interactions energy: -907.395 where: short stacking energy: -383.705 Base-Backbone interact. energy: -3.833 local terms energy: -378.242010 where: bonds (distance) C4'-P energy: -65.869 bonds (distance) P-C4' energy: -72.354 flat angles C4'-P-C4' energy: -78.899 flat angles P-C4'-P energy: -58.383 tors. eta vs tors. theta energy: -102.736 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1415.038287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.038287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.238287 (E_RNA) where: Base-Base interactions energy: -795.949 where: short stacking energy: -335.454 Base-Backbone interact. energy: -0.857 local terms energy: -373.431907 where: bonds (distance) C4'-P energy: -83.208 bonds (distance) P-C4' energy: -73.594 flat angles C4'-P-C4' energy: -83.599 flat angles P-C4'-P energy: -50.627 tors. eta vs tors. theta energy: -82.404 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1465.845433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.845433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.045433 (E_RNA) where: Base-Base interactions energy: -859.891 where: short stacking energy: -353.475 Base-Backbone interact. energy: -1.554 local terms energy: -359.600041 where: bonds (distance) C4'-P energy: -74.845 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -99.696 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1401.223427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.223427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.023427 (E_RNA) where: Base-Base interactions energy: -813.653 where: short stacking energy: -342.332 Base-Backbone interact. energy: -1.920 local terms energy: -344.450359 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -67.765 flat angles C4'-P-C4' energy: -79.294 flat angles P-C4'-P energy: -51.956 tors. eta vs tors. theta energy: -89.024 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1357.656408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.656408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.256408 (E_RNA) where: Base-Base interactions energy: -776.431 where: short stacking energy: -326.180 Base-Backbone interact. energy: -1.894 local terms energy: -339.931173 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -75.820 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -98.293 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1296.555755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.555755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.355755 (E_RNA) where: Base-Base interactions energy: -748.437 where: short stacking energy: -295.525 Base-Backbone interact. energy: -1.136 local terms energy: -305.782311 where: bonds (distance) C4'-P energy: -60.601 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -64.100 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1285.715527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.715527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.315527 (E_RNA) where: Base-Base interactions energy: -729.618 where: short stacking energy: -296.437 Base-Backbone interact. energy: 1.761 local terms energy: -318.458280 where: bonds (distance) C4'-P energy: -67.862 bonds (distance) P-C4' energy: -66.537 flat angles C4'-P-C4' energy: -73.249 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -77.367 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1250.519988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.519988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.319988 (E_RNA) where: Base-Base interactions energy: -710.244 where: short stacking energy: -280.511 Base-Backbone interact. energy: -2.028 local terms energy: -297.048093 where: bonds (distance) C4'-P energy: -57.914 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -49.155 tors. eta vs tors. theta energy: -83.760 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1602.615066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.615066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.215066 (E_RNA) where: Base-Base interactions energy: -933.677 where: short stacking energy: -398.207 Base-Backbone interact. energy: -1.689 local terms energy: -427.849657 where: bonds (distance) C4'-P energy: -79.149 bonds (distance) P-C4' energy: -75.346 flat angles C4'-P-C4' energy: -91.072 flat angles P-C4'-P energy: -64.344 tors. eta vs tors. theta energy: -117.939 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1578.575899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.575899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.575899 (E_RNA) where: Base-Base interactions energy: -916.555 where: short stacking energy: -391.270 Base-Backbone interact. energy: -1.527 local terms energy: -417.493289 where: bonds (distance) C4'-P energy: -77.588 bonds (distance) P-C4' energy: -78.838 flat angles C4'-P-C4' energy: -86.389 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -119.799 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1544.012229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.012229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.812229 (E_RNA) where: Base-Base interactions energy: -880.597 where: short stacking energy: -377.745 Base-Backbone interact. energy: -3.262 local terms energy: -418.953040 where: bonds (distance) C4'-P energy: -78.305 bonds (distance) P-C4' energy: -79.073 flat angles C4'-P-C4' energy: -79.603 flat angles P-C4'-P energy: -60.098 tors. eta vs tors. theta energy: -121.874 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1504.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.311044 (E_RNA) where: Base-Base interactions energy: -870.166 where: short stacking energy: -367.734 Base-Backbone interact. energy: -2.146 local terms energy: -390.999400 where: bonds (distance) C4'-P energy: -74.467 bonds (distance) P-C4' energy: -67.758 flat angles C4'-P-C4' energy: -87.796 flat angles P-C4'-P energy: -60.421 tors. eta vs tors. theta energy: -100.558 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1420.553525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.553525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.153525 (E_RNA) where: Base-Base interactions energy: -818.845 where: short stacking energy: -335.584 Base-Backbone interact. energy: -0.023 local terms energy: -362.285547 where: bonds (distance) C4'-P energy: -80.277 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -84.545 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -87.215 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1366.685936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.685936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.285936 (E_RNA) where: Base-Base interactions energy: -776.915 where: short stacking energy: -325.882 Base-Backbone interact. energy: -2.078 local terms energy: -348.293861 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -74.271 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -85.464 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1349.467516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.467516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.867516 (E_RNA) where: Base-Base interactions energy: -789.577 where: short stacking energy: -312.467 Base-Backbone interact. energy: -3.599 local terms energy: -318.691689 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -66.617 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -91.788 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1285.941983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.941983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.541983 (E_RNA) where: Base-Base interactions energy: -719.322 where: short stacking energy: -304.170 Base-Backbone interact. energy: -1.483 local terms energy: -325.737378 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -74.083 flat angles C4'-P-C4' energy: -73.094 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1280.297725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.297725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.497725 (E_RNA) where: Base-Base interactions energy: -707.611 where: short stacking energy: -289.069 Base-Backbone interact. energy: -2.479 local terms energy: -334.406916 where: bonds (distance) C4'-P energy: -66.210 bonds (distance) P-C4' energy: -68.963 flat angles C4'-P-C4' energy: -76.469 flat angles P-C4'-P energy: -43.922 tors. eta vs tors. theta energy: -78.843 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1255.731739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.731739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.931739 (E_RNA) where: Base-Base interactions energy: -703.529 where: short stacking energy: -278.505 Base-Backbone interact. energy: -2.616 local terms energy: -313.786963 where: bonds (distance) C4'-P energy: -67.666 bonds (distance) P-C4' energy: -64.419 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1611.303404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.303404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.503404 (E_RNA) where: Base-Base interactions energy: -933.226 where: short stacking energy: -400.277 Base-Backbone interact. energy: -2.055 local terms energy: -431.222112 where: bonds (distance) C4'-P energy: -82.107 bonds (distance) P-C4' energy: -77.871 flat angles C4'-P-C4' energy: -92.104 flat angles P-C4'-P energy: -59.140 tors. eta vs tors. theta energy: -120.000 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1577.790841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.790841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.590841 (E_RNA) where: Base-Base interactions energy: -927.824 where: short stacking energy: -396.255 Base-Backbone interact. energy: -0.610 local terms energy: -408.157081 where: bonds (distance) C4'-P energy: -75.198 bonds (distance) P-C4' energy: -80.717 flat angles C4'-P-C4' energy: -85.327 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -112.103 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1553.885660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.885660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.885660 (E_RNA) where: Base-Base interactions energy: -897.247 where: short stacking energy: -380.964 Base-Backbone interact. energy: -0.880 local terms energy: -412.759175 where: bonds (distance) C4'-P energy: -67.326 bonds (distance) P-C4' energy: -72.216 flat angles C4'-P-C4' energy: -91.678 flat angles P-C4'-P energy: -63.057 tors. eta vs tors. theta energy: -118.482 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1502.626396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.626396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.226396 (E_RNA) where: Base-Base interactions energy: -882.128 where: short stacking energy: -366.472 Base-Backbone interact. energy: -0.152 local terms energy: -380.946604 where: bonds (distance) C4'-P energy: -74.586 bonds (distance) P-C4' energy: -71.870 flat angles C4'-P-C4' energy: -81.749 flat angles P-C4'-P energy: -53.085 tors. eta vs tors. theta energy: -99.656 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1383.389486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.389486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.389486 (E_RNA) where: Base-Base interactions energy: -781.478 where: short stacking energy: -325.290 Base-Backbone interact. energy: -4.528 local terms energy: -354.383934 where: bonds (distance) C4'-P energy: -72.732 bonds (distance) P-C4' energy: -73.906 flat angles C4'-P-C4' energy: -71.037 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -91.992 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1392.951840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.951840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.951840 (E_RNA) where: Base-Base interactions energy: -786.726 where: short stacking energy: -340.179 Base-Backbone interact. energy: -1.396 local terms energy: -361.829823 where: bonds (distance) C4'-P energy: -71.708 bonds (distance) P-C4' energy: -71.469 flat angles C4'-P-C4' energy: -73.399 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1317.274589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.274589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.674589 (E_RNA) where: Base-Base interactions energy: -736.844 where: short stacking energy: -296.875 Base-Backbone interact. energy: 0.301 local terms energy: -343.131323 where: bonds (distance) C4'-P energy: -73.780 bonds (distance) P-C4' energy: -52.152 flat angles C4'-P-C4' energy: -75.149 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -87.030 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1302.784261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.784261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.384261 (E_RNA) where: Base-Base interactions energy: -742.823 where: short stacking energy: -297.040 Base-Backbone interact. energy: 0.353 local terms energy: -320.914602 where: bonds (distance) C4'-P energy: -66.656 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -73.510 flat angles P-C4'-P energy: -47.259 tors. eta vs tors. theta energy: -82.557 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1315.499863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.499863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.899863 (E_RNA) where: Base-Base interactions energy: -754.221 where: short stacking energy: -306.660 Base-Backbone interact. energy: -2.395 local terms energy: -321.284114 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -71.815 flat angles C4'-P-C4' energy: -69.778 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -87.218 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1251.132407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.132407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.932407 (E_RNA) where: Base-Base interactions energy: -697.037 where: short stacking energy: -285.981 Base-Backbone interact. energy: 0.832 local terms energy: -313.726857 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -68.110 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -43.029 tors. eta vs tors. theta energy: -77.161 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1595.882720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.882720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.682720 (E_RNA) where: Base-Base interactions energy: -943.758 where: short stacking energy: -388.741 Base-Backbone interact. energy: -3.040 local terms energy: -407.884293 where: bonds (distance) C4'-P energy: -78.950 bonds (distance) P-C4' energy: -69.808 flat angles C4'-P-C4' energy: -80.127 flat angles P-C4'-P energy: -66.207 tors. eta vs tors. theta energy: -112.793 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1571.580383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.580383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.780383 (E_RNA) where: Base-Base interactions energy: -927.531 where: short stacking energy: -401.867 Base-Backbone interact. energy: 0.118 local terms energy: -399.367255 where: bonds (distance) C4'-P energy: -73.847 bonds (distance) P-C4' energy: -63.556 flat angles C4'-P-C4' energy: -87.723 flat angles P-C4'-P energy: -53.935 tors. eta vs tors. theta energy: -120.305 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1550.627599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.627599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.027599 (E_RNA) where: Base-Base interactions energy: -907.659 where: short stacking energy: -389.117 Base-Backbone interact. energy: -3.046 local terms energy: -402.322308 where: bonds (distance) C4'-P energy: -77.600 bonds (distance) P-C4' energy: -72.019 flat angles C4'-P-C4' energy: -86.153 flat angles P-C4'-P energy: -53.760 tors. eta vs tors. theta energy: -112.790 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1514.136420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.136420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.736420 (E_RNA) where: Base-Base interactions energy: -886.269 where: short stacking energy: -383.879 Base-Backbone interact. energy: -1.969 local terms energy: -386.498130 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -80.495 flat angles P-C4'-P energy: -54.028 tors. eta vs tors. theta energy: -105.116 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1380.392867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.392867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.192867 (E_RNA) where: Base-Base interactions energy: -781.677 where: short stacking energy: -339.830 Base-Backbone interact. energy: -2.118 local terms energy: -355.397730 where: bonds (distance) C4'-P energy: -69.068 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -79.467 flat angles P-C4'-P energy: -50.374 tors. eta vs tors. theta energy: -93.669 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1378.615851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.615851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.415851 (E_RNA) where: Base-Base interactions energy: -765.393 where: short stacking energy: -344.308 Base-Backbone interact. energy: -0.001 local terms energy: -372.022340 where: bonds (distance) C4'-P energy: -75.714 bonds (distance) P-C4' energy: -59.360 flat angles C4'-P-C4' energy: -77.579 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -107.461 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1316.651038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.651038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.651038 (E_RNA) where: Base-Base interactions energy: -736.472 where: short stacking energy: -319.165 Base-Backbone interact. energy: -1.189 local terms energy: -335.989796 where: bonds (distance) C4'-P energy: -67.919 bonds (distance) P-C4' energy: -68.588 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -88.854 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1293.764051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.764051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.964051 (E_RNA) where: Base-Base interactions energy: -737.771 where: short stacking energy: -303.219 Base-Backbone interact. energy: 0.467 local terms energy: -320.660749 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -75.834 flat angles C4'-P-C4' energy: -67.306 flat angles P-C4'-P energy: -50.082 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1296.663365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.663365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.463365 (E_RNA) where: Base-Base interactions energy: -729.682 where: short stacking energy: -296.349 Base-Backbone interact. energy: -2.241 local terms energy: -323.540980 where: bonds (distance) C4'-P energy: -53.929 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -78.827 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1253.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.127389 (E_RNA) where: Base-Base interactions energy: -708.574 where: short stacking energy: -275.105 Base-Backbone interact. energy: -2.280 local terms energy: -305.273427 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1607.131649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.131649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.131649 (E_RNA) where: Base-Base interactions energy: -926.292 where: short stacking energy: -400.525 Base-Backbone interact. energy: -2.184 local terms energy: -435.655463 where: bonds (distance) C4'-P energy: -78.283 bonds (distance) P-C4' energy: -80.716 flat angles C4'-P-C4' energy: -95.993 flat angles P-C4'-P energy: -65.562 tors. eta vs tors. theta energy: -115.101 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1573.735021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.735021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.135021 (E_RNA) where: Base-Base interactions energy: -923.802 where: short stacking energy: -402.709 Base-Backbone interact. energy: -1.284 local terms energy: -411.048939 where: bonds (distance) C4'-P energy: -66.032 bonds (distance) P-C4' energy: -83.007 flat angles C4'-P-C4' energy: -90.161 flat angles P-C4'-P energy: -54.527 tors. eta vs tors. theta energy: -117.323 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1550.929963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.929963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.929963 (E_RNA) where: Base-Base interactions energy: -917.474 where: short stacking energy: -373.668 Base-Backbone interact. energy: -2.154 local terms energy: -388.301310 where: bonds (distance) C4'-P energy: -59.103 bonds (distance) P-C4' energy: -72.350 flat angles C4'-P-C4' energy: -84.408 flat angles P-C4'-P energy: -61.375 tors. eta vs tors. theta energy: -111.067 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1521.910966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.910966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.110966 (E_RNA) where: Base-Base interactions energy: -890.561 where: short stacking energy: -373.844 Base-Backbone interact. energy: -5.241 local terms energy: -381.308668 where: bonds (distance) C4'-P energy: -68.890 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -84.487 flat angles P-C4'-P energy: -62.736 tors. eta vs tors. theta energy: -101.977 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1409.413676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.413676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.213676 (E_RNA) where: Base-Base interactions energy: -823.962 where: short stacking energy: -348.434 Base-Backbone interact. energy: -1.437 local terms energy: -342.814888 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -75.825 flat angles C4'-P-C4' energy: -81.400 flat angles P-C4'-P energy: -49.690 tors. eta vs tors. theta energy: -81.340 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1340.966107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.966107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.366107 (E_RNA) where: Base-Base interactions energy: -749.600 where: short stacking energy: -313.399 Base-Backbone interact. energy: -1.110 local terms energy: -352.655837 where: bonds (distance) C4'-P energy: -71.429 bonds (distance) P-C4' energy: -67.168 flat angles C4'-P-C4' energy: -85.629 flat angles P-C4'-P energy: -50.174 tors. eta vs tors. theta energy: -78.256 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1350.357588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.357588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.357588 (E_RNA) where: Base-Base interactions energy: -766.921 where: short stacking energy: -304.743 Base-Backbone interact. energy: -3.725 local terms energy: -336.712311 where: bonds (distance) C4'-P energy: -69.943 bonds (distance) P-C4' energy: -65.490 flat angles C4'-P-C4' energy: -74.292 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -80.971 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1286.291176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.291176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.291176 (E_RNA) where: Base-Base interactions energy: -712.649 where: short stacking energy: -289.625 Base-Backbone interact. energy: -3.841 local terms energy: -335.800759 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -68.004 flat angles C4'-P-C4' energy: -78.373 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -90.775 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1289.173460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.173460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.173460 (E_RNA) where: Base-Base interactions energy: -725.403 where: short stacking energy: -285.031 Base-Backbone interact. energy: -2.693 local terms energy: -318.076663 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -80.860 flat angles P-C4'-P energy: -51.736 tors. eta vs tors. theta energy: -65.517 Dist. restrs. and SS energy: -243.000 (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: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1267.194260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.194260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.994260 (E_RNA) where: Base-Base interactions energy: -726.512 where: short stacking energy: -312.918 Base-Backbone interact. energy: 0.512 local terms energy: -308.993390 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -71.069 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -81.258 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1604.373614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.373614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.573614 (E_RNA) where: Base-Base interactions energy: -939.484 where: short stacking energy: -400.433 Base-Backbone interact. energy: -0.625 local terms energy: -419.464892 where: bonds (distance) C4'-P energy: -74.718 bonds (distance) P-C4' energy: -78.696 flat angles C4'-P-C4' energy: -93.148 flat angles P-C4'-P energy: -55.793 tors. eta vs tors. theta energy: -117.111 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1554.522063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.522063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.122063 (E_RNA) where: Base-Base interactions energy: -908.002 where: short stacking energy: -376.280 Base-Backbone interact. energy: -2.766 local terms energy: -404.354188 where: bonds (distance) C4'-P energy: -74.004 bonds (distance) P-C4' energy: -81.977 flat angles C4'-P-C4' energy: -86.951 flat angles P-C4'-P energy: -53.972 tors. eta vs tors. theta energy: -107.451 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1570.629496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.629496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.429496 (E_RNA) where: Base-Base interactions energy: -911.460 where: short stacking energy: -378.299 Base-Backbone interact. energy: -4.057 local terms energy: -413.912327 where: bonds (distance) C4'-P energy: -86.321 bonds (distance) P-C4' energy: -76.889 flat angles C4'-P-C4' energy: -84.942 flat angles P-C4'-P energy: -47.933 tors. eta vs tors. theta energy: -117.827 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1518.118826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.118826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.318826 (E_RNA) where: Base-Base interactions energy: -888.917 where: short stacking energy: -357.272 Base-Backbone interact. energy: -3.746 local terms energy: -380.655177 where: bonds (distance) C4'-P energy: -70.417 bonds (distance) P-C4' energy: -66.278 flat angles C4'-P-C4' energy: -87.864 flat angles P-C4'-P energy: -55.285 tors. eta vs tors. theta energy: -100.810 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1380.654165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.654165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.254165 (E_RNA) where: Base-Base interactions energy: -762.831 where: short stacking energy: -323.578 Base-Backbone interact. energy: -0.138 local terms energy: -378.285177 where: bonds (distance) C4'-P energy: -69.492 bonds (distance) P-C4' energy: -75.442 flat angles C4'-P-C4' energy: -85.815 flat angles P-C4'-P energy: -59.379 tors. eta vs tors. theta energy: -88.157 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1374.343671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.343671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.543671 (E_RNA) where: Base-Base interactions energy: -786.054 where: short stacking energy: -324.358 Base-Backbone interact. energy: -1.016 local terms energy: -351.473948 where: bonds (distance) C4'-P energy: -78.749 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -79.699 flat angles P-C4'-P energy: -51.529 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1319.921198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.921198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.121198 (E_RNA) where: Base-Base interactions energy: -760.442 where: short stacking energy: -318.189 Base-Backbone interact. energy: 2.523 local terms energy: -317.202179 where: bonds (distance) C4'-P energy: -63.252 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -80.794 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1291.560538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.560538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.760538 (E_RNA) where: Base-Base interactions energy: -742.198 where: short stacking energy: -297.434 Base-Backbone interact. energy: -1.837 local terms energy: -311.725518 where: bonds (distance) C4'-P energy: -51.437 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -55.499 tors. eta vs tors. theta energy: -82.715 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1273.524863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.524863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.524863 (E_RNA) where: Base-Base interactions energy: -718.225 where: short stacking energy: -294.010 Base-Backbone interact. energy: -1.405 local terms energy: -310.894553 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -67.041 flat angles C4'-P-C4' energy: -69.235 flat angles P-C4'-P energy: -39.437 tors. eta vs tors. theta energy: -79.358 Dist. restrs. and SS energy: -243.000 (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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1246.008636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.008636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.808636 (E_RNA) where: Base-Base interactions energy: -693.758 where: short stacking energy: -282.937 Base-Backbone interact. energy: 1.526 local terms energy: -312.575781 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -69.740 flat angles C4'-P-C4' energy: -77.860 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1611.516828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.516828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.316828 (E_RNA) where: Base-Base interactions energy: -947.494 where: short stacking energy: -414.885 Base-Backbone interact. energy: -0.749 local terms energy: -422.073792 where: bonds (distance) C4'-P energy: -79.572 bonds (distance) P-C4' energy: -73.962 flat angles C4'-P-C4' energy: -89.602 flat angles P-C4'-P energy: -57.409 tors. eta vs tors. theta energy: -121.530 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1565.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.471905 (E_RNA) where: Base-Base interactions energy: -923.437 where: short stacking energy: -391.422 Base-Backbone interact. energy: -2.183 local terms energy: -396.850989 where: bonds (distance) C4'-P energy: -75.465 bonds (distance) P-C4' energy: -72.609 flat angles C4'-P-C4' energy: -79.905 flat angles P-C4'-P energy: -61.106 tors. eta vs tors. theta energy: -107.766 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1530.611868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.411868 (E_RNA) where: Base-Base interactions energy: -886.830 where: short stacking energy: -373.134 Base-Backbone interact. energy: -1.872 local terms energy: -400.709113 where: bonds (distance) C4'-P energy: -77.246 bonds (distance) P-C4' energy: -70.501 flat angles C4'-P-C4' energy: -87.314 flat angles P-C4'-P energy: -62.538 tors. eta vs tors. theta energy: -103.111 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1490.902182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.902182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.902182 (E_RNA) where: Base-Base interactions energy: -854.024 where: short stacking energy: -352.929 Base-Backbone interact. energy: -3.437 local terms energy: -390.441200 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -73.706 flat angles C4'-P-C4' energy: -81.589 flat angles P-C4'-P energy: -67.096 tors. eta vs tors. theta energy: -109.016 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1400.341641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.341641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.941641 (E_RNA) where: Base-Base interactions energy: -799.250 where: short stacking energy: -346.471 Base-Backbone interact. energy: 3.511 local terms energy: -365.202746 where: bonds (distance) C4'-P energy: -82.477 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -79.189 flat angles P-C4'-P energy: -50.042 tors. eta vs tors. theta energy: -92.014 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1369.058480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.058480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.058480 (E_RNA) where: Base-Base interactions energy: -776.956 where: short stacking energy: -322.647 Base-Backbone interact. energy: -2.915 local terms energy: -346.187755 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -64.787 flat angles C4'-P-C4' energy: -72.278 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -87.943 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1337.266846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.266846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.866846 (E_RNA) where: Base-Base interactions energy: -744.215 where: short stacking energy: -305.983 Base-Backbone interact. energy: -3.291 local terms energy: -350.360710 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -81.603 flat angles C4'-P-C4' energy: -72.822 flat angles P-C4'-P energy: -49.807 tors. eta vs tors. theta energy: -95.530 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1310.607007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.607007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.807007 (E_RNA) where: Base-Base interactions energy: -743.954 where: short stacking energy: -313.414 Base-Backbone interact. energy: 1.791 local terms energy: -332.644991 where: bonds (distance) C4'-P energy: -66.568 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -77.999 flat angles P-C4'-P energy: -52.348 tors. eta vs tors. theta energy: -77.075 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1293.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.938435 (E_RNA) where: Base-Base interactions energy: -755.237 where: short stacking energy: -310.549 Base-Backbone interact. energy: -1.884 local terms energy: -294.816753 where: bonds (distance) C4'-P energy: -60.448 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -63.711 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -81.673 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1264.543166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.543166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.543166 (E_RNA) where: Base-Base interactions energy: -726.083 where: short stacking energy: -296.816 Base-Backbone interact. energy: -3.254 local terms energy: -292.206872 where: bonds (distance) C4'-P energy: -62.519 bonds (distance) P-C4' energy: -59.894 flat angles C4'-P-C4' energy: -57.102 flat angles P-C4'-P energy: -44.124 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1590.890274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.890274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.890274 (E_RNA) where: Base-Base interactions energy: -933.537 where: short stacking energy: -407.088 Base-Backbone interact. energy: -0.810 local terms energy: -413.542480 where: bonds (distance) C4'-P energy: -72.776 bonds (distance) P-C4' energy: -77.531 flat angles C4'-P-C4' energy: -87.076 flat angles P-C4'-P energy: -57.668 tors. eta vs tors. theta energy: -118.492 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1602.687441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.687441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.287441 (E_RNA) where: Base-Base interactions energy: -940.391 where: short stacking energy: -401.405 Base-Backbone interact. energy: -3.243 local terms energy: -419.653104 where: bonds (distance) C4'-P energy: -78.768 bonds (distance) P-C4' energy: -80.411 flat angles C4'-P-C4' energy: -85.470 flat angles P-C4'-P energy: -64.107 tors. eta vs tors. theta energy: -110.898 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1551.505436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.505436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.505436 (E_RNA) where: Base-Base interactions energy: -895.221 where: short stacking energy: -384.947 Base-Backbone interact. energy: -2.067 local terms energy: -411.216852 where: bonds (distance) C4'-P energy: -71.862 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -88.769 flat angles P-C4'-P energy: -56.884 tors. eta vs tors. theta energy: -116.818 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1510.668141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.668141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.268141 (E_RNA) where: Base-Base interactions energy: -892.410 where: short stacking energy: -375.363 Base-Backbone interact. energy: -2.225 local terms energy: -376.633057 where: bonds (distance) C4'-P energy: -70.840 bonds (distance) P-C4' energy: -78.568 flat angles C4'-P-C4' energy: -70.812 flat angles P-C4'-P energy: -43.028 tors. eta vs tors. theta energy: -113.385 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1426.359245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.359245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.159245 (E_RNA) where: Base-Base interactions energy: -846.829 where: short stacking energy: -347.757 Base-Backbone interact. energy: -3.201 local terms energy: -335.128563 where: bonds (distance) C4'-P energy: -61.191 bonds (distance) P-C4' energy: -61.763 flat angles C4'-P-C4' energy: -77.365 flat angles P-C4'-P energy: -48.303 tors. eta vs tors. theta energy: -86.508 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1357.547190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.547190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.947190 (E_RNA) where: Base-Base interactions energy: -774.003 where: short stacking energy: -328.719 Base-Backbone interact. energy: -5.293 local terms energy: -340.650916 where: bonds (distance) C4'-P energy: -64.974 bonds (distance) P-C4' energy: -72.921 flat angles C4'-P-C4' energy: -77.290 flat angles P-C4'-P energy: -41.488 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1360.271236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.271236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.071236 (E_RNA) where: Base-Base interactions energy: -781.198 where: short stacking energy: -335.367 Base-Backbone interact. energy: -2.011 local terms energy: -335.862081 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -78.131 flat angles C4'-P-C4' energy: -70.031 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -89.743 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1298.519992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.519992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.119992 (E_RNA) where: Base-Base interactions energy: -718.358 where: short stacking energy: -285.006 Base-Backbone interact. energy: 1.215 local terms energy: -341.976656 where: bonds (distance) C4'-P energy: -75.739 bonds (distance) P-C4' energy: -77.151 flat angles C4'-P-C4' energy: -77.375 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -68.561 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1262.990526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.990526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.790526 (E_RNA) where: Base-Base interactions energy: -715.971 where: short stacking energy: -286.298 Base-Backbone interact. energy: 0.873 local terms energy: -306.692281 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -73.880 flat angles P-C4'-P energy: -46.515 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1220.849541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.849541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.249541 (E_RNA) where: Base-Base interactions energy: -697.088 where: short stacking energy: -309.152 Base-Backbone interact. energy: -1.229 local terms energy: -284.931922 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -57.781 flat angles C4'-P-C4' energy: -68.403 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1624.485286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.485286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.685286 (E_RNA) where: Base-Base interactions energy: -933.383 where: short stacking energy: -406.679 Base-Backbone interact. energy: -4.237 local terms energy: -442.065656 where: bonds (distance) C4'-P energy: -85.466 bonds (distance) P-C4' energy: -74.848 flat angles C4'-P-C4' energy: -86.127 flat angles P-C4'-P energy: -74.326 tors. eta vs tors. theta energy: -121.298 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1554.621500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.621500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.821500 (E_RNA) where: Base-Base interactions energy: -912.998 where: short stacking energy: -382.132 Base-Backbone interact. energy: -1.675 local terms energy: -395.148825 where: bonds (distance) C4'-P energy: -72.126 bonds (distance) P-C4' energy: -69.584 flat angles C4'-P-C4' energy: -84.740 flat angles P-C4'-P energy: -53.188 tors. eta vs tors. theta energy: -115.511 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1550.458967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.458967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.258967 (E_RNA) where: Base-Base interactions energy: -892.922 where: short stacking energy: -375.826 Base-Backbone interact. energy: -2.298 local terms energy: -414.039288 where: bonds (distance) C4'-P energy: -80.719 bonds (distance) P-C4' energy: -76.956 flat angles C4'-P-C4' energy: -87.510 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -108.874 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1496.032657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.032657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.232657 (E_RNA) where: Base-Base interactions energy: -870.606 where: short stacking energy: -353.033 Base-Backbone interact. energy: -3.230 local terms energy: -377.396967 where: bonds (distance) C4'-P energy: -64.560 bonds (distance) P-C4' energy: -74.924 flat angles C4'-P-C4' energy: -84.117 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -105.906 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1441.845319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.845319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.845319 (E_RNA) where: Base-Base interactions energy: -856.084 where: short stacking energy: -350.381 Base-Backbone interact. energy: -3.149 local terms energy: -339.612586 where: bonds (distance) C4'-P energy: -66.525 bonds (distance) P-C4' energy: -62.521 flat angles C4'-P-C4' energy: -73.776 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -96.987 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1369.322291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.322291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.322291 (E_RNA) where: Base-Base interactions energy: -790.176 where: short stacking energy: -344.304 Base-Backbone interact. energy: -0.760 local terms energy: -344.386055 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -60.115 flat angles C4'-P-C4' energy: -78.612 flat angles P-C4'-P energy: -56.037 tors. eta vs tors. theta energy: -90.253 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1368.039421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.039421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.039421 (E_RNA) where: Base-Base interactions energy: -763.485 where: short stacking energy: -319.928 Base-Backbone interact. energy: -2.314 local terms energy: -359.241182 where: bonds (distance) C4'-P energy: -69.728 bonds (distance) P-C4' energy: -57.939 flat angles C4'-P-C4' energy: -86.723 flat angles P-C4'-P energy: -54.934 tors. eta vs tors. theta energy: -89.918 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1340.739168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.739168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.539168 (E_RNA) where: Base-Base interactions energy: -756.768 where: short stacking energy: -315.848 Base-Backbone interact. energy: -1.212 local terms energy: -341.558922 where: bonds (distance) C4'-P energy: -63.173 bonds (distance) P-C4' energy: -64.525 flat angles C4'-P-C4' energy: -69.523 flat angles P-C4'-P energy: -57.927 tors. eta vs tors. theta energy: -86.412 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1255.088583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.088583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.288583 (E_RNA) where: Base-Base interactions energy: -711.972 where: short stacking energy: -287.786 Base-Backbone interact. energy: 0.967 local terms energy: -308.283574 where: bonds (distance) C4'-P energy: -55.548 bonds (distance) P-C4' energy: -65.387 flat angles C4'-P-C4' energy: -61.674 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -83.830 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1217.503691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.503691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.103691 (E_RNA) where: Base-Base interactions energy: -694.366 where: short stacking energy: -261.702 Base-Backbone interact. energy: -0.552 local terms energy: -283.185229 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -54.936 flat angles C4'-P-C4' energy: -66.728 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -64.381 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1586.158997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.158997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.358997 (E_RNA) where: Base-Base interactions energy: -921.696 where: short stacking energy: -374.076 Base-Backbone interact. energy: -5.064 local terms energy: -414.598951 where: bonds (distance) C4'-P energy: -85.052 bonds (distance) P-C4' energy: -76.235 flat angles C4'-P-C4' energy: -85.003 flat angles P-C4'-P energy: -60.127 tors. eta vs tors. theta energy: -108.181 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1569.094984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.094984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.094984 (E_RNA) where: Base-Base interactions energy: -902.360 where: short stacking energy: -377.183 Base-Backbone interact. energy: -1.824 local terms energy: -421.910689 where: bonds (distance) C4'-P energy: -77.399 bonds (distance) P-C4' energy: -81.898 flat angles C4'-P-C4' energy: -84.782 flat angles P-C4'-P energy: -68.020 tors. eta vs tors. theta energy: -109.812 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1544.998031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.998031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.998031 (E_RNA) where: Base-Base interactions energy: -905.739 where: short stacking energy: -376.928 Base-Backbone interact. energy: -3.047 local terms energy: -393.211668 where: bonds (distance) C4'-P energy: -71.380 bonds (distance) P-C4' energy: -79.510 flat angles C4'-P-C4' energy: -88.406 flat angles P-C4'-P energy: -47.664 tors. eta vs tors. theta energy: -106.251 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1505.866089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.866089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.666089 (E_RNA) where: Base-Base interactions energy: -878.500 where: short stacking energy: -359.893 Base-Backbone interact. energy: 1.095 local terms energy: -387.261133 where: bonds (distance) C4'-P energy: -66.837 bonds (distance) P-C4' energy: -77.133 flat angles C4'-P-C4' energy: -77.756 flat angles P-C4'-P energy: -55.177 tors. eta vs tors. theta energy: -110.358 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1417.698740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.698740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.098740 (E_RNA) where: Base-Base interactions energy: -831.357 where: short stacking energy: -351.574 Base-Backbone interact. energy: -0.097 local terms energy: -348.644810 where: bonds (distance) C4'-P energy: -73.893 bonds (distance) P-C4' energy: -59.115 flat angles C4'-P-C4' energy: -78.428 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -93.918 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1373.400672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.400672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.200672 (E_RNA) where: Base-Base interactions energy: -791.598 where: short stacking energy: -326.707 Base-Backbone interact. energy: -3.370 local terms energy: -337.233060 where: bonds (distance) C4'-P energy: -68.083 bonds (distance) P-C4' energy: -60.245 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -57.275 tors. eta vs tors. theta energy: -84.833 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1361.166310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.166310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.966310 (E_RNA) where: Base-Base interactions energy: -764.791 where: short stacking energy: -315.352 Base-Backbone interact. energy: -2.836 local terms energy: -352.338729 where: bonds (distance) C4'-P energy: -68.167 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -79.486 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -94.387 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1311.391966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.391966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.591966 (E_RNA) where: Base-Base interactions energy: -740.364 where: short stacking energy: -310.729 Base-Backbone interact. energy: 2.626 local terms energy: -337.853894 where: bonds (distance) C4'-P energy: -78.550 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -66.828 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -79.853 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1302.825360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.825360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.625360 (E_RNA) where: Base-Base interactions energy: -723.568 where: short stacking energy: -305.032 Base-Backbone interact. energy: -2.047 local terms energy: -336.010744 where: bonds (distance) C4'-P energy: -49.191 bonds (distance) P-C4' energy: -77.283 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -52.255 tors. eta vs tors. theta energy: -83.003 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1242.157895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.157895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.157895 (E_RNA) where: Base-Base interactions energy: -693.977 where: short stacking energy: -291.582 Base-Backbone interact. energy: -2.142 local terms energy: -312.038819 where: bonds (distance) C4'-P energy: -69.565 bonds (distance) P-C4' energy: -56.858 flat angles C4'-P-C4' energy: -61.857 flat angles P-C4'-P energy: -45.630 tors. eta vs tors. theta energy: -78.129 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1595.619776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.619776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.619776 (E_RNA) where: Base-Base interactions energy: -925.928 where: short stacking energy: -383.893 Base-Backbone interact. energy: -3.389 local terms energy: -423.302798 where: bonds (distance) C4'-P energy: -75.560 bonds (distance) P-C4' energy: -84.853 flat angles C4'-P-C4' energy: -86.246 flat angles P-C4'-P energy: -68.337 tors. eta vs tors. theta energy: -108.306 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1588.734182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.734182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.734182 (E_RNA) where: Base-Base interactions energy: -943.001 where: short stacking energy: -376.114 Base-Backbone interact. energy: -4.278 local terms energy: -398.454334 where: bonds (distance) C4'-P energy: -75.821 bonds (distance) P-C4' energy: -74.517 flat angles C4'-P-C4' energy: -85.176 flat angles P-C4'-P energy: -57.827 tors. eta vs tors. theta energy: -105.114 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1547.341081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.341081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.141081 (E_RNA) where: Base-Base interactions energy: -896.091 where: short stacking energy: -375.114 Base-Backbone interact. energy: -1.923 local terms energy: -408.127169 where: bonds (distance) C4'-P energy: -75.216 bonds (distance) P-C4' energy: -74.547 flat angles C4'-P-C4' energy: -90.031 flat angles P-C4'-P energy: -54.573 tors. eta vs tors. theta energy: -113.760 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1517.621285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.621285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.621285 (E_RNA) where: Base-Base interactions energy: -876.202 where: short stacking energy: -368.668 Base-Backbone interact. energy: -1.500 local terms energy: -396.919730 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -78.031 flat angles C4'-P-C4' energy: -86.972 flat angles P-C4'-P energy: -54.776 tors. eta vs tors. theta energy: -106.831 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1415.775396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.775396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.975396 (E_RNA) where: Base-Base interactions energy: -810.614 where: short stacking energy: -315.641 Base-Backbone interact. energy: 0.243 local terms energy: -360.603947 where: bonds (distance) C4'-P energy: -79.724 bonds (distance) P-C4' energy: -68.534 flat angles C4'-P-C4' energy: -73.975 flat angles P-C4'-P energy: -58.138 tors. eta vs tors. theta energy: -80.232 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1374.808752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.808752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.808752 (E_RNA) where: Base-Base interactions energy: -779.573 where: short stacking energy: -324.797 Base-Backbone interact. energy: 2.219 local terms energy: -354.455038 where: bonds (distance) C4'-P energy: -63.779 bonds (distance) P-C4' energy: -74.005 flat angles C4'-P-C4' energy: -81.092 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -88.958 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1345.065554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.065554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.065554 (E_RNA) where: Base-Base interactions energy: -764.541 where: short stacking energy: -312.992 Base-Backbone interact. energy: -2.594 local terms energy: -334.931314 where: bonds (distance) C4'-P energy: -56.141 bonds (distance) P-C4' energy: -64.918 flat angles C4'-P-C4' energy: -72.614 flat angles P-C4'-P energy: -56.941 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1317.367154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.367154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.767154 (E_RNA) where: Base-Base interactions energy: -751.553 where: short stacking energy: -299.952 Base-Backbone interact. energy: -3.227 local terms energy: -324.987740 where: bonds (distance) C4'-P energy: -68.360 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -48.276 tors. eta vs tors. theta energy: -88.941 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1247.117058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.117058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.517058 (E_RNA) where: Base-Base interactions energy: -692.410 where: short stacking energy: -280.892 Base-Backbone interact. energy: -0.467 local terms energy: -316.640530 where: bonds (distance) C4'-P energy: -61.805 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -74.298 flat angles P-C4'-P energy: -47.053 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1253.466425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.466425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.466425 (E_RNA) where: Base-Base interactions energy: -682.847 where: short stacking energy: -273.197 Base-Backbone interact. energy: -2.848 local terms energy: -333.771982 where: bonds (distance) C4'-P energy: -55.345 bonds (distance) P-C4' energy: -73.308 flat angles C4'-P-C4' energy: -71.207 flat angles P-C4'-P energy: -53.752 tors. eta vs tors. theta energy: -80.160 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1601.947790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.947790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.147790 (E_RNA) where: Base-Base interactions energy: -913.302 where: short stacking energy: -395.013 Base-Backbone interact. energy: 0.214 local terms energy: -444.060358 where: bonds (distance) C4'-P energy: -84.752 bonds (distance) P-C4' energy: -87.741 flat angles C4'-P-C4' energy: -89.818 flat angles P-C4'-P energy: -64.860 tors. eta vs tors. theta energy: -116.890 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1569.522629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.522629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.522629 (E_RNA) where: Base-Base interactions energy: -924.778 where: short stacking energy: -402.529 Base-Backbone interact. energy: -1.816 local terms energy: -399.929021 where: bonds (distance) C4'-P energy: -65.734 bonds (distance) P-C4' energy: -67.670 flat angles C4'-P-C4' energy: -87.462 flat angles P-C4'-P energy: -63.074 tors. eta vs tors. theta energy: -115.989 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1548.106073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.106073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.106073 (E_RNA) where: Base-Base interactions energy: -907.258 where: short stacking energy: -385.164 Base-Backbone interact. energy: -3.400 local terms energy: -394.448727 where: bonds (distance) C4'-P energy: -77.576 bonds (distance) P-C4' energy: -69.629 flat angles C4'-P-C4' energy: -88.374 flat angles P-C4'-P energy: -47.736 tors. eta vs tors. theta energy: -111.133 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1514.867223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.867223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.467223 (E_RNA) where: Base-Base interactions energy: -881.317 where: short stacking energy: -370.439 Base-Backbone interact. energy: -0.567 local terms energy: -393.582747 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -72.759 flat angles C4'-P-C4' energy: -83.723 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -113.816 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1428.745148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.745148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.345148 (E_RNA) where: Base-Base interactions energy: -844.097 where: short stacking energy: -334.720 Base-Backbone interact. energy: -0.892 local terms energy: -344.356861 where: bonds (distance) C4'-P energy: -72.573 bonds (distance) P-C4' energy: -59.836 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -51.589 tors. eta vs tors. theta energy: -92.878 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1386.796810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.796810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.996810 (E_RNA) where: Base-Base interactions energy: -777.767 where: short stacking energy: -325.739 Base-Backbone interact. energy: -1.082 local terms energy: -363.147926 where: bonds (distance) C4'-P energy: -63.907 bonds (distance) P-C4' energy: -77.210 flat angles C4'-P-C4' energy: -84.371 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1335.003548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.003548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.403548 (E_RNA) where: Base-Base interactions energy: -741.675 where: short stacking energy: -294.638 Base-Backbone interact. energy: -2.705 local terms energy: -353.023486 where: bonds (distance) C4'-P energy: -70.203 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -81.407 flat angles P-C4'-P energy: -58.318 tors. eta vs tors. theta energy: -81.384 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1308.348503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.348503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.948503 (E_RNA) where: Base-Base interactions energy: -726.768 where: short stacking energy: -312.523 Base-Backbone interact. energy: -2.105 local terms energy: -340.074839 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -69.001 flat angles P-C4'-P energy: -53.592 tors. eta vs tors. theta energy: -82.993 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1247.901192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.901192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.301192 (E_RNA) where: Base-Base interactions energy: -707.959 where: short stacking energy: -293.082 Base-Backbone interact. energy: -0.486 local terms energy: -310.856411 where: bonds (distance) C4'-P energy: -57.232 bonds (distance) P-C4' energy: -75.147 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1216.935782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.935782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.935782 (E_RNA) where: Base-Base interactions energy: -689.383 where: short stacking energy: -279.255 Base-Backbone interact. energy: 2.118 local terms energy: -286.670635 where: bonds (distance) C4'-P energy: -51.517 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -48.631 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1599.304143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.304143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.904143 (E_RNA) where: Base-Base interactions energy: -913.153 where: short stacking energy: -386.004 Base-Backbone interact. energy: -4.279 local terms energy: -442.472405 where: bonds (distance) C4'-P energy: -86.819 bonds (distance) P-C4' energy: -85.425 flat angles C4'-P-C4' energy: -91.076 flat angles P-C4'-P energy: -63.486 tors. eta vs tors. theta energy: -115.666 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1578.343220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.343220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.143220 (E_RNA) where: Base-Base interactions energy: -918.200 where: short stacking energy: -376.514 Base-Backbone interact. energy: 0.611 local terms energy: -419.554384 where: bonds (distance) C4'-P energy: -81.002 bonds (distance) P-C4' energy: -80.929 flat angles C4'-P-C4' energy: -90.395 flat angles P-C4'-P energy: -59.639 tors. eta vs tors. theta energy: -107.589 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1544.731746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.731746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.331746 (E_RNA) where: Base-Base interactions energy: -911.899 where: short stacking energy: -376.394 Base-Backbone interact. energy: -0.968 local terms energy: -392.464843 where: bonds (distance) C4'-P energy: -66.833 bonds (distance) P-C4' energy: -74.647 flat angles C4'-P-C4' energy: -80.397 flat angles P-C4'-P energy: -59.965 tors. eta vs tors. theta energy: -110.623 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -1504.278296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.278296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.878296 (E_RNA) where: Base-Base interactions energy: -874.576 where: short stacking energy: -368.087 Base-Backbone interact. energy: -0.863 local terms energy: -389.439093 where: bonds (distance) C4'-P energy: -66.405 bonds (distance) P-C4' energy: -79.666 flat angles C4'-P-C4' energy: -78.213 flat angles P-C4'-P energy: -53.045 tors. eta vs tors. theta energy: -112.110 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1431.792768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.792768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.392768 (E_RNA) where: Base-Base interactions energy: -818.273 where: short stacking energy: -335.754 Base-Backbone interact. energy: -1.165 local terms energy: -372.954975 where: bonds (distance) C4'-P energy: -67.869 bonds (distance) P-C4' energy: -80.772 flat angles C4'-P-C4' energy: -74.656 flat angles P-C4'-P energy: -50.442 tors. eta vs tors. theta energy: -99.217 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1379.532339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.532339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.732339 (E_RNA) where: Base-Base interactions energy: -786.566 where: short stacking energy: -320.444 Base-Backbone interact. energy: -4.190 local terms energy: -352.977151 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -73.075 flat angles C4'-P-C4' energy: -77.562 flat angles P-C4'-P energy: -52.255 tors. eta vs tors. theta energy: -82.491 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1342.116591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.116591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.116591 (E_RNA) where: Base-Base interactions energy: -759.333 where: short stacking energy: -307.330 Base-Backbone interact. energy: -1.076 local terms energy: -338.707811 where: bonds (distance) C4'-P energy: -72.135 bonds (distance) P-C4' energy: -61.145 flat angles C4'-P-C4' energy: -76.898 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -75.858 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1313.122535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.122535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.522535 (E_RNA) where: Base-Base interactions energy: -747.834 where: short stacking energy: -313.614 Base-Backbone interact. energy: -1.865 local terms energy: -325.823565 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -60.736 flat angles C4'-P-C4' energy: -78.606 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1253.978806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.978806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.578806 (E_RNA) where: Base-Base interactions energy: -697.533 where: short stacking energy: -279.086 Base-Backbone interact. energy: -1.486 local terms energy: -315.560082 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -77.521 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -74.678 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1232.898610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.898610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.898610 (E_RNA) where: Base-Base interactions energy: -715.694 where: short stacking energy: -281.639 Base-Backbone interact. energy: -0.853 local terms energy: -273.351180 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -66.290 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -60.845 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1593.880048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.880048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.880048 (E_RNA) where: Base-Base interactions energy: -929.805 where: short stacking energy: -399.281 Base-Backbone interact. energy: -2.331 local terms energy: -418.744653 where: bonds (distance) C4'-P energy: -77.109 bonds (distance) P-C4' energy: -76.457 flat angles C4'-P-C4' energy: -84.594 flat angles P-C4'-P energy: -62.912 tors. eta vs tors. theta energy: -117.672 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1576.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.473915 (E_RNA) where: Base-Base interactions energy: -911.554 where: short stacking energy: -392.566 Base-Backbone interact. energy: -1.548 local terms energy: -418.371682 where: bonds (distance) C4'-P energy: -76.743 bonds (distance) P-C4' energy: -75.947 flat angles C4'-P-C4' energy: -91.718 flat angles P-C4'-P energy: -61.695 tors. eta vs tors. theta energy: -112.270 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1542.172434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.172434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.172434 (E_RNA) where: Base-Base interactions energy: -876.429 where: short stacking energy: -359.206 Base-Backbone interact. energy: 0.487 local terms energy: -423.230275 where: bonds (distance) C4'-P energy: -72.891 bonds (distance) P-C4' energy: -83.278 flat angles C4'-P-C4' energy: -90.669 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -114.031 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1510.650107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.650107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.650107 (E_RNA) where: Base-Base interactions energy: -881.116 where: short stacking energy: -371.847 Base-Backbone interact. energy: -0.543 local terms energy: -385.991487 where: bonds (distance) C4'-P energy: -62.880 bonds (distance) P-C4' energy: -75.347 flat angles C4'-P-C4' energy: -83.346 flat angles P-C4'-P energy: -53.635 tors. eta vs tors. theta energy: -110.783 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1423.569629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.569629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.569629 (E_RNA) where: Base-Base interactions energy: -832.222 where: short stacking energy: -356.935 Base-Backbone interact. energy: -2.648 local terms energy: -345.698907 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -76.491 flat angles C4'-P-C4' energy: -71.441 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -104.717 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1382.439039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.439039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.039039 (E_RNA) where: Base-Base interactions energy: -807.939 where: short stacking energy: -331.856 Base-Backbone interact. energy: -1.692 local terms energy: -333.407674 where: bonds (distance) C4'-P energy: -70.940 bonds (distance) P-C4' energy: -65.072 flat angles C4'-P-C4' energy: -71.511 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -81.166 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1322.591188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.591188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.991188 (E_RNA) where: Base-Base interactions energy: -749.243 where: short stacking energy: -322.242 Base-Backbone interact. energy: -2.159 local terms energy: -333.588881 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -63.655 flat angles C4'-P-C4' energy: -73.167 flat angles P-C4'-P energy: -49.935 tors. eta vs tors. theta energy: -82.055 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1313.027201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.027201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.827201 (E_RNA) where: Base-Base interactions energy: -759.725 where: short stacking energy: -312.254 Base-Backbone interact. energy: -2.554 local terms energy: -309.548060 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -73.342 flat angles P-C4'-P energy: -53.680 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1308.866450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.866450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.866450 (E_RNA) where: Base-Base interactions energy: -747.427 where: short stacking energy: -301.686 Base-Backbone interact. energy: 0.446 local terms energy: -327.885632 where: bonds (distance) C4'-P energy: -60.048 bonds (distance) P-C4' energy: -73.294 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -87.746 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1220.257465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.257465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.257465 (E_RNA) where: Base-Base interactions energy: -682.293 where: short stacking energy: -272.740 Base-Backbone interact. energy: 1.801 local terms energy: -305.766086 where: bonds (distance) C4'-P energy: -68.921 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -75.934 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1605.324820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.324820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.324820 (E_RNA) where: Base-Base interactions energy: -928.465 where: short stacking energy: -405.726 Base-Backbone interact. energy: -2.347 local terms energy: -431.512629 where: bonds (distance) C4'-P energy: -79.168 bonds (distance) P-C4' energy: -77.672 flat angles C4'-P-C4' energy: -91.928 flat angles P-C4'-P energy: -65.662 tors. eta vs tors. theta energy: -117.082 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1567.851247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.851247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.851247 (E_RNA) where: Base-Base interactions energy: -899.639 where: short stacking energy: -390.616 Base-Backbone interact. energy: -0.880 local terms energy: -424.332357 where: bonds (distance) C4'-P energy: -74.993 bonds (distance) P-C4' energy: -81.238 flat angles C4'-P-C4' energy: -89.072 flat angles P-C4'-P energy: -65.036 tors. eta vs tors. theta energy: -113.994 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1531.459418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.459418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.659418 (E_RNA) where: Base-Base interactions energy: -888.104 where: short stacking energy: -380.441 Base-Backbone interact. energy: -4.082 local terms energy: -394.473675 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -79.661 flat angles C4'-P-C4' energy: -79.849 flat angles P-C4'-P energy: -59.171 tors. eta vs tors. theta energy: -117.123 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1507.111554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.111554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.111554 (E_RNA) where: Base-Base interactions energy: -872.641 where: short stacking energy: -372.028 Base-Backbone interact. energy: -0.983 local terms energy: -390.487105 where: bonds (distance) C4'-P energy: -68.976 bonds (distance) P-C4' energy: -75.590 flat angles C4'-P-C4' energy: -89.759 flat angles P-C4'-P energy: -44.783 tors. eta vs tors. theta energy: -111.379 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1408.298505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.298505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.698505 (E_RNA) where: Base-Base interactions energy: -806.993 where: short stacking energy: -328.652 Base-Backbone interact. energy: -4.198 local terms energy: -359.507331 where: bonds (distance) C4'-P energy: -66.997 bonds (distance) P-C4' energy: -68.774 flat angles C4'-P-C4' energy: -78.295 flat angles P-C4'-P energy: -46.949 tors. eta vs tors. theta energy: -98.493 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1373.138765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.138765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.538765 (E_RNA) where: Base-Base interactions energy: -784.816 where: short stacking energy: -336.341 Base-Backbone interact. energy: -1.860 local terms energy: -348.862641 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -70.250 flat angles C4'-P-C4' energy: -75.182 flat angles P-C4'-P energy: -54.900 tors. eta vs tors. theta energy: -87.858 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1313.274321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.274321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.674321 (E_RNA) where: Base-Base interactions energy: -757.388 where: short stacking energy: -315.653 Base-Backbone interact. energy: -0.517 local terms energy: -317.769471 where: bonds (distance) C4'-P energy: -56.762 bonds (distance) P-C4' energy: -67.663 flat angles C4'-P-C4' energy: -77.389 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -82.317 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1300.833176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.833176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.833176 (E_RNA) where: Base-Base interactions energy: -719.348 where: short stacking energy: -306.640 Base-Backbone interact. energy: -0.537 local terms energy: -337.948599 where: bonds (distance) C4'-P energy: -71.712 bonds (distance) P-C4' energy: -56.762 flat angles C4'-P-C4' energy: -82.106 flat angles P-C4'-P energy: -45.912 tors. eta vs tors. theta energy: -81.456 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1266.585644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.585644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.185644 (E_RNA) where: Base-Base interactions energy: -709.995 where: short stacking energy: -288.648 Base-Backbone interact. energy: -2.507 local terms energy: -314.683533 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -64.792 flat angles C4'-P-C4' energy: -60.850 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -87.188 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1271.403525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.403525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.803525 (E_RNA) where: Base-Base interactions energy: -687.738 where: short stacking energy: -299.304 Base-Backbone interact. energy: -0.903 local terms energy: -345.162120 where: bonds (distance) C4'-P energy: -60.958 bonds (distance) P-C4' energy: -72.217 flat angles C4'-P-C4' energy: -76.086 flat angles P-C4'-P energy: -50.540 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1594.939182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.939182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.539182 (E_RNA) where: Base-Base interactions energy: -935.779 where: short stacking energy: -409.699 Base-Backbone interact. energy: -3.300 local terms energy: -416.459955 where: bonds (distance) C4'-P energy: -74.263 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -82.202 flat angles P-C4'-P energy: -57.498 tors. eta vs tors. theta energy: -120.615 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1549.245749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.245749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.045749 (E_RNA) where: Base-Base interactions energy: -888.710 where: short stacking energy: -383.933 Base-Backbone interact. energy: -0.914 local terms energy: -418.421083 where: bonds (distance) C4'-P energy: -77.129 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -94.302 flat angles P-C4'-P energy: -58.579 tors. eta vs tors. theta energy: -109.783 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1544.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.095588 (E_RNA) where: Base-Base interactions energy: -917.809 where: short stacking energy: -408.958 Base-Backbone interact. energy: 1.322 local terms energy: -383.608501 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -76.184 flat angles C4'-P-C4' energy: -84.216 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -122.951 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1512.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.496081 (E_RNA) where: Base-Base interactions energy: -874.634 where: short stacking energy: -384.498 Base-Backbone interact. energy: 1.517 local terms energy: -396.378463 where: bonds (distance) C4'-P energy: -70.861 bonds (distance) P-C4' energy: -79.261 flat angles C4'-P-C4' energy: -77.496 flat angles P-C4'-P energy: -57.428 tors. eta vs tors. theta energy: -111.332 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1406.481598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.481598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.081598 (E_RNA) where: Base-Base interactions energy: -803.924 where: short stacking energy: -347.780 Base-Backbone interact. energy: -2.135 local terms energy: -361.022929 where: bonds (distance) C4'-P energy: -65.061 bonds (distance) P-C4' energy: -71.756 flat angles C4'-P-C4' energy: -77.737 flat angles P-C4'-P energy: -45.064 tors. eta vs tors. theta energy: -101.405 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1349.374405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.374405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.974405 (E_RNA) where: Base-Base interactions energy: -766.630 where: short stacking energy: -323.301 Base-Backbone interact. energy: 0.542 local terms energy: -343.886865 where: bonds (distance) C4'-P energy: -59.020 bonds (distance) P-C4' energy: -73.477 flat angles C4'-P-C4' energy: -80.792 flat angles P-C4'-P energy: -49.186 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1350.200409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.200409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.000409 (E_RNA) where: Base-Base interactions energy: -764.873 where: short stacking energy: -332.637 Base-Backbone interact. energy: 1.536 local terms energy: -345.662811 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -63.852 flat angles C4'-P-C4' energy: -83.124 flat angles P-C4'-P energy: -51.707 tors. eta vs tors. theta energy: -87.848 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1310.062902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.062902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.262902 (E_RNA) where: Base-Base interactions energy: -727.066 where: short stacking energy: -305.307 Base-Backbone interact. energy: -0.539 local terms energy: -337.657692 where: bonds (distance) C4'-P energy: -70.500 bonds (distance) P-C4' energy: -72.632 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -41.433 tors. eta vs tors. theta energy: -85.165 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1254.938675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.938675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.138675 (E_RNA) where: Base-Base interactions energy: -702.793 where: short stacking energy: -286.448 Base-Backbone interact. energy: -1.992 local terms energy: -305.353835 where: bonds (distance) C4'-P energy: -53.114 bonds (distance) P-C4' energy: -66.706 flat angles C4'-P-C4' energy: -69.992 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -76.672 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1268.619983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.619983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.419983 (E_RNA) where: Base-Base interactions energy: -732.847 where: short stacking energy: -302.893 Base-Backbone interact. energy: -2.690 local terms energy: -291.883390 where: bonds (distance) C4'-P energy: -59.596 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -60.131 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1585.642312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.642312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.842312 (E_RNA) where: Base-Base interactions energy: -931.067 where: short stacking energy: -395.855 Base-Backbone interact. energy: -1.507 local terms energy: -408.269009 where: bonds (distance) C4'-P energy: -74.078 bonds (distance) P-C4' energy: -80.960 flat angles C4'-P-C4' energy: -80.223 flat angles P-C4'-P energy: -61.171 tors. eta vs tors. theta energy: -111.838 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1552.290143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.290143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.490143 (E_RNA) where: Base-Base interactions energy: -906.595 where: short stacking energy: -383.875 Base-Backbone interact. energy: -2.635 local terms energy: -398.260537 where: bonds (distance) C4'-P energy: -75.521 bonds (distance) P-C4' energy: -64.653 flat angles C4'-P-C4' energy: -85.358 flat angles P-C4'-P energy: -65.995 tors. eta vs tors. theta energy: -106.734 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1541.536019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.536019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.536019 (E_RNA) where: Base-Base interactions energy: -903.708 where: short stacking energy: -374.939 Base-Backbone interact. energy: -0.745 local terms energy: -394.083286 where: bonds (distance) C4'-P energy: -74.249 bonds (distance) P-C4' energy: -73.342 flat angles C4'-P-C4' energy: -83.545 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -110.045 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1523.851301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.851301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.451301 (E_RNA) where: Base-Base interactions energy: -911.908 where: short stacking energy: -378.751 Base-Backbone interact. energy: 0.122 local terms energy: -372.664529 where: bonds (distance) C4'-P energy: -67.556 bonds (distance) P-C4' energy: -66.245 flat angles C4'-P-C4' energy: -77.569 flat angles P-C4'-P energy: -56.443 tors. eta vs tors. theta energy: -104.851 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1406.656970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.656970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.256970 (E_RNA) where: Base-Base interactions energy: -804.449 where: short stacking energy: -343.390 Base-Backbone interact. energy: -0.820 local terms energy: -361.987556 where: bonds (distance) C4'-P energy: -60.679 bonds (distance) P-C4' energy: -72.037 flat angles C4'-P-C4' energy: -82.926 flat angles P-C4'-P energy: -51.295 tors. eta vs tors. theta energy: -95.050 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1338.032080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.032080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.832080 (E_RNA) where: Base-Base interactions energy: -756.888 where: short stacking energy: -302.249 Base-Backbone interact. energy: -1.451 local terms energy: -338.493060 where: bonds (distance) C4'-P energy: -69.778 bonds (distance) P-C4' energy: -72.857 flat angles C4'-P-C4' energy: -68.778 flat angles P-C4'-P energy: -53.490 tors. eta vs tors. theta energy: -73.590 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1332.688591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.688591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.288591 (E_RNA) where: Base-Base interactions energy: -749.333 where: short stacking energy: -323.451 Base-Backbone interact. energy: -2.049 local terms energy: -350.906243 where: bonds (distance) C4'-P energy: -67.335 bonds (distance) P-C4' energy: -67.086 flat angles C4'-P-C4' energy: -75.841 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -94.593 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1298.707305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.707305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.107305 (E_RNA) where: Base-Base interactions energy: -717.844 where: short stacking energy: -289.044 Base-Backbone interact. energy: -1.880 local terms energy: -341.383476 where: bonds (distance) C4'-P energy: -61.423 bonds (distance) P-C4' energy: -73.234 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -45.020 tors. eta vs tors. theta energy: -84.289 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1255.365766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.365766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.165766 (E_RNA) where: Base-Base interactions energy: -692.634 where: short stacking energy: -279.796 Base-Backbone interact. energy: -0.144 local terms energy: -321.388194 where: bonds (distance) C4'-P energy: -72.543 bonds (distance) P-C4' energy: -67.355 flat angles C4'-P-C4' energy: -67.464 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -73.448 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1207.571020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.571020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.371020 (E_RNA) where: Base-Base interactions energy: -666.954 where: short stacking energy: -264.872 Base-Backbone interact. energy: 5.356 local terms energy: -304.773831 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -53.759 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -50.015 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1599.382840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.382840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.182840 (E_RNA) where: Base-Base interactions energy: -927.898 where: short stacking energy: -408.119 Base-Backbone interact. energy: -1.188 local terms energy: -429.096662 where: bonds (distance) C4'-P energy: -76.283 bonds (distance) P-C4' energy: -81.814 flat angles C4'-P-C4' energy: -92.221 flat angles P-C4'-P energy: -63.403 tors. eta vs tors. theta energy: -115.376 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1582.040732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.040732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.840732 (E_RNA) where: Base-Base interactions energy: -925.714 where: short stacking energy: -397.329 Base-Backbone interact. energy: -1.884 local terms energy: -413.242239 where: bonds (distance) C4'-P energy: -70.648 bonds (distance) P-C4' energy: -71.987 flat angles C4'-P-C4' energy: -89.260 flat angles P-C4'-P energy: -61.179 tors. eta vs tors. theta energy: -120.168 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1550.296455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.296455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.296455 (E_RNA) where: Base-Base interactions energy: -916.281 where: short stacking energy: -392.251 Base-Backbone interact. energy: -2.222 local terms energy: -388.793623 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -67.480 flat angles C4'-P-C4' energy: -84.967 flat angles P-C4'-P energy: -57.528 tors. eta vs tors. theta energy: -115.260 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1516.689768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.689768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.889768 (E_RNA) where: Base-Base interactions energy: -879.444 where: short stacking energy: -364.384 Base-Backbone interact. energy: -0.996 local terms energy: -400.449824 where: bonds (distance) C4'-P energy: -64.728 bonds (distance) P-C4' energy: -78.648 flat angles C4'-P-C4' energy: -90.105 flat angles P-C4'-P energy: -56.513 tors. eta vs tors. theta energy: -110.456 Dist. restrs. and SS energy: -235.800 (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: 217 Temperature: 1.100000 Total energy: -1399.739166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.739166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.539166 (E_RNA) where: Base-Base interactions energy: -803.108 where: short stacking energy: -331.964 Base-Backbone interact. energy: -0.713 local terms energy: -354.717591 where: bonds (distance) C4'-P energy: -59.369 bonds (distance) P-C4' energy: -70.955 flat angles C4'-P-C4' energy: -69.687 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -97.023 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1357.445779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.445779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.845779 (E_RNA) where: Base-Base interactions energy: -779.378 where: short stacking energy: -328.193 Base-Backbone interact. energy: -0.751 local terms energy: -339.716930 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -77.809 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -81.053 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1339.690920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.690920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.890920 (E_RNA) where: Base-Base interactions energy: -762.211 where: short stacking energy: -320.655 Base-Backbone interact. energy: -3.034 local terms energy: -338.645896 where: bonds (distance) C4'-P energy: -75.748 bonds (distance) P-C4' energy: -70.526 flat angles C4'-P-C4' energy: -67.710 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -76.486 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1317.801166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.801166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.201166 (E_RNA) where: Base-Base interactions energy: -727.255 where: short stacking energy: -307.315 Base-Backbone interact. energy: 1.765 local terms energy: -354.710675 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -75.098 flat angles C4'-P-C4' energy: -75.589 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -88.473 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1273.445345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.445345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.445345 (E_RNA) where: Base-Base interactions energy: -728.072 where: short stacking energy: -287.046 Base-Backbone interact. energy: 0.141 local terms energy: -311.513539 where: bonds (distance) C4'-P energy: -68.372 bonds (distance) P-C4' energy: -56.714 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -79.955 Dist. restrs. and SS energy: -234.000 (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: 217 Temperature: 1.350000 Total energy: -1236.423176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.423176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.823176 (E_RNA) where: Base-Base interactions energy: -706.440 where: short stacking energy: -288.540 Base-Backbone interact. energy: -0.351 local terms energy: -292.031910 where: bonds (distance) C4'-P energy: -58.667 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -67.229 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -76.635 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1588.584810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.584810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.584810 (E_RNA) where: Base-Base interactions energy: -937.000 where: short stacking energy: -388.273 Base-Backbone interact. energy: -2.102 local terms energy: -406.482997 where: bonds (distance) C4'-P energy: -70.099 bonds (distance) P-C4' energy: -75.958 flat angles C4'-P-C4' energy: -90.701 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -109.889 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1567.323244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.323244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.323244 (E_RNA) where: Base-Base interactions energy: -909.775 where: short stacking energy: -387.413 Base-Backbone interact. energy: -7.095 local terms energy: -407.453890 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -74.805 flat angles C4'-P-C4' energy: -84.500 flat angles P-C4'-P energy: -61.259 tors. eta vs tors. theta energy: -118.787 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1537.823680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.823680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.423680 (E_RNA) where: Base-Base interactions energy: -909.040 where: short stacking energy: -380.822 Base-Backbone interact. energy: -2.188 local terms energy: -387.195534 where: bonds (distance) C4'-P energy: -64.460 bonds (distance) P-C4' energy: -75.535 flat angles C4'-P-C4' energy: -81.606 flat angles P-C4'-P energy: -57.035 tors. eta vs tors. theta energy: -108.560 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1509.656106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.656106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.056106 (E_RNA) where: Base-Base interactions energy: -876.465 where: short stacking energy: -376.250 Base-Backbone interact. energy: -1.132 local terms energy: -394.458830 where: bonds (distance) C4'-P energy: -72.477 bonds (distance) P-C4' energy: -86.133 flat angles C4'-P-C4' energy: -79.794 flat angles P-C4'-P energy: -46.556 tors. eta vs tors. theta energy: -109.498 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1437.311231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.311231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.911231 (E_RNA) where: Base-Base interactions energy: -805.008 where: short stacking energy: -350.838 Base-Backbone interact. energy: -1.787 local terms energy: -391.116396 where: bonds (distance) C4'-P energy: -85.796 bonds (distance) P-C4' energy: -66.475 flat angles C4'-P-C4' energy: -87.285 flat angles P-C4'-P energy: -53.320 tors. eta vs tors. theta energy: -98.240 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1348.722017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.722017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.922017 (E_RNA) where: Base-Base interactions energy: -768.350 where: short stacking energy: -329.367 Base-Backbone interact. energy: -2.555 local terms energy: -342.017050 where: bonds (distance) C4'-P energy: -62.744 bonds (distance) P-C4' energy: -69.224 flat angles C4'-P-C4' energy: -70.057 flat angles P-C4'-P energy: -61.818 tors. eta vs tors. theta energy: -78.172 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1343.368103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.368103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.168103 (E_RNA) where: Base-Base interactions energy: -749.810 where: short stacking energy: -306.692 Base-Backbone interact. energy: -3.866 local terms energy: -348.492432 where: bonds (distance) C4'-P energy: -66.551 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -87.675 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1294.386851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.386851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.386851 (E_RNA) where: Base-Base interactions energy: -738.695 where: short stacking energy: -312.289 Base-Backbone interact. energy: 3.078 local terms energy: -324.769777 where: bonds (distance) C4'-P energy: -57.444 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -66.916 flat angles P-C4'-P energy: -49.663 tors. eta vs tors. theta energy: -89.282 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1263.536003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.536003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.736003 (E_RNA) where: Base-Base interactions energy: -721.128 where: short stacking energy: -292.949 Base-Backbone interact. energy: 1.704 local terms energy: -308.312922 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -48.777 tors. eta vs tors. theta energy: -74.281 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1253.781008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.781008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.781008 (E_RNA) where: Base-Base interactions energy: -727.288 where: short stacking energy: -302.978 Base-Backbone interact. energy: -1.244 local terms energy: -282.248093 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -53.567 flat angles C4'-P-C4' energy: -65.778 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -74.211 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1615.415838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.415838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.615838 (E_RNA) where: Base-Base interactions energy: -938.184 where: short stacking energy: -412.426 Base-Backbone interact. energy: -2.234 local terms energy: -430.197488 where: bonds (distance) C4'-P energy: -77.350 bonds (distance) P-C4' energy: -85.163 flat angles C4'-P-C4' energy: -84.562 flat angles P-C4'-P energy: -61.961 tors. eta vs tors. theta energy: -121.161 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1550.588572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.588572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.788572 (E_RNA) where: Base-Base interactions energy: -897.084 where: short stacking energy: -386.408 Base-Backbone interact. energy: 0.352 local terms energy: -409.056654 where: bonds (distance) C4'-P energy: -71.888 bonds (distance) P-C4' energy: -78.971 flat angles C4'-P-C4' energy: -89.227 flat angles P-C4'-P energy: -58.976 tors. eta vs tors. theta energy: -109.995 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1550.361694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.361694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.161694 (E_RNA) where: Base-Base interactions energy: -892.664 where: short stacking energy: -398.672 Base-Backbone interact. energy: -2.549 local terms energy: -413.948719 where: bonds (distance) C4'-P energy: -79.584 bonds (distance) P-C4' energy: -74.580 flat angles C4'-P-C4' energy: -83.656 flat angles P-C4'-P energy: -58.361 tors. eta vs tors. theta energy: -117.768 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1514.687906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.687906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.887906 (E_RNA) where: Base-Base interactions energy: -879.587 where: short stacking energy: -375.626 Base-Backbone interact. energy: -2.296 local terms energy: -388.004916 where: bonds (distance) C4'-P energy: -68.446 bonds (distance) P-C4' energy: -66.350 flat angles C4'-P-C4' energy: -81.307 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -112.353 Dist. restrs. and SS energy: -244.800 (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: 219 Temperature: 1.100000 Total energy: -1423.580159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.580159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.980159 (E_RNA) where: Base-Base interactions energy: -802.923 where: short stacking energy: -334.984 Base-Backbone interact. energy: -3.592 local terms energy: -379.465149 where: bonds (distance) C4'-P energy: -74.159 bonds (distance) P-C4' energy: -64.056 flat angles C4'-P-C4' energy: -86.851 flat angles P-C4'-P energy: -60.314 tors. eta vs tors. theta energy: -94.084 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1380.930761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.930761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.930761 (E_RNA) where: Base-Base interactions energy: -786.451 where: short stacking energy: -344.206 Base-Backbone interact. energy: -1.939 local terms energy: -349.540843 where: bonds (distance) C4'-P energy: -59.354 bonds (distance) P-C4' energy: -65.013 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -56.849 tors. eta vs tors. theta energy: -88.295 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1296.814696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.814696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.214696 (E_RNA) where: Base-Base interactions energy: -724.775 where: short stacking energy: -303.377 Base-Backbone interact. energy: -1.207 local terms energy: -333.233182 where: bonds (distance) C4'-P energy: -61.971 bonds (distance) P-C4' energy: -66.562 flat angles C4'-P-C4' energy: -68.400 flat angles P-C4'-P energy: -58.784 tors. eta vs tors. theta energy: -77.515 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1304.593984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.593984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.593984 (E_RNA) where: Base-Base interactions energy: -753.013 where: short stacking energy: -314.519 Base-Backbone interact. energy: -1.528 local terms energy: -307.053258 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -83.030 flat angles P-C4'-P energy: -47.184 tors. eta vs tors. theta energy: -77.328 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1273.902400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.902400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.102400 (E_RNA) where: Base-Base interactions energy: -708.655 where: short stacking energy: -296.096 Base-Backbone interact. energy: -1.475 local terms energy: -327.971927 where: bonds (distance) C4'-P energy: -63.398 bonds (distance) P-C4' energy: -62.358 flat angles C4'-P-C4' energy: -74.576 flat angles P-C4'-P energy: -48.255 tors. eta vs tors. theta energy: -79.384 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1267.840484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.840484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.240484 (E_RNA) where: Base-Base interactions energy: -724.841 where: short stacking energy: -290.695 Base-Backbone interact. energy: -3.096 local terms energy: -302.303949 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -85.001 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -76.735 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1593.688810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.688810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.488810 (E_RNA) where: Base-Base interactions energy: -928.738 where: short stacking energy: -412.321 Base-Backbone interact. energy: -0.435 local terms energy: -423.315416 where: bonds (distance) C4'-P energy: -84.348 bonds (distance) P-C4' energy: -72.729 flat angles C4'-P-C4' energy: -86.273 flat angles P-C4'-P energy: -57.582 tors. eta vs tors. theta energy: -122.384 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1563.692745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.692745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.692745 (E_RNA) where: Base-Base interactions energy: -911.876 where: short stacking energy: -407.704 Base-Backbone interact. energy: -3.837 local terms energy: -404.979640 where: bonds (distance) C4'-P energy: -71.151 bonds (distance) P-C4' energy: -83.048 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -60.541 tors. eta vs tors. theta energy: -109.875 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1535.224895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.224895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.024895 (E_RNA) where: Base-Base interactions energy: -907.244 where: short stacking energy: -386.267 Base-Backbone interact. energy: -0.524 local terms energy: -386.256654 where: bonds (distance) C4'-P energy: -63.434 bonds (distance) P-C4' energy: -77.309 flat angles C4'-P-C4' energy: -82.505 flat angles P-C4'-P energy: -50.139 tors. eta vs tors. theta energy: -112.869 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1485.186145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.186145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.586145 (E_RNA) where: Base-Base interactions energy: -860.505 where: short stacking energy: -371.771 Base-Backbone interact. energy: -1.852 local terms energy: -385.228897 where: bonds (distance) C4'-P energy: -78.934 bonds (distance) P-C4' energy: -64.940 flat angles C4'-P-C4' energy: -86.038 flat angles P-C4'-P energy: -49.608 tors. eta vs tors. theta energy: -105.709 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1438.611040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.611040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.211040 (E_RNA) where: Base-Base interactions energy: -807.748 where: short stacking energy: -349.840 Base-Backbone interact. energy: 0.528 local terms energy: -391.991162 where: bonds (distance) C4'-P energy: -82.620 bonds (distance) P-C4' energy: -76.850 flat angles C4'-P-C4' energy: -87.085 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -90.014 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1369.588373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.588373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.988373 (E_RNA) where: Base-Base interactions energy: -764.991 where: short stacking energy: -334.022 Base-Backbone interact. energy: 0.892 local terms energy: -367.889697 where: bonds (distance) C4'-P energy: -67.921 bonds (distance) P-C4' energy: -65.736 flat angles C4'-P-C4' energy: -82.261 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -100.829 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1322.907733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.907733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.907733 (E_RNA) where: Base-Base interactions energy: -738.909 where: short stacking energy: -305.841 Base-Backbone interact. energy: -3.161 local terms energy: -337.838373 where: bonds (distance) C4'-P energy: -58.125 bonds (distance) P-C4' energy: -78.490 flat angles C4'-P-C4' energy: -75.503 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -81.448 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1285.488718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.488718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.288718 (E_RNA) where: Base-Base interactions energy: -730.263 where: short stacking energy: -302.568 Base-Backbone interact. energy: -1.990 local terms energy: -312.035403 where: bonds (distance) C4'-P energy: -60.067 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -73.065 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1298.013113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.013113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.213113 (E_RNA) where: Base-Base interactions energy: -721.919 where: short stacking energy: -294.414 Base-Backbone interact. energy: -0.062 local terms energy: -340.232143 where: bonds (distance) C4'-P energy: -66.014 bonds (distance) P-C4' energy: -76.834 flat angles C4'-P-C4' energy: -75.102 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -81.135 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1254.802937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.802937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.602937 (E_RNA) where: Base-Base interactions energy: -718.935 where: short stacking energy: -279.769 Base-Backbone interact. energy: -0.934 local terms energy: -293.734240 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -71.448 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1596.206511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.206511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.406511 (E_RNA) where: Base-Base interactions energy: -907.104 where: short stacking energy: -397.071 Base-Backbone interact. energy: 0.437 local terms energy: -444.739060 where: bonds (distance) C4'-P energy: -83.298 bonds (distance) P-C4' energy: -83.958 flat angles C4'-P-C4' energy: -93.520 flat angles P-C4'-P energy: -65.806 tors. eta vs tors. theta energy: -118.157 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1576.555510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.555510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.555510 (E_RNA) where: Base-Base interactions energy: -911.895 where: short stacking energy: -406.238 Base-Backbone interact. energy: -2.148 local terms energy: -419.513212 where: bonds (distance) C4'-P energy: -75.908 bonds (distance) P-C4' energy: -72.665 flat angles C4'-P-C4' energy: -90.950 flat angles P-C4'-P energy: -56.790 tors. eta vs tors. theta energy: -123.200 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1539.512607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.512607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.312607 (E_RNA) where: Base-Base interactions energy: -883.824 where: short stacking energy: -373.863 Base-Backbone interact. energy: 0.615 local terms energy: -415.104102 where: bonds (distance) C4'-P energy: -78.903 bonds (distance) P-C4' energy: -76.296 flat angles C4'-P-C4' energy: -83.653 flat angles P-C4'-P energy: -63.540 tors. eta vs tors. theta energy: -112.712 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1480.197963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.197963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.997963 (E_RNA) where: Base-Base interactions energy: -846.074 where: short stacking energy: -354.817 Base-Backbone interact. energy: -3.152 local terms energy: -389.771514 where: bonds (distance) C4'-P energy: -72.165 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -87.592 flat angles P-C4'-P energy: -57.560 tors. eta vs tors. theta energy: -104.588 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1430.795786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.795786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.395786 (E_RNA) where: Base-Base interactions energy: -831.459 where: short stacking energy: -336.375 Base-Backbone interact. energy: -0.590 local terms energy: -359.345970 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -75.021 flat angles C4'-P-C4' energy: -80.957 flat angles P-C4'-P energy: -36.299 tors. eta vs tors. theta energy: -99.699 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1357.773876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.773876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.373876 (E_RNA) where: Base-Base interactions energy: -738.574 where: short stacking energy: -311.390 Base-Backbone interact. energy: -2.085 local terms energy: -377.714738 where: bonds (distance) C4'-P energy: -78.075 bonds (distance) P-C4' energy: -79.509 flat angles C4'-P-C4' energy: -85.737 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -87.360 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1333.641493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.641493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.441493 (E_RNA) where: Base-Base interactions energy: -748.847 where: short stacking energy: -306.731 Base-Backbone interact. energy: -1.441 local terms energy: -342.153444 where: bonds (distance) C4'-P energy: -77.427 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -74.516 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1314.289038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.289038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.889038 (E_RNA) where: Base-Base interactions energy: -742.745 where: short stacking energy: -305.011 Base-Backbone interact. energy: -3.010 local terms energy: -329.134389 where: bonds (distance) C4'-P energy: -62.167 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -65.745 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: -239.400 (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: 221 Temperature: 1.300000 Total energy: -1265.298789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.298789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.898789 (E_RNA) where: Base-Base interactions energy: -731.268 where: short stacking energy: -305.115 Base-Backbone interact. energy: -2.337 local terms energy: -310.294025 where: bonds (distance) C4'-P energy: -53.541 bonds (distance) P-C4' energy: -64.677 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -79.270 Dist. restrs. and SS energy: -221.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1270.874552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.874552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.274552 (E_RNA) where: Base-Base interactions energy: -710.253 where: short stacking energy: -286.374 Base-Backbone interact. energy: -2.051 local terms energy: -320.971306 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -74.510 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1590.514482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.514482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.714482 (E_RNA) where: Base-Base interactions energy: -922.665 where: short stacking energy: -391.099 Base-Backbone interact. energy: -2.308 local terms energy: -420.741707 where: bonds (distance) C4'-P energy: -75.527 bonds (distance) P-C4' energy: -82.870 flat angles C4'-P-C4' energy: -91.631 flat angles P-C4'-P energy: -53.365 tors. eta vs tors. theta energy: -117.348 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1572.675701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.675701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.675701 (E_RNA) where: Base-Base interactions energy: -922.249 where: short stacking energy: -400.214 Base-Backbone interact. energy: -0.003 local terms energy: -407.423966 where: bonds (distance) C4'-P energy: -73.410 bonds (distance) P-C4' energy: -74.838 flat angles C4'-P-C4' energy: -80.035 flat angles P-C4'-P energy: -67.563 tors. eta vs tors. theta energy: -111.579 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1563.695671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.695671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.895671 (E_RNA) where: Base-Base interactions energy: -910.423 where: short stacking energy: -381.383 Base-Backbone interact. energy: -2.098 local terms energy: -406.374254 where: bonds (distance) C4'-P energy: -73.977 bonds (distance) P-C4' energy: -73.223 flat angles C4'-P-C4' energy: -88.271 flat angles P-C4'-P energy: -63.580 tors. eta vs tors. theta energy: -107.324 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1508.002529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.002529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.802529 (E_RNA) where: Base-Base interactions energy: -860.452 where: short stacking energy: -354.833 Base-Backbone interact. energy: -2.562 local terms energy: -403.789052 where: bonds (distance) C4'-P energy: -78.567 bonds (distance) P-C4' energy: -73.791 flat angles C4'-P-C4' energy: -87.659 flat angles P-C4'-P energy: -59.005 tors. eta vs tors. theta energy: -104.767 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1385.962519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.962519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.962519 (E_RNA) where: Base-Base interactions energy: -775.735 where: short stacking energy: -325.624 Base-Backbone interact. energy: -1.060 local terms energy: -366.168019 where: bonds (distance) C4'-P energy: -86.031 bonds (distance) P-C4' energy: -76.748 flat angles C4'-P-C4' energy: -67.362 flat angles P-C4'-P energy: -50.181 tors. eta vs tors. theta energy: -85.847 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1377.019504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.019504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.819504 (E_RNA) where: Base-Base interactions energy: -772.146 where: short stacking energy: -330.931 Base-Backbone interact. energy: -4.548 local terms energy: -359.125212 where: bonds (distance) C4'-P energy: -61.914 bonds (distance) P-C4' energy: -85.076 flat angles C4'-P-C4' energy: -83.608 flat angles P-C4'-P energy: -42.137 tors. eta vs tors. theta energy: -86.391 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1359.820943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.820943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.420943 (E_RNA) where: Base-Base interactions energy: -783.145 where: short stacking energy: -326.763 Base-Backbone interact. energy: -3.129 local terms energy: -334.146878 where: bonds (distance) C4'-P energy: -72.383 bonds (distance) P-C4' energy: -76.288 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -77.907 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1275.974879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.974879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.574879 (E_RNA) where: Base-Base interactions energy: -718.709 where: short stacking energy: -294.920 Base-Backbone interact. energy: 2.023 local terms energy: -319.889003 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -72.544 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -44.827 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1294.215289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.215289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.015289 (E_RNA) where: Base-Base interactions energy: -715.181 where: short stacking energy: -289.859 Base-Backbone interact. energy: -1.088 local terms energy: -336.746075 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -77.423 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -77.442 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1248.418288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.418288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.818288 (E_RNA) where: Base-Base interactions energy: -703.629 where: short stacking energy: -273.222 Base-Backbone interact. energy: -3.624 local terms energy: -303.565175 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -69.671 flat angles C4'-P-C4' energy: -66.350 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1609.820359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.820359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.020359 (E_RNA) where: Base-Base interactions energy: -946.160 where: short stacking energy: -415.842 Base-Backbone interact. energy: -2.209 local terms energy: -416.650807 where: bonds (distance) C4'-P energy: -75.761 bonds (distance) P-C4' energy: -71.479 flat angles C4'-P-C4' energy: -84.398 flat angles P-C4'-P energy: -64.101 tors. eta vs tors. theta energy: -120.912 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1604.135202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.135202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.135202 (E_RNA) where: Base-Base interactions energy: -923.758 where: short stacking energy: -412.799 Base-Backbone interact. energy: -1.874 local terms energy: -435.502441 where: bonds (distance) C4'-P energy: -79.803 bonds (distance) P-C4' energy: -72.836 flat angles C4'-P-C4' energy: -81.414 flat angles P-C4'-P energy: -70.540 tors. eta vs tors. theta energy: -130.909 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1528.381306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.381306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.581306 (E_RNA) where: Base-Base interactions energy: -895.484 where: short stacking energy: -384.331 Base-Backbone interact. energy: 2.015 local terms energy: -390.112530 where: bonds (distance) C4'-P energy: -69.238 bonds (distance) P-C4' energy: -75.827 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -59.445 tors. eta vs tors. theta energy: -108.335 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1498.889186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.889186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.889186 (E_RNA) where: Base-Base interactions energy: -869.997 where: short stacking energy: -356.156 Base-Backbone interact. energy: -1.409 local terms energy: -384.483342 where: bonds (distance) C4'-P energy: -73.680 bonds (distance) P-C4' energy: -72.259 flat angles C4'-P-C4' energy: -78.632 flat angles P-C4'-P energy: -53.384 tors. eta vs tors. theta energy: -106.529 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1414.235544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.235544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.035544 (E_RNA) where: Base-Base interactions energy: -789.665 where: short stacking energy: -327.039 Base-Backbone interact. energy: -3.018 local terms energy: -380.351754 where: bonds (distance) C4'-P energy: -76.846 bonds (distance) P-C4' energy: -79.429 flat angles C4'-P-C4' energy: -82.396 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -93.155 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1370.101418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.101418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.901418 (E_RNA) where: Base-Base interactions energy: -757.942 where: short stacking energy: -311.683 Base-Backbone interact. energy: -4.014 local terms energy: -366.946016 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -79.610 flat angles C4'-P-C4' energy: -82.539 flat angles P-C4'-P energy: -57.086 tors. eta vs tors. theta energy: -84.772 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1367.647056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.647056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.447056 (E_RNA) where: Base-Base interactions energy: -775.179 where: short stacking energy: -335.720 Base-Backbone interact. energy: -0.854 local terms energy: -350.413623 where: bonds (distance) C4'-P energy: -65.923 bonds (distance) P-C4' energy: -70.697 flat angles C4'-P-C4' energy: -75.763 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -88.109 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1320.006746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.006746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.606746 (E_RNA) where: Base-Base interactions energy: -750.397 where: short stacking energy: -291.541 Base-Backbone interact. energy: -2.175 local terms energy: -328.034316 where: bonds (distance) C4'-P energy: -59.062 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -78.606 flat angles P-C4'-P energy: -53.418 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1278.343219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.343219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.943219 (E_RNA) where: Base-Base interactions energy: -725.581 where: short stacking energy: -293.888 Base-Backbone interact. energy: -1.457 local terms energy: -320.904910 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -74.523 flat angles C4'-P-C4' energy: -75.873 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -81.554 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1269.633602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.633602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.433602 (E_RNA) where: Base-Base interactions energy: -711.727 where: short stacking energy: -292.790 Base-Backbone interact. energy: -1.681 local terms energy: -324.025953 where: bonds (distance) C4'-P energy: -67.954 bonds (distance) P-C4' energy: -61.795 flat angles C4'-P-C4' energy: -72.793 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -75.929 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1619.481780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.481780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.681780 (E_RNA) where: Base-Base interactions energy: -923.873 where: short stacking energy: -389.462 Base-Backbone interact. energy: -5.465 local terms energy: -445.344231 where: bonds (distance) C4'-P energy: -82.469 bonds (distance) P-C4' energy: -79.825 flat angles C4'-P-C4' energy: -91.657 flat angles P-C4'-P energy: -69.453 tors. eta vs tors. theta energy: -121.939 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1581.865933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.865933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.865933 (E_RNA) where: Base-Base interactions energy: -900.889 where: short stacking energy: -396.206 Base-Backbone interact. energy: -2.882 local terms energy: -435.094405 where: bonds (distance) C4'-P energy: -82.613 bonds (distance) P-C4' energy: -76.042 flat angles C4'-P-C4' energy: -91.635 flat angles P-C4'-P energy: -61.474 tors. eta vs tors. theta energy: -123.330 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1510.654546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.654546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.854546 (E_RNA) where: Base-Base interactions energy: -878.511 where: short stacking energy: -371.383 Base-Backbone interact. energy: -3.050 local terms energy: -384.293472 where: bonds (distance) C4'-P energy: -62.834 bonds (distance) P-C4' energy: -79.153 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -114.215 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1511.637757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.637757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.837757 (E_RNA) where: Base-Base interactions energy: -883.796 where: short stacking energy: -355.975 Base-Backbone interact. energy: -3.706 local terms energy: -379.336014 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -80.094 flat angles C4'-P-C4' energy: -77.312 flat angles P-C4'-P energy: -47.027 tors. eta vs tors. theta energy: -110.110 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1388.823916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.823916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.423916 (E_RNA) where: Base-Base interactions energy: -785.515 where: short stacking energy: -328.736 Base-Backbone interact. energy: -1.051 local terms energy: -362.858302 where: bonds (distance) C4'-P energy: -68.367 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -84.587 flat angles P-C4'-P energy: -56.995 tors. eta vs tors. theta energy: -96.275 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1401.717666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.117666 (E_RNA) where: Base-Base interactions energy: -793.603 where: short stacking energy: -333.312 Base-Backbone interact. energy: 0.129 local terms energy: -370.643280 where: bonds (distance) C4'-P energy: -81.279 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -86.486 flat angles P-C4'-P energy: -51.405 tors. eta vs tors. theta energy: -78.539 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1324.593479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.593479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.393479 (E_RNA) where: Base-Base interactions energy: -736.719 where: short stacking energy: -295.968 Base-Backbone interact. energy: -1.638 local terms energy: -345.036277 where: bonds (distance) C4'-P energy: -69.856 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -73.082 flat angles P-C4'-P energy: -52.923 tors. eta vs tors. theta energy: -80.428 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1306.711004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.711004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.511004 (E_RNA) where: Base-Base interactions energy: -735.734 where: short stacking energy: -296.214 Base-Backbone interact. energy: -2.164 local terms energy: -327.613572 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -78.517 flat angles P-C4'-P energy: -47.164 tors. eta vs tors. theta energy: -78.379 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1285.100417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.100417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.300417 (E_RNA) where: Base-Base interactions energy: -735.352 where: short stacking energy: -303.594 Base-Backbone interact. energy: -1.077 local terms energy: -312.871063 where: bonds (distance) C4'-P energy: -69.194 bonds (distance) P-C4' energy: -59.747 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -46.339 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1211.899549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.899549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.899549 (E_RNA) where: Base-Base interactions energy: -683.959 where: short stacking energy: -265.713 Base-Backbone interact. energy: -0.005 local terms energy: -293.934873 where: bonds (distance) C4'-P energy: -59.752 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -68.985 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1587.824705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.824705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.824705 (E_RNA) where: Base-Base interactions energy: -931.410 where: short stacking energy: -392.883 Base-Backbone interact. energy: -2.620 local terms energy: -410.795008 where: bonds (distance) C4'-P energy: -76.776 bonds (distance) P-C4' energy: -79.605 flat angles C4'-P-C4' energy: -79.631 flat angles P-C4'-P energy: -57.235 tors. eta vs tors. theta energy: -117.547 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1597.763779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.763779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.563779 (E_RNA) where: Base-Base interactions energy: -949.393 where: short stacking energy: -395.026 Base-Backbone interact. energy: -1.261 local terms energy: -405.909753 where: bonds (distance) C4'-P energy: -71.325 bonds (distance) P-C4' energy: -77.763 flat angles C4'-P-C4' energy: -84.621 flat angles P-C4'-P energy: -55.245 tors. eta vs tors. theta energy: -116.955 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1528.308293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.308293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.308293 (E_RNA) where: Base-Base interactions energy: -898.763 where: short stacking energy: -376.135 Base-Backbone interact. energy: -1.863 local terms energy: -384.682273 where: bonds (distance) C4'-P energy: -73.279 bonds (distance) P-C4' energy: -77.256 flat angles C4'-P-C4' energy: -72.784 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -114.041 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1519.550586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.550586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.350586 (E_RNA) where: Base-Base interactions energy: -885.804 where: short stacking energy: -380.305 Base-Backbone interact. energy: -2.306 local terms energy: -390.240318 where: bonds (distance) C4'-P energy: -77.782 bonds (distance) P-C4' energy: -67.159 flat angles C4'-P-C4' energy: -77.015 flat angles P-C4'-P energy: -55.038 tors. eta vs tors. theta energy: -113.246 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1420.912083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.912083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.112083 (E_RNA) where: Base-Base interactions energy: -822.763 where: short stacking energy: -350.555 Base-Backbone interact. energy: -0.390 local terms energy: -352.958953 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -68.174 flat angles C4'-P-C4' energy: -74.003 flat angles P-C4'-P energy: -56.045 tors. eta vs tors. theta energy: -96.681 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1360.305146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.305146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.505146 (E_RNA) where: Base-Base interactions energy: -765.054 where: short stacking energy: -326.662 Base-Backbone interact. energy: 0.405 local terms energy: -359.856578 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -68.078 flat angles C4'-P-C4' energy: -86.388 flat angles P-C4'-P energy: -56.349 tors. eta vs tors. theta energy: -79.919 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1346.930228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.930228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.930228 (E_RNA) where: Base-Base interactions energy: -758.741 where: short stacking energy: -313.688 Base-Backbone interact. energy: -2.165 local terms energy: -343.024791 where: bonds (distance) C4'-P energy: -61.053 bonds (distance) P-C4' energy: -65.320 flat angles C4'-P-C4' energy: -75.736 flat angles P-C4'-P energy: -51.982 tors. eta vs tors. theta energy: -88.934 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1324.394077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.394077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.194077 (E_RNA) where: Base-Base interactions energy: -762.457 where: short stacking energy: -311.799 Base-Backbone interact. energy: -1.008 local terms energy: -319.728633 where: bonds (distance) C4'-P energy: -62.912 bonds (distance) P-C4' energy: -60.232 flat angles C4'-P-C4' energy: -69.601 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -77.592 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1243.316660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.316660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.716660 (E_RNA) where: Base-Base interactions energy: -733.342 where: short stacking energy: -302.872 Base-Backbone interact. energy: 1.339 local terms energy: -273.712938 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -65.385 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -75.032 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1239.907359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.907359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.507359 (E_RNA) where: Base-Base interactions energy: -708.051 where: short stacking energy: -294.709 Base-Backbone interact. energy: 0.373 local terms energy: -292.829730 where: bonds (distance) C4'-P energy: -67.566 bonds (distance) P-C4' energy: -53.110 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -69.088 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1589.042860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.042860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.042860 (E_RNA) where: Base-Base interactions energy: -938.433 where: short stacking energy: -400.143 Base-Backbone interact. energy: -2.028 local terms energy: -405.582158 where: bonds (distance) C4'-P energy: -76.195 bonds (distance) P-C4' energy: -73.645 flat angles C4'-P-C4' energy: -85.502 flat angles P-C4'-P energy: -52.544 tors. eta vs tors. theta energy: -117.696 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1582.453310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.453310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.653310 (E_RNA) where: Base-Base interactions energy: -910.363 where: short stacking energy: -383.023 Base-Backbone interact. energy: -0.472 local terms energy: -426.818218 where: bonds (distance) C4'-P energy: -74.956 bonds (distance) P-C4' energy: -84.762 flat angles C4'-P-C4' energy: -90.681 flat angles P-C4'-P energy: -59.830 tors. eta vs tors. theta energy: -116.589 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1555.374495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.374495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.174495 (E_RNA) where: Base-Base interactions energy: -899.114 where: short stacking energy: -378.886 Base-Backbone interact. energy: -0.729 local terms energy: -414.331400 where: bonds (distance) C4'-P energy: -74.694 bonds (distance) P-C4' energy: -74.159 flat angles C4'-P-C4' energy: -86.372 flat angles P-C4'-P energy: -62.197 tors. eta vs tors. theta energy: -116.910 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1531.350237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.350237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.550237 (E_RNA) where: Base-Base interactions energy: -892.142 where: short stacking energy: -353.907 Base-Backbone interact. energy: -2.874 local terms energy: -391.533695 where: bonds (distance) C4'-P energy: -67.243 bonds (distance) P-C4' energy: -78.749 flat angles C4'-P-C4' energy: -89.851 flat angles P-C4'-P energy: -46.667 tors. eta vs tors. theta energy: -109.024 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1390.496547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.496547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.696547 (E_RNA) where: Base-Base interactions energy: -792.814 where: short stacking energy: -352.249 Base-Backbone interact. energy: -2.640 local terms energy: -359.243219 where: bonds (distance) C4'-P energy: -60.702 bonds (distance) P-C4' energy: -75.695 flat angles C4'-P-C4' energy: -90.330 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -92.538 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1374.656321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.656321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.856321 (E_RNA) where: Base-Base interactions energy: -773.455 where: short stacking energy: -324.688 Base-Backbone interact. energy: -0.598 local terms energy: -355.802846 where: bonds (distance) C4'-P energy: -74.992 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -63.709 flat angles P-C4'-P energy: -54.629 tors. eta vs tors. theta energy: -94.718 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1348.781697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.781697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.981697 (E_RNA) where: Base-Base interactions energy: -757.079 where: short stacking energy: -296.915 Base-Backbone interact. energy: -0.655 local terms energy: -346.248404 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -74.055 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -79.569 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1294.210660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.210660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.010660 (E_RNA) where: Base-Base interactions energy: -732.292 where: short stacking energy: -295.323 Base-Backbone interact. energy: -2.047 local terms energy: -318.671243 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -64.451 flat angles C4'-P-C4' energy: -75.230 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -77.702 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1267.805646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.805646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.405646 (E_RNA) where: Base-Base interactions energy: -703.731 where: short stacking energy: -290.302 Base-Backbone interact. energy: 0.039 local terms energy: -324.713846 where: bonds (distance) C4'-P energy: -68.608 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -67.269 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -65.695 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1251.778342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.778342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.578342 (E_RNA) where: Base-Base interactions energy: -704.909 where: short stacking energy: -288.374 Base-Backbone interact. energy: 1.487 local terms energy: -307.156748 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -68.123 flat angles C4'-P-C4' energy: -67.106 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1602.709920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.709920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.309920 (E_RNA) where: Base-Base interactions energy: -932.083 where: short stacking energy: -392.587 Base-Backbone interact. energy: -3.337 local terms energy: -427.890173 where: bonds (distance) C4'-P energy: -75.415 bonds (distance) P-C4' energy: -84.991 flat angles C4'-P-C4' energy: -87.557 flat angles P-C4'-P energy: -59.827 tors. eta vs tors. theta energy: -120.100 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1582.866249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.866249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.666249 (E_RNA) where: Base-Base interactions energy: -921.313 where: short stacking energy: -400.001 Base-Backbone interact. energy: -3.238 local terms energy: -417.115330 where: bonds (distance) C4'-P energy: -76.739 bonds (distance) P-C4' energy: -75.291 flat angles C4'-P-C4' energy: -86.231 flat angles P-C4'-P energy: -60.429 tors. eta vs tors. theta energy: -118.426 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1541.512803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.512803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.312803 (E_RNA) where: Base-Base interactions energy: -899.286 where: short stacking energy: -366.701 Base-Backbone interact. energy: -1.007 local terms energy: -400.019772 where: bonds (distance) C4'-P energy: -68.636 bonds (distance) P-C4' energy: -79.062 flat angles C4'-P-C4' energy: -84.950 flat angles P-C4'-P energy: -56.721 tors. eta vs tors. theta energy: -110.651 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1512.894819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.894819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.894819 (E_RNA) where: Base-Base interactions energy: -890.592 where: short stacking energy: -378.755 Base-Backbone interact. energy: 0.493 local terms energy: -379.795452 where: bonds (distance) C4'-P energy: -67.857 bonds (distance) P-C4' energy: -68.901 flat angles C4'-P-C4' energy: -81.047 flat angles P-C4'-P energy: -50.232 tors. eta vs tors. theta energy: -111.758 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1374.533925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.533925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.333925 (E_RNA) where: Base-Base interactions energy: -779.245 where: short stacking energy: -330.665 Base-Backbone interact. energy: -2.859 local terms energy: -351.230345 where: bonds (distance) C4'-P energy: -69.873 bonds (distance) P-C4' energy: -74.968 flat angles C4'-P-C4' energy: -69.041 flat angles P-C4'-P energy: -47.516 tors. eta vs tors. theta energy: -89.832 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1372.714661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.714661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.114661 (E_RNA) where: Base-Base interactions energy: -763.462 where: short stacking energy: -315.233 Base-Backbone interact. energy: -3.648 local terms energy: -368.005449 where: bonds (distance) C4'-P energy: -70.211 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -82.499 flat angles P-C4'-P energy: -58.745 tors. eta vs tors. theta energy: -93.082 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1311.454490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.454490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.254490 (E_RNA) where: Base-Base interactions energy: -760.678 where: short stacking energy: -322.079 Base-Backbone interact. energy: -1.498 local terms energy: -308.078522 where: bonds (distance) C4'-P energy: -52.072 bonds (distance) P-C4' energy: -67.303 flat angles C4'-P-C4' energy: -72.241 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -75.668 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1284.520314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.520314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.320314 (E_RNA) where: Base-Base interactions energy: -727.762 where: short stacking energy: -306.147 Base-Backbone interact. energy: -2.176 local terms energy: -322.382870 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -72.618 flat angles C4'-P-C4' energy: -72.836 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1271.188946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.188946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.388946 (E_RNA) where: Base-Base interactions energy: -722.125 where: short stacking energy: -299.693 Base-Backbone interact. energy: -1.001 local terms energy: -312.262615 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -74.031 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1240.303142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.303142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.903142 (E_RNA) where: Base-Base interactions energy: -689.772 where: short stacking energy: -270.034 Base-Backbone interact. energy: -4.712 local terms energy: -306.418920 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -76.191 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1590.107868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.107868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.307868 (E_RNA) where: Base-Base interactions energy: -939.168 where: short stacking energy: -385.608 Base-Backbone interact. energy: -1.380 local terms energy: -404.759916 where: bonds (distance) C4'-P energy: -65.542 bonds (distance) P-C4' energy: -75.126 flat angles C4'-P-C4' energy: -84.659 flat angles P-C4'-P energy: -65.585 tors. eta vs tors. theta energy: -113.848 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1564.499703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.499703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.699703 (E_RNA) where: Base-Base interactions energy: -901.602 where: short stacking energy: -401.113 Base-Backbone interact. energy: -2.247 local terms energy: -415.850289 where: bonds (distance) C4'-P energy: -78.751 bonds (distance) P-C4' energy: -80.375 flat angles C4'-P-C4' energy: -87.244 flat angles P-C4'-P energy: -59.549 tors. eta vs tors. theta energy: -109.931 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1539.550961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.550961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.550961 (E_RNA) where: Base-Base interactions energy: -896.529 where: short stacking energy: -385.347 Base-Backbone interact. energy: -1.922 local terms energy: -398.099391 where: bonds (distance) C4'-P energy: -74.018 bonds (distance) P-C4' energy: -78.604 flat angles C4'-P-C4' energy: -81.028 flat angles P-C4'-P energy: -52.344 tors. eta vs tors. theta energy: -112.106 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1500.305073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.305073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.105073 (E_RNA) where: Base-Base interactions energy: -859.270 where: short stacking energy: -363.893 Base-Backbone interact. energy: -3.349 local terms energy: -396.486021 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -77.182 flat angles C4'-P-C4' energy: -73.636 flat angles P-C4'-P energy: -62.209 tors. eta vs tors. theta energy: -110.973 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1399.055385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.055385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.255385 (E_RNA) where: Base-Base interactions energy: -797.782 where: short stacking energy: -346.562 Base-Backbone interact. energy: 0.451 local terms energy: -356.925299 where: bonds (distance) C4'-P energy: -69.053 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -74.280 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -94.288 Dist. restrs. and SS energy: -244.800 (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: 228 Temperature: 1.150000 Total energy: -1343.785253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.785253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.785253 (E_RNA) where: Base-Base interactions energy: -761.564 where: short stacking energy: -322.654 Base-Backbone interact. energy: -0.597 local terms energy: -347.623830 where: bonds (distance) C4'-P energy: -76.510 bonds (distance) P-C4' energy: -66.068 flat angles C4'-P-C4' energy: -71.287 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -87.654 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1310.586954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.586954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.786954 (E_RNA) where: Base-Base interactions energy: -749.456 where: short stacking energy: -305.902 Base-Backbone interact. energy: -0.578 local terms energy: -324.753256 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -72.532 flat angles C4'-P-C4' energy: -73.167 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -77.718 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1276.907439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.907439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.707439 (E_RNA) where: Base-Base interactions energy: -704.561 where: short stacking energy: -290.810 Base-Backbone interact. energy: -0.550 local terms energy: -330.596075 where: bonds (distance) C4'-P energy: -68.528 bonds (distance) P-C4' energy: -65.731 flat angles C4'-P-C4' energy: -78.986 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -79.523 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1266.750979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.750979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.950979 (E_RNA) where: Base-Base interactions energy: -708.879 where: short stacking energy: -294.790 Base-Backbone interact. energy: -1.401 local terms energy: -311.670715 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -56.435 flat angles C4'-P-C4' energy: -71.001 flat angles P-C4'-P energy: -41.653 tors. eta vs tors. theta energy: -82.352 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1217.045095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.045095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.645095 (E_RNA) where: Base-Base interactions energy: -687.174 where: short stacking energy: -265.049 Base-Backbone interact. energy: 5.447 local terms energy: -295.918657 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -76.215 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1604.304449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.304449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.104449 (E_RNA) where: Base-Base interactions energy: -940.794 where: short stacking energy: -395.761 Base-Backbone interact. energy: -1.521 local terms energy: -420.789287 where: bonds (distance) C4'-P energy: -86.535 bonds (distance) P-C4' energy: -67.332 flat angles C4'-P-C4' energy: -89.856 flat angles P-C4'-P energy: -59.914 tors. eta vs tors. theta energy: -117.153 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1571.325253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.325253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.125253 (E_RNA) where: Base-Base interactions energy: -921.949 where: short stacking energy: -378.355 Base-Backbone interact. energy: -2.336 local terms energy: -405.839943 where: bonds (distance) C4'-P energy: -81.438 bonds (distance) P-C4' energy: -71.158 flat angles C4'-P-C4' energy: -79.996 flat angles P-C4'-P energy: -62.377 tors. eta vs tors. theta energy: -110.871 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1555.379787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.379787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.979787 (E_RNA) where: Base-Base interactions energy: -897.033 where: short stacking energy: -377.925 Base-Backbone interact. energy: -1.216 local terms energy: -417.730801 where: bonds (distance) C4'-P energy: -74.793 bonds (distance) P-C4' energy: -81.351 flat angles C4'-P-C4' energy: -89.951 flat angles P-C4'-P energy: -62.653 tors. eta vs tors. theta energy: -108.982 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1520.349714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.349714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.949714 (E_RNA) where: Base-Base interactions energy: -883.410 where: short stacking energy: -375.723 Base-Backbone interact. energy: -3.073 local terms energy: -394.466443 where: bonds (distance) C4'-P energy: -75.000 bonds (distance) P-C4' energy: -78.513 flat angles C4'-P-C4' energy: -76.214 flat angles P-C4'-P energy: -61.814 tors. eta vs tors. theta energy: -102.926 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1372.070873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.070873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.470873 (E_RNA) where: Base-Base interactions energy: -761.766 where: short stacking energy: -320.638 Base-Backbone interact. energy: -4.965 local terms energy: -367.739041 where: bonds (distance) C4'-P energy: -61.300 bonds (distance) P-C4' energy: -74.871 flat angles C4'-P-C4' energy: -85.263 flat angles P-C4'-P energy: -55.958 tors. eta vs tors. theta energy: -90.348 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1337.884128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.884128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.484128 (E_RNA) where: Base-Base interactions energy: -769.110 where: short stacking energy: -317.284 Base-Backbone interact. energy: 1.409 local terms energy: -330.783149 where: bonds (distance) C4'-P energy: -62.943 bonds (distance) P-C4' energy: -68.168 flat angles C4'-P-C4' energy: -77.450 flat angles P-C4'-P energy: -40.297 tors. eta vs tors. theta energy: -81.926 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1317.158180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.158180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.358180 (E_RNA) where: Base-Base interactions energy: -751.014 where: short stacking energy: -307.520 Base-Backbone interact. energy: -2.112 local terms energy: -328.231888 where: bonds (distance) C4'-P energy: -63.444 bonds (distance) P-C4' energy: -67.999 flat angles C4'-P-C4' energy: -64.578 flat angles P-C4'-P energy: -51.178 tors. eta vs tors. theta energy: -81.034 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1281.444671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.444671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.044671 (E_RNA) where: Base-Base interactions energy: -719.819 where: short stacking energy: -291.457 Base-Backbone interact. energy: -1.936 local terms energy: -320.289770 where: bonds (distance) C4'-P energy: -61.676 bonds (distance) P-C4' energy: -65.414 flat angles C4'-P-C4' energy: -70.256 flat angles P-C4'-P energy: -47.856 tors. eta vs tors. theta energy: -75.088 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1260.060942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.060942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.660942 (E_RNA) where: Base-Base interactions energy: -717.445 where: short stacking energy: -307.116 Base-Backbone interact. energy: -1.995 local terms energy: -301.221275 where: bonds (distance) C4'-P energy: -61.103 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1251.998941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.998941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.998941 (E_RNA) where: Base-Base interactions energy: -704.539 where: short stacking energy: -281.331 Base-Backbone interact. energy: 1.497 local terms energy: -305.957254 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -63.143 flat angles C4'-P-C4' energy: -73.354 flat angles P-C4'-P energy: -47.772 tors. eta vs tors. theta energy: -76.943 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1618.358806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.358806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.558806 (E_RNA) where: Base-Base interactions energy: -942.195 where: short stacking energy: -404.752 Base-Backbone interact. energy: -1.114 local terms energy: -430.250075 where: bonds (distance) C4'-P energy: -70.642 bonds (distance) P-C4' energy: -84.083 flat angles C4'-P-C4' energy: -88.168 flat angles P-C4'-P energy: -67.632 tors. eta vs tors. theta energy: -119.726 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1587.137785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.137785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.737785 (E_RNA) where: Base-Base interactions energy: -915.535 where: short stacking energy: -379.765 Base-Backbone interact. energy: -3.426 local terms energy: -428.776674 where: bonds (distance) C4'-P energy: -77.755 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -98.495 flat angles P-C4'-P energy: -63.270 tors. eta vs tors. theta energy: -112.759 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1541.402216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.402216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.402216 (E_RNA) where: Base-Base interactions energy: -881.971 where: short stacking energy: -381.672 Base-Backbone interact. energy: -3.736 local terms energy: -412.694845 where: bonds (distance) C4'-P energy: -70.192 bonds (distance) P-C4' energy: -73.688 flat angles C4'-P-C4' energy: -88.415 flat angles P-C4'-P energy: -60.336 tors. eta vs tors. theta energy: -120.063 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1522.323370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.323370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.323370 (E_RNA) where: Base-Base interactions energy: -887.428 where: short stacking energy: -375.451 Base-Backbone interact. energy: -1.617 local terms energy: -390.278966 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -76.263 flat angles C4'-P-C4' energy: -81.289 flat angles P-C4'-P energy: -47.811 tors. eta vs tors. theta energy: -115.819 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1395.022580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.022580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.622580 (E_RNA) where: Base-Base interactions energy: -791.146 where: short stacking energy: -332.269 Base-Backbone interact. energy: 0.489 local terms energy: -364.965404 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -81.138 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -96.337 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1355.099253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.099253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.499253 (E_RNA) where: Base-Base interactions energy: -758.628 where: short stacking energy: -314.922 Base-Backbone interact. energy: -2.457 local terms energy: -356.413983 where: bonds (distance) C4'-P energy: -76.603 bonds (distance) P-C4' energy: -73.513 flat angles C4'-P-C4' energy: -70.868 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1352.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.473945 (E_RNA) where: Base-Base interactions energy: -784.717 where: short stacking energy: -320.212 Base-Backbone interact. energy: -1.897 local terms energy: -326.859053 where: bonds (distance) C4'-P energy: -53.578 bonds (distance) P-C4' energy: -53.391 flat angles C4'-P-C4' energy: -82.458 flat angles P-C4'-P energy: -52.738 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1275.977169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.977169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.577169 (E_RNA) where: Base-Base interactions energy: -718.116 where: short stacking energy: -295.929 Base-Backbone interact. energy: 2.326 local terms energy: -320.787143 where: bonds (distance) C4'-P energy: -72.324 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -75.141 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1276.374052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.374052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.974052 (E_RNA) where: Base-Base interactions energy: -715.044 where: short stacking energy: -281.864 Base-Backbone interact. energy: -2.711 local terms energy: -319.219640 where: bonds (distance) C4'-P energy: -65.690 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -66.593 flat angles P-C4'-P energy: -48.405 tors. eta vs tors. theta energy: -76.950 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1252.814654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.814654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.814654 (E_RNA) where: Base-Base interactions energy: -702.063 where: short stacking energy: -286.736 Base-Backbone interact. energy: -2.504 local terms energy: -314.247529 where: bonds (distance) C4'-P energy: -71.955 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -72.869 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1599.886080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.886080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.886080 (E_RNA) where: Base-Base interactions energy: -924.702 where: short stacking energy: -370.585 Base-Backbone interact. energy: -2.995 local terms energy: -429.189252 where: bonds (distance) C4'-P energy: -79.712 bonds (distance) P-C4' energy: -84.530 flat angles C4'-P-C4' energy: -84.190 flat angles P-C4'-P energy: -69.698 tors. eta vs tors. theta energy: -111.059 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1600.111935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.111935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.911935 (E_RNA) where: Base-Base interactions energy: -941.640 where: short stacking energy: -381.419 Base-Backbone interact. energy: -2.856 local terms energy: -414.416612 where: bonds (distance) C4'-P energy: -65.370 bonds (distance) P-C4' energy: -87.301 flat angles C4'-P-C4' energy: -86.967 flat angles P-C4'-P energy: -54.380 tors. eta vs tors. theta energy: -120.399 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1547.454053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.454053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.254053 (E_RNA) where: Base-Base interactions energy: -900.067 where: short stacking energy: -379.961 Base-Backbone interact. energy: -2.162 local terms energy: -404.025606 where: bonds (distance) C4'-P energy: -79.069 bonds (distance) P-C4' energy: -74.987 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -54.526 tors. eta vs tors. theta energy: -114.666 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1516.159723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.159723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.159723 (E_RNA) where: Base-Base interactions energy: -911.564 where: short stacking energy: -368.533 Base-Backbone interact. energy: 0.418 local terms energy: -371.013831 where: bonds (distance) C4'-P energy: -66.359 bonds (distance) P-C4' energy: -70.302 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -52.954 tors. eta vs tors. theta energy: -107.616 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1405.602924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.602924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.602924 (E_RNA) where: Base-Base interactions energy: -812.149 where: short stacking energy: -342.875 Base-Backbone interact. energy: -2.129 local terms energy: -357.325191 where: bonds (distance) C4'-P energy: -65.266 bonds (distance) P-C4' energy: -78.703 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -51.394 tors. eta vs tors. theta energy: -98.835 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1389.682019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.682019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.282019 (E_RNA) where: Base-Base interactions energy: -773.324 where: short stacking energy: -337.543 Base-Backbone interact. energy: 1.199 local terms energy: -378.157520 where: bonds (distance) C4'-P energy: -60.330 bonds (distance) P-C4' energy: -79.045 flat angles C4'-P-C4' energy: -86.246 flat angles P-C4'-P energy: -57.690 tors. eta vs tors. theta energy: -94.846 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1331.721945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.721945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.721945 (E_RNA) where: Base-Base interactions energy: -750.440 where: short stacking energy: -307.999 Base-Backbone interact. energy: 0.088 local terms energy: -338.370182 where: bonds (distance) C4'-P energy: -68.380 bonds (distance) P-C4' energy: -59.001 flat angles C4'-P-C4' energy: -83.911 flat angles P-C4'-P energy: -50.644 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1290.453686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.453686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.853686 (E_RNA) where: Base-Base interactions energy: -725.442 where: short stacking energy: -309.950 Base-Backbone interact. energy: -1.627 local terms energy: -325.784336 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -60.400 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -86.514 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1243.785916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.785916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.385916 (E_RNA) where: Base-Base interactions energy: -711.754 where: short stacking energy: -279.584 Base-Backbone interact. energy: -1.085 local terms energy: -291.547278 where: bonds (distance) C4'-P energy: -68.859 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -62.110 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1243.762255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.762255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.162255 (E_RNA) where: Base-Base interactions energy: -694.037 where: short stacking energy: -275.623 Base-Backbone interact. energy: -1.295 local terms energy: -310.829823 where: bonds (distance) C4'-P energy: -72.096 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -72.337 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1611.418058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.418058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.418058 (E_RNA) where: Base-Base interactions energy: -936.656 where: short stacking energy: -385.434 Base-Backbone interact. energy: -2.431 local terms energy: -429.330943 where: bonds (distance) C4'-P energy: -77.714 bonds (distance) P-C4' energy: -86.631 flat angles C4'-P-C4' energy: -83.520 flat angles P-C4'-P energy: -66.201 tors. eta vs tors. theta energy: -115.265 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1605.229244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.229244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.829244 (E_RNA) where: Base-Base interactions energy: -934.305 where: short stacking energy: -395.110 Base-Backbone interact. energy: -2.726 local terms energy: -428.798506 where: bonds (distance) C4'-P energy: -79.623 bonds (distance) P-C4' energy: -75.795 flat angles C4'-P-C4' energy: -90.976 flat angles P-C4'-P energy: -61.814 tors. eta vs tors. theta energy: -120.591 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1574.050048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.050048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.250048 (E_RNA) where: Base-Base interactions energy: -924.331 where: short stacking energy: -380.630 Base-Backbone interact. energy: -3.241 local terms energy: -401.678818 where: bonds (distance) C4'-P energy: -68.431 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -86.526 flat angles P-C4'-P energy: -65.806 tors. eta vs tors. theta energy: -109.918 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1519.299478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.299478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.299478 (E_RNA) where: Base-Base interactions energy: -899.620 where: short stacking energy: -384.331 Base-Backbone interact. energy: -2.804 local terms energy: -373.874813 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -81.205 flat angles C4'-P-C4' energy: -75.853 flat angles P-C4'-P energy: -47.847 tors. eta vs tors. theta energy: -101.899 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1417.876861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.876861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.676861 (E_RNA) where: Base-Base interactions energy: -797.501 where: short stacking energy: -341.827 Base-Backbone interact. energy: -2.826 local terms energy: -376.350312 where: bonds (distance) C4'-P energy: -72.211 bonds (distance) P-C4' energy: -70.374 flat angles C4'-P-C4' energy: -82.623 flat angles P-C4'-P energy: -55.798 tors. eta vs tors. theta energy: -95.344 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1382.768184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.768184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.568184 (E_RNA) where: Base-Base interactions energy: -798.874 where: short stacking energy: -333.774 Base-Backbone interact. energy: 2.688 local terms energy: -345.383048 where: bonds (distance) C4'-P energy: -79.787 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -75.176 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -78.059 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1366.106902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.106902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.306902 (E_RNA) where: Base-Base interactions energy: -775.904 where: short stacking energy: -310.747 Base-Backbone interact. energy: -2.280 local terms energy: -352.123617 where: bonds (distance) C4'-P energy: -66.370 bonds (distance) P-C4' energy: -64.418 flat angles C4'-P-C4' energy: -77.682 flat angles P-C4'-P energy: -56.075 tors. eta vs tors. theta energy: -87.578 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1267.047083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.047083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.647083 (E_RNA) where: Base-Base interactions energy: -713.166 where: short stacking energy: -288.461 Base-Backbone interact. energy: -0.652 local terms energy: -313.829239 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -63.327 flat angles C4'-P-C4' energy: -68.910 flat angles P-C4'-P energy: -56.171 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: -239.400 (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: 232 Temperature: 1.300000 Total energy: -1260.252162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.252162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.852162 (E_RNA) where: Base-Base interactions energy: -717.711 where: short stacking energy: -298.159 Base-Backbone interact. energy: -0.208 local terms energy: -311.933387 where: bonds (distance) C4'-P energy: -61.536 bonds (distance) P-C4' energy: -71.755 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -76.195 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1229.018710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.018710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.818710 (E_RNA) where: Base-Base interactions energy: -683.899 where: short stacking energy: -266.486 Base-Backbone interact. energy: -3.052 local terms energy: -300.867642 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -61.466 flat angles C4'-P-C4' energy: -64.595 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1611.203301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.203301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.203301 (E_RNA) where: Base-Base interactions energy: -937.518 where: short stacking energy: -382.030 Base-Backbone interact. energy: -3.538 local terms energy: -427.146748 where: bonds (distance) C4'-P energy: -85.120 bonds (distance) P-C4' energy: -82.712 flat angles C4'-P-C4' energy: -86.388 flat angles P-C4'-P energy: -57.974 tors. eta vs tors. theta energy: -114.953 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1585.370277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.370277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.570277 (E_RNA) where: Base-Base interactions energy: -914.280 where: short stacking energy: -381.817 Base-Backbone interact. energy: -8.195 local terms energy: -418.095558 where: bonds (distance) C4'-P energy: -77.233 bonds (distance) P-C4' energy: -72.983 flat angles C4'-P-C4' energy: -83.986 flat angles P-C4'-P energy: -64.490 tors. eta vs tors. theta energy: -119.404 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1533.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.604930 (E_RNA) where: Base-Base interactions energy: -901.777 where: short stacking energy: -377.632 Base-Backbone interact. energy: -3.581 local terms energy: -385.246894 where: bonds (distance) C4'-P energy: -63.860 bonds (distance) P-C4' energy: -79.767 flat angles C4'-P-C4' energy: -78.793 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -110.587 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1433.127862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.127862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.727862 (E_RNA) where: Base-Base interactions energy: -810.877 where: short stacking energy: -341.172 Base-Backbone interact. energy: -2.305 local terms energy: -380.545641 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -68.329 flat angles C4'-P-C4' energy: -92.477 flat angles P-C4'-P energy: -64.199 tors. eta vs tors. theta energy: -90.271 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1469.407115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.407115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.807115 (E_RNA) where: Base-Base interactions energy: -844.131 where: short stacking energy: -353.361 Base-Backbone interact. energy: -3.405 local terms energy: -384.271345 where: bonds (distance) C4'-P energy: -74.752 bonds (distance) P-C4' energy: -81.388 flat angles C4'-P-C4' energy: -77.471 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -104.822 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1368.051187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.051187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.651187 (E_RNA) where: Base-Base interactions energy: -762.659 where: short stacking energy: -326.636 Base-Backbone interact. energy: -1.516 local terms energy: -364.475335 where: bonds (distance) C4'-P energy: -58.650 bonds (distance) P-C4' energy: -71.798 flat angles C4'-P-C4' energy: -81.776 flat angles P-C4'-P energy: -49.398 tors. eta vs tors. theta energy: -102.854 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1323.285389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.285389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.685389 (E_RNA) where: Base-Base interactions energy: -740.803 where: short stacking energy: -319.188 Base-Backbone interact. energy: -3.403 local terms energy: -341.478483 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -74.983 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -94.655 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1274.501274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.501274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.301274 (E_RNA) where: Base-Base interactions energy: -717.048 where: short stacking energy: -277.368 Base-Backbone interact. energy: -1.370 local terms energy: -314.883862 where: bonds (distance) C4'-P energy: -59.388 bonds (distance) P-C4' energy: -66.140 flat angles C4'-P-C4' energy: -68.533 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -70.907 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1261.568354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.568354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.568354 (E_RNA) where: Base-Base interactions energy: -698.140 where: short stacking energy: -281.538 Base-Backbone interact. energy: -3.613 local terms energy: -316.815520 where: bonds (distance) C4'-P energy: -65.961 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -82.578 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -71.262 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1236.572322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.572322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.972322 (E_RNA) where: Base-Base interactions energy: -694.476 where: short stacking energy: -280.493 Base-Backbone interact. energy: 3.739 local terms energy: -308.235575 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -77.955 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1608.285620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.285620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.885620 (E_RNA) where: Base-Base interactions energy: -932.842 where: short stacking energy: -391.449 Base-Backbone interact. energy: -3.141 local terms energy: -432.902409 where: bonds (distance) C4'-P energy: -77.960 bonds (distance) P-C4' energy: -86.040 flat angles C4'-P-C4' energy: -95.591 flat angles P-C4'-P energy: -58.038 tors. eta vs tors. theta energy: -115.273 Dist. restrs. and SS energy: -239.400 (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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1595.452499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.452499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.252499 (E_RNA) where: Base-Base interactions energy: -939.408 where: short stacking energy: -382.611 Base-Backbone interact. energy: -4.784 local terms energy: -410.059935 where: bonds (distance) C4'-P energy: -78.039 bonds (distance) P-C4' energy: -78.056 flat angles C4'-P-C4' energy: -75.793 flat angles P-C4'-P energy: -62.990 tors. eta vs tors. theta energy: -115.183 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1545.820185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.820185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.620185 (E_RNA) where: Base-Base interactions energy: -895.084 where: short stacking energy: -379.717 Base-Backbone interact. energy: -0.482 local terms energy: -409.054477 where: bonds (distance) C4'-P energy: -75.401 bonds (distance) P-C4' energy: -83.157 flat angles C4'-P-C4' energy: -79.784 flat angles P-C4'-P energy: -61.517 tors. eta vs tors. theta energy: -109.196 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1467.617962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.617962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.017962 (E_RNA) where: Base-Base interactions energy: -831.171 where: short stacking energy: -346.224 Base-Backbone interact. energy: -3.774 local terms energy: -395.072432 where: bonds (distance) C4'-P energy: -75.770 bonds (distance) P-C4' energy: -85.393 flat angles C4'-P-C4' energy: -84.848 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -98.306 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1491.755081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.755081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.755081 (E_RNA) where: Base-Base interactions energy: -846.768 where: short stacking energy: -361.198 Base-Backbone interact. energy: -1.506 local terms energy: -400.481163 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -78.282 flat angles C4'-P-C4' energy: -84.990 flat angles P-C4'-P energy: -53.970 tors. eta vs tors. theta energy: -122.256 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1354.971276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.971276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.371276 (E_RNA) where: Base-Base interactions energy: -742.257 where: short stacking energy: -302.438 Base-Backbone interact. energy: -2.629 local terms energy: -372.485249 where: bonds (distance) C4'-P energy: -79.095 bonds (distance) P-C4' energy: -77.040 flat angles C4'-P-C4' energy: -79.348 flat angles P-C4'-P energy: -56.192 tors. eta vs tors. theta energy: -80.811 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1348.402684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.402684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.602684 (E_RNA) where: Base-Base interactions energy: -756.873 where: short stacking energy: -310.136 Base-Backbone interact. energy: -0.446 local terms energy: -355.283513 where: bonds (distance) C4'-P energy: -68.019 bonds (distance) P-C4' energy: -74.413 flat angles C4'-P-C4' energy: -66.230 flat angles P-C4'-P energy: -50.223 tors. eta vs tors. theta energy: -96.398 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1293.731921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.731921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.531921 (E_RNA) where: Base-Base interactions energy: -723.192 where: short stacking energy: -295.153 Base-Backbone interact. energy: -1.867 local terms energy: -327.472668 where: bonds (distance) C4'-P energy: -69.255 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -72.530 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -79.561 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1255.825393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.825393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.225393 (E_RNA) where: Base-Base interactions energy: -716.960 where: short stacking energy: -286.412 Base-Backbone interact. energy: -2.747 local terms energy: -298.518509 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -68.658 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1225.387954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.387954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.187954 (E_RNA) where: Base-Base interactions energy: -688.383 where: short stacking energy: -282.840 Base-Backbone interact. energy: -1.851 local terms energy: -293.953771 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -74.091 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -62.803 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1622.803522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.803522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.803522 (E_RNA) where: Base-Base interactions energy: -947.626 where: short stacking energy: -401.211 Base-Backbone interact. energy: -4.814 local terms energy: -427.363324 where: bonds (distance) C4'-P energy: -73.394 bonds (distance) P-C4' energy: -80.764 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -63.607 tors. eta vs tors. theta energy: -120.643 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1596.023028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.023028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.023028 (E_RNA) where: Base-Base interactions energy: -949.395 where: short stacking energy: -395.628 Base-Backbone interact. energy: -5.818 local terms energy: -397.810014 where: bonds (distance) C4'-P energy: -64.328 bonds (distance) P-C4' energy: -73.498 flat angles C4'-P-C4' energy: -93.651 flat angles P-C4'-P energy: -54.293 tors. eta vs tors. theta energy: -112.041 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1550.497742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.497742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.497742 (E_RNA) where: Base-Base interactions energy: -910.459 where: short stacking energy: -380.111 Base-Backbone interact. energy: -0.517 local terms energy: -396.522137 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -85.286 flat angles C4'-P-C4' energy: -81.501 flat angles P-C4'-P energy: -56.331 tors. eta vs tors. theta energy: -106.605 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1514.631936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.631936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.231936 (E_RNA) where: Base-Base interactions energy: -888.104 where: short stacking energy: -377.571 Base-Backbone interact. energy: -1.844 local terms energy: -385.283603 where: bonds (distance) C4'-P energy: -76.997 bonds (distance) P-C4' energy: -68.598 flat angles C4'-P-C4' energy: -81.616 flat angles P-C4'-P energy: -51.695 tors. eta vs tors. theta energy: -106.377 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1406.914235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.914235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.914235 (E_RNA) where: Base-Base interactions energy: -806.913 where: short stacking energy: -347.327 Base-Backbone interact. energy: -2.563 local terms energy: -354.438994 where: bonds (distance) C4'-P energy: -67.813 bonds (distance) P-C4' energy: -68.392 flat angles C4'-P-C4' energy: -71.403 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -96.792 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1387.164528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.164528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.964528 (E_RNA) where: Base-Base interactions energy: -790.655 where: short stacking energy: -341.443 Base-Backbone interact. energy: -0.365 local terms energy: -354.944321 where: bonds (distance) C4'-P energy: -71.389 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -82.704 flat angles P-C4'-P energy: -55.936 tors. eta vs tors. theta energy: -87.806 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1328.913875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.913875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.913875 (E_RNA) where: Base-Base interactions energy: -741.936 where: short stacking energy: -313.505 Base-Backbone interact. energy: -2.555 local terms energy: -341.423089 where: bonds (distance) C4'-P energy: -66.731 bonds (distance) P-C4' energy: -64.222 flat angles C4'-P-C4' energy: -70.757 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -87.001 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1322.375929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.375929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.175929 (E_RNA) where: Base-Base interactions energy: -751.045 where: short stacking energy: -301.822 Base-Backbone interact. energy: -2.457 local terms energy: -327.673945 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -73.017 flat angles C4'-P-C4' energy: -73.387 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -81.391 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1263.689676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.689676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.489676 (E_RNA) where: Base-Base interactions energy: -729.083 where: short stacking energy: -294.195 Base-Backbone interact. energy: 1.084 local terms energy: -303.490732 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -52.679 tors. eta vs tors. theta energy: -60.477 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1243.712310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.712310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.112310 (E_RNA) where: Base-Base interactions energy: -691.132 where: short stacking energy: -284.910 Base-Backbone interact. energy: -1.346 local terms energy: -313.634641 where: bonds (distance) C4'-P energy: -65.369 bonds (distance) P-C4' energy: -74.444 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -77.025 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1615.254204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.254204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.454204 (E_RNA) where: Base-Base interactions energy: -944.067 where: short stacking energy: -390.332 Base-Backbone interact. energy: -2.744 local terms energy: -423.642990 where: bonds (distance) C4'-P energy: -73.603 bonds (distance) P-C4' energy: -74.990 flat angles C4'-P-C4' energy: -95.051 flat angles P-C4'-P energy: -63.591 tors. eta vs tors. theta energy: -116.407 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1556.262766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.262766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.862766 (E_RNA) where: Base-Base interactions energy: -909.896 where: short stacking energy: -382.604 Base-Backbone interact. energy: -2.109 local terms energy: -404.857879 where: bonds (distance) C4'-P energy: -75.526 bonds (distance) P-C4' energy: -62.594 flat angles C4'-P-C4' energy: -87.153 flat angles P-C4'-P energy: -64.157 tors. eta vs tors. theta energy: -115.428 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1546.235793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.235793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.235793 (E_RNA) where: Base-Base interactions energy: -898.487 where: short stacking energy: -390.032 Base-Backbone interact. energy: -1.174 local terms energy: -403.574958 where: bonds (distance) C4'-P energy: -74.276 bonds (distance) P-C4' energy: -70.210 flat angles C4'-P-C4' energy: -84.041 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -123.274 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1526.991700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.991700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.791700 (E_RNA) where: Base-Base interactions energy: -893.624 where: short stacking energy: -366.042 Base-Backbone interact. energy: -0.924 local terms energy: -391.244009 where: bonds (distance) C4'-P energy: -67.100 bonds (distance) P-C4' energy: -79.943 flat angles C4'-P-C4' energy: -74.833 flat angles P-C4'-P energy: -63.510 tors. eta vs tors. theta energy: -105.859 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1360.384930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.384930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.184930 (E_RNA) where: Base-Base interactions energy: -758.777 where: short stacking energy: -327.649 Base-Backbone interact. energy: -1.485 local terms energy: -358.922529 where: bonds (distance) C4'-P energy: -70.290 bonds (distance) P-C4' energy: -66.797 flat angles C4'-P-C4' energy: -84.825 flat angles P-C4'-P energy: -47.518 tors. eta vs tors. theta energy: -89.492 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1355.206090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.206090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.806090 (E_RNA) where: Base-Base interactions energy: -759.876 where: short stacking energy: -326.613 Base-Backbone interact. energy: -1.651 local terms energy: -354.279515 where: bonds (distance) C4'-P energy: -62.822 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -79.396 flat angles P-C4'-P energy: -55.097 tors. eta vs tors. theta energy: -92.543 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1336.220492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.220492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.020492 (E_RNA) where: Base-Base interactions energy: -773.451 where: short stacking energy: -309.820 Base-Backbone interact. energy: -0.711 local terms energy: -329.857753 where: bonds (distance) C4'-P energy: -58.606 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -69.672 flat angles P-C4'-P energy: -49.167 tors. eta vs tors. theta energy: -86.155 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1285.042071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.042071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.642071 (E_RNA) where: Base-Base interactions energy: -722.977 where: short stacking energy: -300.330 Base-Backbone interact. energy: 2.398 local terms energy: -325.063038 where: bonds (distance) C4'-P energy: -71.791 bonds (distance) P-C4' energy: -64.005 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -72.677 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1285.233701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.233701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.633701 (E_RNA) where: Base-Base interactions energy: -723.330 where: short stacking energy: -305.366 Base-Backbone interact. energy: -2.160 local terms energy: -322.143732 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -77.882 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -84.444 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1247.859228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.859228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.059228 (E_RNA) where: Base-Base interactions energy: -717.338 where: short stacking energy: -293.738 Base-Backbone interact. energy: -0.919 local terms energy: -284.801898 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -42.750 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: -244.800 (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: 237 Temperature: 0.900000 Total energy: -1627.252182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.252182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.252182 (E_RNA) where: Base-Base interactions energy: -957.930 where: short stacking energy: -410.810 Base-Backbone interact. energy: -3.369 local terms energy: -422.953649 where: bonds (distance) C4'-P energy: -77.681 bonds (distance) P-C4' energy: -76.606 flat angles C4'-P-C4' energy: -92.116 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -126.187 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1562.648579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.648579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.648579 (E_RNA) where: Base-Base interactions energy: -911.753 where: short stacking energy: -389.658 Base-Backbone interact. energy: -2.720 local terms energy: -405.176161 where: bonds (distance) C4'-P energy: -60.973 bonds (distance) P-C4' energy: -83.106 flat angles C4'-P-C4' energy: -90.520 flat angles P-C4'-P energy: -60.572 tors. eta vs tors. theta energy: -110.006 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1528.296973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.296973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.096973 (E_RNA) where: Base-Base interactions energy: -876.426 where: short stacking energy: -372.378 Base-Backbone interact. energy: -4.004 local terms energy: -406.666625 where: bonds (distance) C4'-P energy: -82.910 bonds (distance) P-C4' energy: -65.235 flat angles C4'-P-C4' energy: -83.590 flat angles P-C4'-P energy: -63.212 tors. eta vs tors. theta energy: -111.719 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1550.131392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.131392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.131392 (E_RNA) where: Base-Base interactions energy: -911.757 where: short stacking energy: -376.752 Base-Backbone interact. energy: -4.972 local terms energy: -390.403044 where: bonds (distance) C4'-P energy: -64.487 bonds (distance) P-C4' energy: -74.488 flat angles C4'-P-C4' energy: -87.374 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -110.069 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1392.482512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.482512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.082512 (E_RNA) where: Base-Base interactions energy: -770.696 where: short stacking energy: -330.563 Base-Backbone interact. energy: -1.893 local terms energy: -380.493720 where: bonds (distance) C4'-P energy: -63.336 bonds (distance) P-C4' energy: -76.492 flat angles C4'-P-C4' energy: -88.142 flat angles P-C4'-P energy: -60.621 tors. eta vs tors. theta energy: -91.903 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1373.490333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.490333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.090333 (E_RNA) where: Base-Base interactions energy: -778.259 where: short stacking energy: -321.421 Base-Backbone interact. energy: 1.779 local terms energy: -357.610544 where: bonds (distance) C4'-P energy: -76.873 bonds (distance) P-C4' energy: -63.499 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -54.769 tors. eta vs tors. theta energy: -91.926 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1371.951855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.951855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.351855 (E_RNA) where: Base-Base interactions energy: -800.228 where: short stacking energy: -315.083 Base-Backbone interact. energy: -5.927 local terms energy: -328.197151 where: bonds (distance) C4'-P energy: -65.500 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -72.518 flat angles P-C4'-P energy: -47.213 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1285.104993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.104993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.704993 (E_RNA) where: Base-Base interactions energy: -721.367 where: short stacking energy: -276.316 Base-Backbone interact. energy: -0.232 local terms energy: -324.106868 where: bonds (distance) C4'-P energy: -63.925 bonds (distance) P-C4' energy: -74.813 flat angles C4'-P-C4' energy: -72.559 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -68.658 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1268.792020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.792020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.392020 (E_RNA) where: Base-Base interactions energy: -705.263 where: short stacking energy: -287.608 Base-Backbone interact. energy: -1.899 local terms energy: -322.230552 where: bonds (distance) C4'-P energy: -61.803 bonds (distance) P-C4' energy: -62.455 flat angles C4'-P-C4' energy: -78.800 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1248.094336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.094336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.294336 (E_RNA) where: Base-Base interactions energy: -698.886 where: short stacking energy: -272.073 Base-Backbone interact. energy: -1.556 local terms energy: -311.852031 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -60.390 flat angles C4'-P-C4' energy: -75.679 flat angles P-C4'-P energy: -50.447 tors. eta vs tors. theta energy: -74.807 Dist. restrs. and SS energy: -235.800 (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: 238 Temperature: 0.900000 Total energy: -1621.755643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.755643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.955643 (E_RNA) where: Base-Base interactions energy: -946.841 where: short stacking energy: -411.669 Base-Backbone interact. energy: -1.392 local terms energy: -428.722700 where: bonds (distance) C4'-P energy: -64.921 bonds (distance) P-C4' energy: -82.400 flat angles C4'-P-C4' energy: -90.675 flat angles P-C4'-P energy: -67.609 tors. eta vs tors. theta energy: -123.117 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1579.579598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.579598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.379598 (E_RNA) where: Base-Base interactions energy: -925.733 where: short stacking energy: -391.724 Base-Backbone interact. energy: -1.776 local terms energy: -410.870362 where: bonds (distance) C4'-P energy: -76.750 bonds (distance) P-C4' energy: -61.674 flat angles C4'-P-C4' energy: -89.715 flat angles P-C4'-P energy: -68.567 tors. eta vs tors. theta energy: -114.164 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1540.890835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.890835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.090835 (E_RNA) where: Base-Base interactions energy: -891.958 where: short stacking energy: -367.549 Base-Backbone interact. energy: -3.099 local terms energy: -410.034517 where: bonds (distance) C4'-P energy: -69.383 bonds (distance) P-C4' energy: -74.841 flat angles C4'-P-C4' energy: -85.795 flat angles P-C4'-P energy: -68.575 tors. eta vs tors. theta energy: -111.441 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1507.491279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.491279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.291279 (E_RNA) where: Base-Base interactions energy: -892.237 where: short stacking energy: -377.275 Base-Backbone interact. energy: -1.489 local terms energy: -372.564694 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -71.677 flat angles C4'-P-C4' energy: -82.565 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -109.065 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1415.990540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.990540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.390540 (E_RNA) where: Base-Base interactions energy: -790.885 where: short stacking energy: -340.461 Base-Backbone interact. energy: -2.552 local terms energy: -384.953256 where: bonds (distance) C4'-P energy: -72.722 bonds (distance) P-C4' energy: -71.645 flat angles C4'-P-C4' energy: -78.928 flat angles P-C4'-P energy: -58.948 tors. eta vs tors. theta energy: -102.711 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1343.679512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.679512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.279512 (E_RNA) where: Base-Base interactions energy: -728.656 where: short stacking energy: -299.299 Base-Backbone interact. energy: -2.381 local terms energy: -373.242915 where: bonds (distance) C4'-P energy: -82.644 bonds (distance) P-C4' energy: -82.716 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -47.291 tors. eta vs tors. theta energy: -86.671 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1296.508061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.508061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.308061 (E_RNA) where: Base-Base interactions energy: -729.269 where: short stacking energy: -301.793 Base-Backbone interact. energy: -0.284 local terms energy: -325.754944 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -59.013 flat angles C4'-P-C4' energy: -73.398 flat angles P-C4'-P energy: -57.173 tors. eta vs tors. theta energy: -79.008 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1351.521691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.521691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.721691 (E_RNA) where: Base-Base interactions energy: -774.153 where: short stacking energy: -301.281 Base-Backbone interact. energy: -0.974 local terms energy: -340.595167 where: bonds (distance) C4'-P energy: -69.246 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -79.965 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1246.585279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.585279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.385279 (E_RNA) where: Base-Base interactions energy: -702.694 where: short stacking energy: -296.693 Base-Backbone interact. energy: -0.032 local terms energy: -302.659169 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -75.961 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -47.338 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1225.586563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.586563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.786563 (E_RNA) where: Base-Base interactions energy: -702.869 where: short stacking energy: -287.026 Base-Backbone interact. energy: 0.349 local terms energy: -287.266912 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -60.480 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -92.719 Dist. restrs. and SS energy: -235.800 (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: 239 Temperature: 0.900000 Total energy: -1608.321922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.321922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.321922 (E_RNA) where: Base-Base interactions energy: -939.140 where: short stacking energy: -401.166 Base-Backbone interact. energy: -2.594 local terms energy: -423.587889 where: bonds (distance) C4'-P energy: -73.029 bonds (distance) P-C4' energy: -84.319 flat angles C4'-P-C4' energy: -83.267 flat angles P-C4'-P energy: -64.033 tors. eta vs tors. theta energy: -118.940 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1563.475613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.475613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.275613 (E_RNA) where: Base-Base interactions energy: -919.807 where: short stacking energy: -382.117 Base-Backbone interact. energy: -5.109 local terms energy: -397.359348 where: bonds (distance) C4'-P energy: -78.289 bonds (distance) P-C4' energy: -69.591 flat angles C4'-P-C4' energy: -82.770 flat angles P-C4'-P energy: -54.199 tors. eta vs tors. theta energy: -112.510 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1531.620103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.620103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.420103 (E_RNA) where: Base-Base interactions energy: -922.665 where: short stacking energy: -374.833 Base-Backbone interact. energy: -1.623 local terms energy: -366.131894 where: bonds (distance) C4'-P energy: -56.506 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -81.209 flat angles P-C4'-P energy: -51.821 tors. eta vs tors. theta energy: -106.368 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1481.206259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.206259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.006259 (E_RNA) where: Base-Base interactions energy: -864.515 where: short stacking energy: -376.315 Base-Backbone interact. energy: 0.868 local terms energy: -376.359019 where: bonds (distance) C4'-P energy: -75.118 bonds (distance) P-C4' energy: -67.373 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -52.442 tors. eta vs tors. theta energy: -104.257 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1368.719858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.719858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.519858 (E_RNA) where: Base-Base interactions energy: -779.197 where: short stacking energy: -324.770 Base-Backbone interact. energy: 1.810 local terms energy: -350.132229 where: bonds (distance) C4'-P energy: -68.361 bonds (distance) P-C4' energy: -64.800 flat angles C4'-P-C4' energy: -88.564 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -88.238 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1385.936764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.936764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.536764 (E_RNA) where: Base-Base interactions energy: -785.097 where: short stacking energy: -330.854 Base-Backbone interact. energy: -0.853 local terms energy: -360.586985 where: bonds (distance) C4'-P energy: -77.341 bonds (distance) P-C4' energy: -67.725 flat angles C4'-P-C4' energy: -82.195 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -92.721 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1337.226917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.226917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.026917 (E_RNA) where: Base-Base interactions energy: -747.310 where: short stacking energy: -308.454 Base-Backbone interact. energy: -2.066 local terms energy: -346.650742 where: bonds (distance) C4'-P energy: -63.056 bonds (distance) P-C4' energy: -64.105 flat angles C4'-P-C4' energy: -83.566 flat angles P-C4'-P energy: -44.380 tors. eta vs tors. theta energy: -91.544 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1328.294101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.294101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.094101 (E_RNA) where: Base-Base interactions energy: -765.114 where: short stacking energy: -315.109 Base-Backbone interact. energy: -1.198 local terms energy: -320.782474 where: bonds (distance) C4'-P energy: -76.704 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -80.599 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1275.696851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.696851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.296851 (E_RNA) where: Base-Base interactions energy: -711.984 where: short stacking energy: -282.361 Base-Backbone interact. energy: -2.097 local terms energy: -322.215966 where: bonds (distance) C4'-P energy: -62.727 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -73.003 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1217.969780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.969780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.569780 (E_RNA) where: Base-Base interactions energy: -667.762 where: short stacking energy: -274.369 Base-Backbone interact. energy: -1.872 local terms energy: -308.936078 where: bonds (distance) C4'-P energy: -63.742 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -81.281 flat angles P-C4'-P energy: -52.504 tors. eta vs tors. theta energy: -71.386 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1625.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.361335 (E_RNA) where: Base-Base interactions energy: -955.213 where: short stacking energy: -408.192 Base-Backbone interact. energy: -4.091 local terms energy: -423.057299 where: bonds (distance) C4'-P energy: -71.133 bonds (distance) P-C4' energy: -83.588 flat angles C4'-P-C4' energy: -83.922 flat angles P-C4'-P energy: -64.501 tors. eta vs tors. theta energy: -119.914 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1578.431884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.431884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.431884 (E_RNA) where: Base-Base interactions energy: -900.984 where: short stacking energy: -390.267 Base-Backbone interact. energy: -7.087 local terms energy: -427.361052 where: bonds (distance) C4'-P energy: -77.580 bonds (distance) P-C4' energy: -83.108 flat angles C4'-P-C4' energy: -93.176 flat angles P-C4'-P energy: -60.304 tors. eta vs tors. theta energy: -113.194 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1545.564622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.564622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.764622 (E_RNA) where: Base-Base interactions energy: -914.926 where: short stacking energy: -392.454 Base-Backbone interact. energy: -4.226 local terms energy: -390.612675 where: bonds (distance) C4'-P energy: -74.207 bonds (distance) P-C4' energy: -70.191 flat angles C4'-P-C4' energy: -73.723 flat angles P-C4'-P energy: -65.693 tors. eta vs tors. theta energy: -106.799 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1496.088871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.088871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.888871 (E_RNA) where: Base-Base interactions energy: -869.656 where: short stacking energy: -356.160 Base-Backbone interact. energy: -1.860 local terms energy: -383.372746 where: bonds (distance) C4'-P energy: -67.415 bonds (distance) P-C4' energy: -75.915 flat angles C4'-P-C4' energy: -76.262 flat angles P-C4'-P energy: -64.800 tors. eta vs tors. theta energy: -98.980 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1360.870482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.870482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.870482 (E_RNA) where: Base-Base interactions energy: -775.832 where: short stacking energy: -320.033 Base-Backbone interact. energy: -3.561 local terms energy: -338.478288 where: bonds (distance) C4'-P energy: -66.718 bonds (distance) P-C4' energy: -61.109 flat angles C4'-P-C4' energy: -68.351 flat angles P-C4'-P energy: -55.753 tors. eta vs tors. theta energy: -86.548 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1385.930275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.930275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.330275 (E_RNA) where: Base-Base interactions energy: -799.633 where: short stacking energy: -340.193 Base-Backbone interact. energy: -1.456 local terms energy: -347.241892 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -57.896 flat angles C4'-P-C4' energy: -84.388 flat angles P-C4'-P energy: -58.484 tors. eta vs tors. theta energy: -88.565 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1344.681465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.681465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.481465 (E_RNA) where: Base-Base interactions energy: -777.275 where: short stacking energy: -311.888 Base-Backbone interact. energy: -1.818 local terms energy: -324.388538 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -64.200 flat angles C4'-P-C4' energy: -64.186 flat angles P-C4'-P energy: -47.390 tors. eta vs tors. theta energy: -83.106 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1319.859810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.859810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.459810 (E_RNA) where: Base-Base interactions energy: -735.633 where: short stacking energy: -305.168 Base-Backbone interact. energy: -4.285 local terms energy: -340.541641 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -78.231 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -91.372 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1265.062897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.062897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.262897 (E_RNA) where: Base-Base interactions energy: -704.764 where: short stacking energy: -296.501 Base-Backbone interact. energy: -2.652 local terms energy: -321.846693 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -74.927 flat angles C4'-P-C4' energy: -71.089 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -73.456 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1231.374404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.374404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.974404 (E_RNA) where: Base-Base interactions energy: -699.296 where: short stacking energy: -282.605 Base-Backbone interact. energy: -0.481 local terms energy: -292.197242 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -63.357 flat angles C4'-P-C4' energy: -78.859 flat angles P-C4'-P energy: -42.068 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1619.866072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.866072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.066072 (E_RNA) where: Base-Base interactions energy: -954.318 where: short stacking energy: -399.919 Base-Backbone interact. energy: -4.240 local terms energy: -416.508754 where: bonds (distance) C4'-P energy: -79.744 bonds (distance) P-C4' energy: -73.284 flat angles C4'-P-C4' energy: -91.240 flat angles P-C4'-P energy: -55.573 tors. eta vs tors. theta energy: -116.667 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1565.909851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.909851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.709851 (E_RNA) where: Base-Base interactions energy: -923.400 where: short stacking energy: -379.941 Base-Backbone interact. energy: -4.898 local terms energy: -396.412454 where: bonds (distance) C4'-P energy: -70.434 bonds (distance) P-C4' energy: -73.409 flat angles C4'-P-C4' energy: -83.408 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -109.854 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1550.228314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.228314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.228314 (E_RNA) where: Base-Base interactions energy: -904.274 where: short stacking energy: -361.631 Base-Backbone interact. energy: -1.602 local terms energy: -401.352252 where: bonds (distance) C4'-P energy: -83.877 bonds (distance) P-C4' energy: -67.817 flat angles C4'-P-C4' energy: -82.069 flat angles P-C4'-P energy: -52.140 tors. eta vs tors. theta energy: -115.450 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1483.361312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.361312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.961312 (E_RNA) where: Base-Base interactions energy: -872.762 where: short stacking energy: -368.676 Base-Backbone interact. energy: -3.337 local terms energy: -367.862625 where: bonds (distance) C4'-P energy: -62.337 bonds (distance) P-C4' energy: -66.303 flat angles C4'-P-C4' energy: -79.760 flat angles P-C4'-P energy: -56.607 tors. eta vs tors. theta energy: -102.856 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1414.292717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.292717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.092717 (E_RNA) where: Base-Base interactions energy: -812.860 where: short stacking energy: -340.289 Base-Backbone interact. energy: -2.372 local terms energy: -357.860170 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -75.087 flat angles C4'-P-C4' energy: -75.667 flat angles P-C4'-P energy: -53.820 tors. eta vs tors. theta energy: -84.891 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1367.072081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.072081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.872081 (E_RNA) where: Base-Base interactions energy: -786.086 where: short stacking energy: -333.540 Base-Backbone interact. energy: -0.234 local terms energy: -339.552204 where: bonds (distance) C4'-P energy: -58.708 bonds (distance) P-C4' energy: -67.766 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -91.807 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1337.219762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.219762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.619762 (E_RNA) where: Base-Base interactions energy: -767.045 where: short stacking energy: -300.910 Base-Backbone interact. energy: -2.230 local terms energy: -330.345151 where: bonds (distance) C4'-P energy: -71.319 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -74.745 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -79.674 Dist. restrs. and SS energy: -237.600 (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: 241 Temperature: 1.250000 Total energy: -1312.935421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.935421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.935421 (E_RNA) where: Base-Base interactions energy: -752.897 where: short stacking energy: -306.071 Base-Backbone interact. energy: -2.948 local terms energy: -314.090190 where: bonds (distance) C4'-P energy: -62.948 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -75.643 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1268.252521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.252521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.052521 (E_RNA) where: Base-Base interactions energy: -710.743 where: short stacking energy: -292.291 Base-Backbone interact. energy: -0.986 local terms energy: -315.323512 where: bonds (distance) C4'-P energy: -59.533 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -75.315 flat angles P-C4'-P energy: -45.844 tors. eta vs tors. theta energy: -70.544 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1229.907447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.907447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.307447 (E_RNA) where: Base-Base interactions energy: -700.065 where: short stacking energy: -290.345 Base-Backbone interact. energy: -2.066 local terms energy: -290.176138 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -68.702 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1606.408117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.408117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.408117 (E_RNA) where: Base-Base interactions energy: -942.454 where: short stacking energy: -390.325 Base-Backbone interact. energy: -3.197 local terms energy: -417.757167 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -81.315 flat angles C4'-P-C4' energy: -84.271 flat angles P-C4'-P energy: -66.198 tors. eta vs tors. theta energy: -115.500 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1570.854849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.854849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.054849 (E_RNA) where: Base-Base interactions energy: -925.648 where: short stacking energy: -394.119 Base-Backbone interact. energy: -3.970 local terms energy: -396.437127 where: bonds (distance) C4'-P energy: -79.576 bonds (distance) P-C4' energy: -72.841 flat angles C4'-P-C4' energy: -83.617 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -106.853 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1539.718607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.718607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.518607 (E_RNA) where: Base-Base interactions energy: -899.804 where: short stacking energy: -378.481 Base-Backbone interact. energy: -1.809 local terms energy: -396.906161 where: bonds (distance) C4'-P energy: -71.334 bonds (distance) P-C4' energy: -74.779 flat angles C4'-P-C4' energy: -81.194 flat angles P-C4'-P energy: -55.809 tors. eta vs tors. theta energy: -113.791 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1490.763828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.763828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.563828 (E_RNA) where: Base-Base interactions energy: -874.188 where: short stacking energy: -368.258 Base-Backbone interact. energy: 1.830 local terms energy: -377.205504 where: bonds (distance) C4'-P energy: -71.522 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -84.590 flat angles P-C4'-P energy: -45.850 tors. eta vs tors. theta energy: -108.318 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1428.457718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.457718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.457718 (E_RNA) where: Base-Base interactions energy: -817.299 where: short stacking energy: -347.990 Base-Backbone interact. energy: -1.527 local terms energy: -366.631371 where: bonds (distance) C4'-P energy: -61.691 bonds (distance) P-C4' energy: -72.941 flat angles C4'-P-C4' energy: -85.026 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -103.174 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1365.634032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.634032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.234032 (E_RNA) where: Base-Base interactions energy: -774.210 where: short stacking energy: -330.148 Base-Backbone interact. energy: -2.501 local terms energy: -349.523142 where: bonds (distance) C4'-P energy: -62.810 bonds (distance) P-C4' energy: -70.536 flat angles C4'-P-C4' energy: -75.827 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -93.486 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1329.049709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.049709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.849709 (E_RNA) where: Base-Base interactions energy: -750.547 where: short stacking energy: -320.130 Base-Backbone interact. energy: -2.580 local terms energy: -334.722491 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -65.929 flat angles C4'-P-C4' energy: -69.872 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -90.347 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1332.922811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.922811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.722811 (E_RNA) where: Base-Base interactions energy: -750.232 where: short stacking energy: -313.019 Base-Backbone interact. energy: -0.200 local terms energy: -341.290726 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -63.039 flat angles C4'-P-C4' energy: -71.168 flat angles P-C4'-P energy: -57.012 tors. eta vs tors. theta energy: -87.875 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1246.439007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.439007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.239007 (E_RNA) where: Base-Base interactions energy: -682.341 where: short stacking energy: -267.679 Base-Backbone interact. energy: 0.341 local terms energy: -323.238911 where: bonds (distance) C4'-P energy: -65.745 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -72.508 flat angles P-C4'-P energy: -44.565 tors. eta vs tors. theta energy: -68.490 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1254.042008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.042008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.242008 (E_RNA) where: Base-Base interactions energy: -682.101 where: short stacking energy: -265.587 Base-Backbone interact. energy: -0.151 local terms energy: -335.989998 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -73.271 flat angles C4'-P-C4' energy: -72.299 flat angles P-C4'-P energy: -46.988 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: -235.800 (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: 243 Temperature: 0.900000 Total energy: -1620.018503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.018503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.218503 (E_RNA) where: Base-Base interactions energy: -944.156 where: short stacking energy: -390.978 Base-Backbone interact. energy: -2.514 local terms energy: -428.548074 where: bonds (distance) C4'-P energy: -75.920 bonds (distance) P-C4' energy: -76.406 flat angles C4'-P-C4' energy: -88.463 flat angles P-C4'-P energy: -62.411 tors. eta vs tors. theta energy: -125.349 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1560.252950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.252950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.852950 (E_RNA) where: Base-Base interactions energy: -929.558 where: short stacking energy: -381.118 Base-Backbone interact. energy: -0.962 local terms energy: -390.332667 where: bonds (distance) C4'-P energy: -78.111 bonds (distance) P-C4' energy: -79.428 flat angles C4'-P-C4' energy: -76.656 flat angles P-C4'-P energy: -55.152 tors. eta vs tors. theta energy: -100.985 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1527.775912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.775912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.975912 (E_RNA) where: Base-Base interactions energy: -871.375 where: short stacking energy: -365.514 Base-Backbone interact. energy: -2.757 local terms energy: -408.844247 where: bonds (distance) C4'-P energy: -79.159 bonds (distance) P-C4' energy: -74.737 flat angles C4'-P-C4' energy: -85.677 flat angles P-C4'-P energy: -52.549 tors. eta vs tors. theta energy: -116.723 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1496.380725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.380725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.980725 (E_RNA) where: Base-Base interactions energy: -877.954 where: short stacking energy: -381.115 Base-Backbone interact. energy: -2.512 local terms energy: -376.515004 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -68.667 flat angles C4'-P-C4' energy: -84.556 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -113.719 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1381.979765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.979765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.779765 (E_RNA) where: Base-Base interactions energy: -785.984 where: short stacking energy: -331.899 Base-Backbone interact. energy: -4.373 local terms energy: -350.423143 where: bonds (distance) C4'-P energy: -67.158 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -79.545 flat angles P-C4'-P energy: -54.818 tors. eta vs tors. theta energy: -96.768 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1382.613311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.613311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.813311 (E_RNA) where: Base-Base interactions energy: -793.031 where: short stacking energy: -324.275 Base-Backbone interact. energy: 2.892 local terms energy: -356.673656 where: bonds (distance) C4'-P energy: -72.571 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -78.333 flat angles P-C4'-P energy: -58.278 tors. eta vs tors. theta energy: -85.640 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1343.230163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.230163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.230163 (E_RNA) where: Base-Base interactions energy: -758.932 where: short stacking energy: -326.986 Base-Backbone interact. energy: -0.287 local terms energy: -341.011232 where: bonds (distance) C4'-P energy: -65.919 bonds (distance) P-C4' energy: -77.985 flat angles C4'-P-C4' energy: -69.892 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -81.095 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1291.691199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.691199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.291199 (E_RNA) where: Base-Base interactions energy: -733.310 where: short stacking energy: -295.355 Base-Backbone interact. energy: -1.305 local terms energy: -317.676441 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -76.619 flat angles P-C4'-P energy: -46.402 tors. eta vs tors. theta energy: -80.966 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1288.584136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.584136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.784136 (E_RNA) where: Base-Base interactions energy: -739.132 where: short stacking energy: -297.856 Base-Backbone interact. energy: -2.239 local terms energy: -302.413466 where: bonds (distance) C4'-P energy: -56.575 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -76.789 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -71.687 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1217.724223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.724223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.724223 (E_RNA) where: Base-Base interactions energy: -699.748 where: short stacking energy: -277.191 Base-Backbone interact. energy: -3.644 local terms energy: -271.333079 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -67.583 flat angles P-C4'-P energy: -45.448 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1607.215588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.215588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.415588 (E_RNA) where: Base-Base interactions energy: -948.857 where: short stacking energy: -404.727 Base-Backbone interact. energy: -1.759 local terms energy: -411.799861 where: bonds (distance) C4'-P energy: -70.267 bonds (distance) P-C4' energy: -72.861 flat angles C4'-P-C4' energy: -85.452 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -125.395 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1567.928596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.928596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.128596 (E_RNA) where: Base-Base interactions energy: -915.822 where: short stacking energy: -385.868 Base-Backbone interact. energy: -4.465 local terms energy: -402.841771 where: bonds (distance) C4'-P energy: -80.390 bonds (distance) P-C4' energy: -69.928 flat angles C4'-P-C4' energy: -83.898 flat angles P-C4'-P energy: -58.602 tors. eta vs tors. theta energy: -110.023 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1528.379176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.379176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.979176 (E_RNA) where: Base-Base interactions energy: -894.618 where: short stacking energy: -373.902 Base-Backbone interact. energy: -1.557 local terms energy: -392.804197 where: bonds (distance) C4'-P energy: -68.253 bonds (distance) P-C4' energy: -73.718 flat angles C4'-P-C4' energy: -85.197 flat angles P-C4'-P energy: -58.871 tors. eta vs tors. theta energy: -106.765 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1509.472036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.472036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.272036 (E_RNA) where: Base-Base interactions energy: -891.748 where: short stacking energy: -376.944 Base-Backbone interact. energy: -4.305 local terms energy: -372.218485 where: bonds (distance) C4'-P energy: -70.236 bonds (distance) P-C4' energy: -68.812 flat angles C4'-P-C4' energy: -73.197 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -111.965 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1392.050725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.050725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.050725 (E_RNA) where: Base-Base interactions energy: -798.967 where: short stacking energy: -330.717 Base-Backbone interact. energy: 0.844 local terms energy: -350.927977 where: bonds (distance) C4'-P energy: -70.517 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -80.395 flat angles P-C4'-P energy: -60.034 tors. eta vs tors. theta energy: -82.794 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1363.831973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.831973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.031973 (E_RNA) where: Base-Base interactions energy: -752.567 where: short stacking energy: -319.933 Base-Backbone interact. energy: -3.247 local terms energy: -363.218124 where: bonds (distance) C4'-P energy: -81.035 bonds (distance) P-C4' energy: -74.196 flat angles C4'-P-C4' energy: -78.370 flat angles P-C4'-P energy: -41.786 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1335.022427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.022427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.422427 (E_RNA) where: Base-Base interactions energy: -750.942 where: short stacking energy: -314.953 Base-Backbone interact. energy: -1.856 local terms energy: -344.624751 where: bonds (distance) C4'-P energy: -64.698 bonds (distance) P-C4' energy: -67.711 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -49.144 tors. eta vs tors. theta energy: -82.725 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1276.772450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.772450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.572450 (E_RNA) where: Base-Base interactions energy: -734.960 where: short stacking energy: -296.711 Base-Backbone interact. energy: -1.729 local terms energy: -298.883567 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -61.226 flat angles P-C4'-P energy: -50.370 tors. eta vs tors. theta energy: -73.367 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1262.596048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.596048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.996048 (E_RNA) where: Base-Base interactions energy: -717.053 where: short stacking energy: -291.295 Base-Backbone interact. energy: -0.095 local terms energy: -307.848559 where: bonds (distance) C4'-P energy: -58.716 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -50.693 tors. eta vs tors. theta energy: -72.551 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1272.112202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.112202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.712202 (E_RNA) where: Base-Base interactions energy: -724.404 where: short stacking energy: -273.334 Base-Backbone interact. energy: 4.653 local terms energy: -312.961380 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -80.452 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1619.967788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.967788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.767788 (E_RNA) where: Base-Base interactions energy: -942.790 where: short stacking energy: -388.053 Base-Backbone interact. energy: -3.841 local terms energy: -432.136700 where: bonds (distance) C4'-P energy: -79.927 bonds (distance) P-C4' energy: -85.829 flat angles C4'-P-C4' energy: -87.864 flat angles P-C4'-P energy: -63.797 tors. eta vs tors. theta energy: -114.720 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1557.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.991900 (E_RNA) where: Base-Base interactions energy: -879.157 where: short stacking energy: -373.967 Base-Backbone interact. energy: -4.521 local terms energy: -432.314036 where: bonds (distance) C4'-P energy: -77.599 bonds (distance) P-C4' energy: -77.512 flat angles C4'-P-C4' energy: -96.443 flat angles P-C4'-P energy: -68.421 tors. eta vs tors. theta energy: -112.339 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1551.785895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.785895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.985895 (E_RNA) where: Base-Base interactions energy: -913.892 where: short stacking energy: -385.807 Base-Backbone interact. energy: -2.833 local terms energy: -390.260037 where: bonds (distance) C4'-P energy: -64.446 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -80.995 flat angles P-C4'-P energy: -64.607 tors. eta vs tors. theta energy: -107.250 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1480.247556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.247556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.247556 (E_RNA) where: Base-Base interactions energy: -857.498 where: short stacking energy: -355.294 Base-Backbone interact. energy: -2.716 local terms energy: -377.033651 where: bonds (distance) C4'-P energy: -65.349 bonds (distance) P-C4' energy: -75.040 flat angles C4'-P-C4' energy: -78.337 flat angles P-C4'-P energy: -50.898 tors. eta vs tors. theta energy: -107.410 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1410.542597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.542597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.142597 (E_RNA) where: Base-Base interactions energy: -813.880 where: short stacking energy: -341.330 Base-Backbone interact. energy: 1.467 local terms energy: -358.729728 where: bonds (distance) C4'-P energy: -70.197 bonds (distance) P-C4' energy: -74.833 flat angles C4'-P-C4' energy: -78.276 flat angles P-C4'-P energy: -45.115 tors. eta vs tors. theta energy: -90.309 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1372.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.775088 (E_RNA) where: Base-Base interactions energy: -752.353 where: short stacking energy: -326.523 Base-Backbone interact. energy: 0.940 local terms energy: -380.362054 where: bonds (distance) C4'-P energy: -65.828 bonds (distance) P-C4' energy: -80.767 flat angles C4'-P-C4' energy: -86.593 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -94.991 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1322.472158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.472158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.072158 (E_RNA) where: Base-Base interactions energy: -750.899 where: short stacking energy: -309.021 Base-Backbone interact. energy: -0.711 local terms energy: -331.462008 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -67.153 flat angles C4'-P-C4' energy: -80.620 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -85.268 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1301.096743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.096743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.896743 (E_RNA) where: Base-Base interactions energy: -734.060 where: short stacking energy: -305.144 Base-Backbone interact. energy: 0.351 local terms energy: -326.188179 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -65.404 flat angles C4'-P-C4' energy: -76.171 flat angles P-C4'-P energy: -47.181 tors. eta vs tors. theta energy: -78.741 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1230.224095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.224095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.224095 (E_RNA) where: Base-Base interactions energy: -698.673 where: short stacking energy: -279.193 Base-Backbone interact. energy: -0.579 local terms energy: -287.972426 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -57.636 flat angles C4'-P-C4' energy: -76.856 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1235.901280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.901280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.301280 (E_RNA) where: Base-Base interactions energy: -682.335 where: short stacking energy: -281.979 Base-Backbone interact. energy: -0.182 local terms energy: -315.784714 where: bonds (distance) C4'-P energy: -58.382 bonds (distance) P-C4' energy: -68.747 flat angles C4'-P-C4' energy: -62.887 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -78.484 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1621.859084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.859084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.659084 (E_RNA) where: Base-Base interactions energy: -956.681 where: short stacking energy: -417.156 Base-Backbone interact. energy: -1.327 local terms energy: -422.650949 where: bonds (distance) C4'-P energy: -80.783 bonds (distance) P-C4' energy: -79.729 flat angles C4'-P-C4' energy: -79.342 flat angles P-C4'-P energy: -60.594 tors. eta vs tors. theta energy: -122.204 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1576.794905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.794905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.594905 (E_RNA) where: Base-Base interactions energy: -913.771 where: short stacking energy: -382.851 Base-Backbone interact. energy: -2.277 local terms energy: -419.546806 where: bonds (distance) C4'-P energy: -81.904 bonds (distance) P-C4' energy: -75.593 flat angles C4'-P-C4' energy: -88.196 flat angles P-C4'-P energy: -55.570 tors. eta vs tors. theta energy: -118.284 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1549.181288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.181288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.781288 (E_RNA) where: Base-Base interactions energy: -916.074 where: short stacking energy: -385.209 Base-Backbone interact. energy: -4.018 local terms energy: -389.688677 where: bonds (distance) C4'-P energy: -66.799 bonds (distance) P-C4' energy: -78.940 flat angles C4'-P-C4' energy: -89.286 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -109.364 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1470.736472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.736472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.936472 (E_RNA) where: Base-Base interactions energy: -849.229 where: short stacking energy: -356.289 Base-Backbone interact. energy: -1.632 local terms energy: -375.074992 where: bonds (distance) C4'-P energy: -63.432 bonds (distance) P-C4' energy: -65.152 flat angles C4'-P-C4' energy: -83.047 flat angles P-C4'-P energy: -54.777 tors. eta vs tors. theta energy: -108.667 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1413.051982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.051982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.651982 (E_RNA) where: Base-Base interactions energy: -796.123 where: short stacking energy: -329.078 Base-Backbone interact. energy: -2.589 local terms energy: -374.940384 where: bonds (distance) C4'-P energy: -63.139 bonds (distance) P-C4' energy: -73.952 flat angles C4'-P-C4' energy: -86.349 flat angles P-C4'-P energy: -59.254 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1344.909888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.909888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.709888 (E_RNA) where: Base-Base interactions energy: -762.703 where: short stacking energy: -315.452 Base-Backbone interact. energy: -0.668 local terms energy: -340.338826 where: bonds (distance) C4'-P energy: -73.453 bonds (distance) P-C4' energy: -72.017 flat angles C4'-P-C4' energy: -76.680 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1313.880133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.880133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.680133 (E_RNA) where: Base-Base interactions energy: -748.036 where: short stacking energy: -299.698 Base-Backbone interact. energy: -1.954 local terms energy: -322.689260 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -79.876 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -75.884 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1292.320794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.320794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.520794 (E_RNA) where: Base-Base interactions energy: -723.885 where: short stacking energy: -293.967 Base-Backbone interact. energy: 3.092 local terms energy: -326.727283 where: bonds (distance) C4'-P energy: -63.792 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -81.117 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -75.240 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1265.892652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.892652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.492652 (E_RNA) where: Base-Base interactions energy: -715.306 where: short stacking energy: -294.175 Base-Backbone interact. energy: -1.569 local terms energy: -309.618185 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -65.920 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -45.432 tors. eta vs tors. theta energy: -64.899 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1205.321158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.321158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.921158 (E_RNA) where: Base-Base interactions energy: -678.489 where: short stacking energy: -267.376 Base-Backbone interact. energy: 0.087 local terms energy: -287.519417 where: bonds (distance) C4'-P energy: -64.204 bonds (distance) P-C4' energy: -62.139 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1630.572815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.572815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.572815 (E_RNA) where: Base-Base interactions energy: -953.770 where: short stacking energy: -393.515 Base-Backbone interact. energy: -2.419 local terms energy: -431.383871 where: bonds (distance) C4'-P energy: -79.309 bonds (distance) P-C4' energy: -80.332 flat angles C4'-P-C4' energy: -89.010 flat angles P-C4'-P energy: -60.337 tors. eta vs tors. theta energy: -122.396 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1584.443671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.443671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.443671 (E_RNA) where: Base-Base interactions energy: -921.560 where: short stacking energy: -394.950 Base-Backbone interact. energy: -3.800 local terms energy: -416.083455 where: bonds (distance) C4'-P energy: -66.215 bonds (distance) P-C4' energy: -74.118 flat angles C4'-P-C4' energy: -93.310 flat angles P-C4'-P energy: -63.594 tors. eta vs tors. theta energy: -118.846 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1531.941650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.941650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.541650 (E_RNA) where: Base-Base interactions energy: -905.134 where: short stacking energy: -379.884 Base-Backbone interact. energy: -1.693 local terms energy: -385.714779 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -72.730 flat angles C4'-P-C4' energy: -78.924 flat angles P-C4'-P energy: -61.907 tors. eta vs tors. theta energy: -105.616 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1491.922650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.922650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.922650 (E_RNA) where: Base-Base interactions energy: -853.878 where: short stacking energy: -365.688 Base-Backbone interact. energy: -2.359 local terms energy: -392.685356 where: bonds (distance) C4'-P energy: -75.274 bonds (distance) P-C4' energy: -65.174 flat angles C4'-P-C4' energy: -85.167 flat angles P-C4'-P energy: -60.878 tors. eta vs tors. theta energy: -106.193 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1406.294642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.294642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.294642 (E_RNA) where: Base-Base interactions energy: -816.075 where: short stacking energy: -343.518 Base-Backbone interact. energy: -1.949 local terms energy: -345.270544 where: bonds (distance) C4'-P energy: -71.178 bonds (distance) P-C4' energy: -58.366 flat angles C4'-P-C4' energy: -77.718 flat angles P-C4'-P energy: -59.989 tors. eta vs tors. theta energy: -78.018 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1360.919539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.919539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.719539 (E_RNA) where: Base-Base interactions energy: -766.653 where: short stacking energy: -326.851 Base-Backbone interact. energy: 2.212 local terms energy: -364.278933 where: bonds (distance) C4'-P energy: -78.500 bonds (distance) P-C4' energy: -69.990 flat angles C4'-P-C4' energy: -80.865 flat angles P-C4'-P energy: -44.555 tors. eta vs tors. theta energy: -90.369 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1327.293700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.293700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.893700 (E_RNA) where: Base-Base interactions energy: -759.420 where: short stacking energy: -321.390 Base-Backbone interact. energy: -1.274 local terms energy: -327.199576 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -57.789 flat angles C4'-P-C4' energy: -78.269 flat angles P-C4'-P energy: -49.237 tors. eta vs tors. theta energy: -82.858 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1339.385264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.385264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.585264 (E_RNA) where: Base-Base interactions energy: -764.015 where: short stacking energy: -311.167 Base-Backbone interact. energy: 0.215 local terms energy: -339.784592 where: bonds (distance) C4'-P energy: -69.583 bonds (distance) P-C4' energy: -68.696 flat angles C4'-P-C4' energy: -70.896 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -82.725 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1254.422310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.422310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.622310 (E_RNA) where: Base-Base interactions energy: -707.510 where: short stacking energy: -291.652 Base-Backbone interact. energy: 2.577 local terms energy: -313.689444 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -65.127 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -75.841 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1185.766381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.766381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.566381 (E_RNA) where: Base-Base interactions energy: -658.170 where: short stacking energy: -253.241 Base-Backbone interact. energy: -3.236 local terms energy: -292.160783 where: bonds (distance) C4'-P energy: -61.526 bonds (distance) P-C4' energy: -66.478 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -42.522 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1609.362048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.362048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.362048 (E_RNA) where: Base-Base interactions energy: -928.861 where: short stacking energy: -385.934 Base-Backbone interact. energy: -0.973 local terms energy: -436.528048 where: bonds (distance) C4'-P energy: -84.553 bonds (distance) P-C4' energy: -78.821 flat angles C4'-P-C4' energy: -93.196 flat angles P-C4'-P energy: -56.797 tors. eta vs tors. theta energy: -123.161 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1588.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.097322 (E_RNA) where: Base-Base interactions energy: -923.446 where: short stacking energy: -376.205 Base-Backbone interact. energy: -3.253 local terms energy: -418.398654 where: bonds (distance) C4'-P energy: -77.245 bonds (distance) P-C4' energy: -73.557 flat angles C4'-P-C4' energy: -85.006 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -117.196 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1536.670971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.670971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.270971 (E_RNA) where: Base-Base interactions energy: -891.275 where: short stacking energy: -373.115 Base-Backbone interact. energy: -1.608 local terms energy: -404.387891 where: bonds (distance) C4'-P energy: -67.786 bonds (distance) P-C4' energy: -76.997 flat angles C4'-P-C4' energy: -86.021 flat angles P-C4'-P energy: -59.904 tors. eta vs tors. theta energy: -113.680 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1526.645456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.645456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.445456 (E_RNA) where: Base-Base interactions energy: -880.635 where: short stacking energy: -376.934 Base-Backbone interact. energy: -0.091 local terms energy: -404.719599 where: bonds (distance) C4'-P energy: -66.193 bonds (distance) P-C4' energy: -77.921 flat angles C4'-P-C4' energy: -86.962 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -110.647 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1389.535349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.535349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.735349 (E_RNA) where: Base-Base interactions energy: -793.506 where: short stacking energy: -312.025 Base-Backbone interact. energy: -0.967 local terms energy: -350.262976 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -74.654 flat angles C4'-P-C4' energy: -70.307 flat angles P-C4'-P energy: -58.953 tors. eta vs tors. theta energy: -82.051 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1343.359479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.359479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.359479 (E_RNA) where: Base-Base interactions energy: -746.790 where: short stacking energy: -289.078 Base-Backbone interact. energy: -2.026 local terms energy: -351.543933 where: bonds (distance) C4'-P energy: -68.134 bonds (distance) P-C4' energy: -80.407 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -52.665 tors. eta vs tors. theta energy: -77.523 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1338.306004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.306004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.706004 (E_RNA) where: Base-Base interactions energy: -770.321 where: short stacking energy: -327.073 Base-Backbone interact. energy: -1.354 local terms energy: -329.030475 where: bonds (distance) C4'-P energy: -62.469 bonds (distance) P-C4' energy: -63.078 flat angles C4'-P-C4' energy: -57.881 flat angles P-C4'-P energy: -51.817 tors. eta vs tors. theta energy: -93.786 Dist. restrs. and SS energy: -237.600 (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: 248 Temperature: 1.250000 Total energy: -1310.883866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.883866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.083866 (E_RNA) where: Base-Base interactions energy: -755.302 where: short stacking energy: -311.014 Base-Backbone interact. energy: -2.799 local terms energy: -316.983552 where: bonds (distance) C4'-P energy: -59.814 bonds (distance) P-C4' energy: -71.595 flat angles C4'-P-C4' energy: -77.425 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -83.246 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1267.469847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.469847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.869847 (E_RNA) where: Base-Base interactions energy: -716.017 where: short stacking energy: -298.697 Base-Backbone interact. energy: 0.029 local terms energy: -313.882392 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -67.695 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -73.816 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1191.346888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.346888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.946888 (E_RNA) where: Base-Base interactions energy: -675.636 where: short stacking energy: -274.230 Base-Backbone interact. energy: 1.856 local terms energy: -287.166436 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -68.020 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -68.556 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1614.415238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.415238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.615238 (E_RNA) where: Base-Base interactions energy: -942.985 where: short stacking energy: -415.715 Base-Backbone interact. energy: -2.197 local terms energy: -424.433103 where: bonds (distance) C4'-P energy: -73.728 bonds (distance) P-C4' energy: -73.749 flat angles C4'-P-C4' energy: -95.441 flat angles P-C4'-P energy: -66.563 tors. eta vs tors. theta energy: -114.952 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1592.712490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.712490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.712490 (E_RNA) where: Base-Base interactions energy: -922.058 where: short stacking energy: -394.603 Base-Backbone interact. energy: -2.707 local terms energy: -424.947478 where: bonds (distance) C4'-P energy: -86.329 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -91.331 flat angles P-C4'-P energy: -62.882 tors. eta vs tors. theta energy: -120.945 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1541.634347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.634347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.834347 (E_RNA) where: Base-Base interactions energy: -892.222 where: short stacking energy: -380.867 Base-Backbone interact. energy: -1.459 local terms energy: -403.153584 where: bonds (distance) C4'-P energy: -64.013 bonds (distance) P-C4' energy: -80.081 flat angles C4'-P-C4' energy: -88.081 flat angles P-C4'-P energy: -58.443 tors. eta vs tors. theta energy: -112.535 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1498.320451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.320451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.720451 (E_RNA) where: Base-Base interactions energy: -854.184 where: short stacking energy: -353.511 Base-Backbone interact. energy: -3.982 local terms energy: -402.554761 where: bonds (distance) C4'-P energy: -73.427 bonds (distance) P-C4' energy: -77.891 flat angles C4'-P-C4' energy: -90.050 flat angles P-C4'-P energy: -57.657 tors. eta vs tors. theta energy: -103.530 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1399.576830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.576830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.376830 (E_RNA) where: Base-Base interactions energy: -786.570 where: short stacking energy: -341.203 Base-Backbone interact. energy: -0.320 local terms energy: -371.487118 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -79.376 flat angles C4'-P-C4' energy: -87.936 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -91.490 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1366.887241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.887241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.287241 (E_RNA) where: Base-Base interactions energy: -778.273 where: short stacking energy: -321.166 Base-Backbone interact. energy: -2.820 local terms energy: -348.194252 where: bonds (distance) C4'-P energy: -66.659 bonds (distance) P-C4' energy: -63.715 flat angles C4'-P-C4' energy: -84.430 flat angles P-C4'-P energy: -52.619 tors. eta vs tors. theta energy: -80.772 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1347.540069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.540069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.140069 (E_RNA) where: Base-Base interactions energy: -772.649 where: short stacking energy: -328.344 Base-Backbone interact. energy: -1.079 local terms energy: -334.412149 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -41.314 tors. eta vs tors. theta energy: -92.359 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1300.347854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.347854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.747854 (E_RNA) where: Base-Base interactions energy: -751.518 where: short stacking energy: -311.217 Base-Backbone interact. energy: -0.758 local terms energy: -310.472588 where: bonds (distance) C4'-P energy: -70.922 bonds (distance) P-C4' energy: -64.982 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -41.483 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1245.493494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.493494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.493494 (E_RNA) where: Base-Base interactions energy: -690.988 where: short stacking energy: -277.218 Base-Backbone interact. energy: -0.507 local terms energy: -310.998326 where: bonds (distance) C4'-P energy: -55.715 bonds (distance) P-C4' energy: -62.768 flat angles C4'-P-C4' energy: -77.283 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: -243.000 (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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1185.657061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.657061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.857061 (E_RNA) where: Base-Base interactions energy: -659.330 where: short stacking energy: -264.731 Base-Backbone interact. energy: 7.604 local terms energy: -298.131021 where: bonds (distance) C4'-P energy: -69.646 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: -235.800 (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: 250 Temperature: 0.900000 Total energy: -1632.921132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.921132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.721132 (E_RNA) where: Base-Base interactions energy: -945.662 where: short stacking energy: -404.593 Base-Backbone interact. energy: -2.696 local terms energy: -443.362850 where: bonds (distance) C4'-P energy: -84.831 bonds (distance) P-C4' energy: -80.120 flat angles C4'-P-C4' energy: -92.328 flat angles P-C4'-P energy: -67.095 tors. eta vs tors. theta energy: -118.989 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1582.005741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.005741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.805741 (E_RNA) where: Base-Base interactions energy: -915.691 where: short stacking energy: -392.646 Base-Backbone interact. energy: -2.583 local terms energy: -422.531758 where: bonds (distance) C4'-P energy: -72.151 bonds (distance) P-C4' energy: -79.642 flat angles C4'-P-C4' energy: -89.710 flat angles P-C4'-P energy: -60.203 tors. eta vs tors. theta energy: -120.825 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1521.539505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.539505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.339505 (E_RNA) where: Base-Base interactions energy: -897.398 where: short stacking energy: -374.076 Base-Backbone interact. energy: -2.044 local terms energy: -380.897126 where: bonds (distance) C4'-P energy: -72.587 bonds (distance) P-C4' energy: -76.055 flat angles C4'-P-C4' energy: -80.995 flat angles P-C4'-P energy: -43.121 tors. eta vs tors. theta energy: -108.138 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1490.167852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.167852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.367852 (E_RNA) where: Base-Base interactions energy: -850.892 where: short stacking energy: -362.094 Base-Backbone interact. energy: -1.849 local terms energy: -392.626903 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -79.137 flat angles C4'-P-C4' energy: -88.955 flat angles P-C4'-P energy: -54.836 tors. eta vs tors. theta energy: -103.150 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1405.031291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.031291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.631291 (E_RNA) where: Base-Base interactions energy: -800.756 where: short stacking energy: -337.290 Base-Backbone interact. energy: 1.715 local terms energy: -366.590238 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -68.371 flat angles C4'-P-C4' energy: -74.767 flat angles P-C4'-P energy: -58.456 tors. eta vs tors. theta energy: -96.354 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1374.833696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.833696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.033696 (E_RNA) where: Base-Base interactions energy: -793.580 where: short stacking energy: -338.338 Base-Backbone interact. energy: -1.883 local terms energy: -334.571036 where: bonds (distance) C4'-P energy: -71.547 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -43.069 tors. eta vs tors. theta energy: -95.424 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1346.769978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.769978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.769978 (E_RNA) where: Base-Base interactions energy: -763.878 where: short stacking energy: -316.483 Base-Backbone interact. energy: -1.061 local terms energy: -338.831366 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -71.067 flat angles C4'-P-C4' energy: -79.403 flat angles P-C4'-P energy: -50.734 tors. eta vs tors. theta energy: -84.597 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1305.847325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.847325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.647325 (E_RNA) where: Base-Base interactions energy: -748.857 where: short stacking energy: -317.498 Base-Backbone interact. energy: -0.419 local terms energy: -315.370948 where: bonds (distance) C4'-P energy: -69.692 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -73.940 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -79.482 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1236.271561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.271561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.071561 (E_RNA) where: Base-Base interactions energy: -683.161 where: short stacking energy: -264.939 Base-Backbone interact. energy: -0.787 local terms energy: -311.124071 where: bonds (distance) C4'-P energy: -70.272 bonds (distance) P-C4' energy: -67.719 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1237.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.132152 (E_RNA) where: Base-Base interactions energy: -700.093 where: short stacking energy: -287.014 Base-Backbone interact. energy: -3.511 local terms energy: -301.528220 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -67.665 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -73.927 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1657.898523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.898523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.898523 (E_RNA) where: Base-Base interactions energy: -979.748 where: short stacking energy: -408.440 Base-Backbone interact. energy: -4.576 local terms energy: -430.574583 where: bonds (distance) C4'-P energy: -80.612 bonds (distance) P-C4' energy: -74.532 flat angles C4'-P-C4' energy: -89.529 flat angles P-C4'-P energy: -65.714 tors. eta vs tors. theta energy: -120.188 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1584.234719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.234719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.434719 (E_RNA) where: Base-Base interactions energy: -918.947 where: short stacking energy: -381.949 Base-Backbone interact. energy: -1.753 local terms energy: -418.734792 where: bonds (distance) C4'-P energy: -75.829 bonds (distance) P-C4' energy: -80.672 flat angles C4'-P-C4' energy: -84.175 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -115.187 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1495.974029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.974029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.374029 (E_RNA) where: Base-Base interactions energy: -874.266 where: short stacking energy: -360.357 Base-Backbone interact. energy: -2.897 local terms energy: -381.211002 where: bonds (distance) C4'-P energy: -60.698 bonds (distance) P-C4' energy: -77.989 flat angles C4'-P-C4' energy: -86.005 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -103.041 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1513.149831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.149831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.149831 (E_RNA) where: Base-Base interactions energy: -878.663 where: short stacking energy: -361.842 Base-Backbone interact. energy: -3.343 local terms energy: -397.142939 where: bonds (distance) C4'-P energy: -61.297 bonds (distance) P-C4' energy: -75.660 flat angles C4'-P-C4' energy: -89.205 flat angles P-C4'-P energy: -62.365 tors. eta vs tors. theta energy: -108.617 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1392.584120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.584120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.184120 (E_RNA) where: Base-Base interactions energy: -802.382 where: short stacking energy: -336.129 Base-Backbone interact. energy: -1.793 local terms energy: -349.008732 where: bonds (distance) C4'-P energy: -65.522 bonds (distance) P-C4' energy: -67.775 flat angles C4'-P-C4' energy: -78.615 flat angles P-C4'-P energy: -58.088 tors. eta vs tors. theta energy: -79.008 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1370.238882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.238882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.838882 (E_RNA) where: Base-Base interactions energy: -780.677 where: short stacking energy: -314.678 Base-Backbone interact. energy: 2.034 local terms energy: -352.195451 where: bonds (distance) C4'-P energy: -62.169 bonds (distance) P-C4' energy: -75.612 flat angles C4'-P-C4' energy: -74.247 flat angles P-C4'-P energy: -47.573 tors. eta vs tors. theta energy: -92.594 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1375.773676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.773676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.573676 (E_RNA) where: Base-Base interactions energy: -779.138 where: short stacking energy: -329.014 Base-Backbone interact. energy: -1.414 local terms energy: -354.021250 where: bonds (distance) C4'-P energy: -72.792 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -76.302 flat angles P-C4'-P energy: -53.638 tors. eta vs tors. theta energy: -89.811 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1315.772189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.772189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.572189 (E_RNA) where: Base-Base interactions energy: -727.421 where: short stacking energy: -304.626 Base-Backbone interact. energy: -2.039 local terms energy: -345.111983 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -71.929 flat angles P-C4'-P energy: -51.515 tors. eta vs tors. theta energy: -85.434 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1278.490897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.490897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.890897 (E_RNA) where: Base-Base interactions energy: -730.882 where: short stacking energy: -293.553 Base-Backbone interact. energy: -1.949 local terms energy: -308.060674 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -64.796 flat angles C4'-P-C4' energy: -73.286 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1252.871136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.871136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.071136 (E_RNA) where: Base-Base interactions energy: -679.949 where: short stacking energy: -276.457 Base-Backbone interact. energy: -1.577 local terms energy: -326.545553 where: bonds (distance) C4'-P energy: -67.407 bonds (distance) P-C4' energy: -60.093 flat angles C4'-P-C4' energy: -71.205 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -74.619 Dist. restrs. and SS energy: -244.800 (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: 252 Temperature: 0.900000 Total energy: -1648.450944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.450944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.650944 (E_RNA) where: Base-Base interactions energy: -967.557 where: short stacking energy: -399.337 Base-Backbone interact. energy: -0.461 local terms energy: -435.632681 where: bonds (distance) C4'-P energy: -78.280 bonds (distance) P-C4' energy: -77.637 flat angles C4'-P-C4' energy: -93.750 flat angles P-C4'-P energy: -62.115 tors. eta vs tors. theta energy: -123.851 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1573.094511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.094511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.894511 (E_RNA) where: Base-Base interactions energy: -934.448 where: short stacking energy: -395.217 Base-Backbone interact. energy: -0.382 local terms energy: -397.065056 where: bonds (distance) C4'-P energy: -66.217 bonds (distance) P-C4' energy: -81.927 flat angles C4'-P-C4' energy: -84.948 flat angles P-C4'-P energy: -55.349 tors. eta vs tors. theta energy: -108.625 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1539.204363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.204363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.604363 (E_RNA) where: Base-Base interactions energy: -897.101 where: short stacking energy: -382.712 Base-Backbone interact. energy: -1.069 local terms energy: -403.433397 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -79.668 flat angles C4'-P-C4' energy: -86.250 flat angles P-C4'-P energy: -56.973 tors. eta vs tors. theta energy: -114.225 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1471.607920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.607920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.407920 (E_RNA) where: Base-Base interactions energy: -865.604 where: short stacking energy: -369.009 Base-Backbone interact. energy: -1.631 local terms energy: -363.173364 where: bonds (distance) C4'-P energy: -70.312 bonds (distance) P-C4' energy: -68.874 flat angles C4'-P-C4' energy: -74.978 flat angles P-C4'-P energy: -54.124 tors. eta vs tors. theta energy: -94.885 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1399.317111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.317111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.117111 (E_RNA) where: Base-Base interactions energy: -792.869 where: short stacking energy: -341.424 Base-Backbone interact. energy: -0.869 local terms energy: -364.379633 where: bonds (distance) C4'-P energy: -75.064 bonds (distance) P-C4' energy: -74.601 flat angles C4'-P-C4' energy: -77.955 flat angles P-C4'-P energy: -47.497 tors. eta vs tors. theta energy: -89.264 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1370.484472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.484472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.084472 (E_RNA) where: Base-Base interactions energy: -798.115 where: short stacking energy: -316.702 Base-Backbone interact. energy: 0.849 local terms energy: -333.818496 where: bonds (distance) C4'-P energy: -64.706 bonds (distance) P-C4' energy: -64.332 flat angles C4'-P-C4' energy: -76.527 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1317.306298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.306298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.106298 (E_RNA) where: Base-Base interactions energy: -727.971 where: short stacking energy: -296.258 Base-Backbone interact. energy: -1.470 local terms energy: -346.664886 where: bonds (distance) C4'-P energy: -71.602 bonds (distance) P-C4' energy: -67.184 flat angles C4'-P-C4' energy: -71.132 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -85.319 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1296.016477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.016477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.416477 (E_RNA) where: Base-Base interactions energy: -744.279 where: short stacking energy: -300.461 Base-Backbone interact. energy: -2.946 local terms energy: -311.190872 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -70.624 flat angles C4'-P-C4' energy: -75.031 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -77.255 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1255.974130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.974130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.774130 (E_RNA) where: Base-Base interactions energy: -704.451 where: short stacking energy: -288.752 Base-Backbone interact. energy: -0.085 local terms energy: -310.237747 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -63.468 flat angles C4'-P-C4' energy: -75.145 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -78.736 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1227.242981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.242981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.642981 (E_RNA) where: Base-Base interactions energy: -671.119 where: short stacking energy: -272.749 Base-Backbone interact. energy: -1.922 local terms energy: -316.601844 where: bonds (distance) C4'-P energy: -59.589 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -79.494 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -79.072 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1645.198194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.198194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.398194 (E_RNA) where: Base-Base interactions energy: -979.593 where: short stacking energy: -407.020 Base-Backbone interact. energy: -5.375 local terms energy: -415.429482 where: bonds (distance) C4'-P energy: -71.219 bonds (distance) P-C4' energy: -75.149 flat angles C4'-P-C4' energy: -88.489 flat angles P-C4'-P energy: -58.171 tors. eta vs tors. theta energy: -122.400 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1572.470787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.470787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.270787 (E_RNA) where: Base-Base interactions energy: -911.362 where: short stacking energy: -394.543 Base-Backbone interact. energy: -0.130 local terms energy: -419.779092 where: bonds (distance) C4'-P energy: -66.752 bonds (distance) P-C4' energy: -85.285 flat angles C4'-P-C4' energy: -88.157 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -122.458 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1547.122991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.122991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.722991 (E_RNA) where: Base-Base interactions energy: -905.555 where: short stacking energy: -390.780 Base-Backbone interact. energy: -2.025 local terms energy: -400.142682 where: bonds (distance) C4'-P energy: -63.280 bonds (distance) P-C4' energy: -85.833 flat angles C4'-P-C4' energy: -84.794 flat angles P-C4'-P energy: -49.071 tors. eta vs tors. theta energy: -117.165 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1472.681807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.681807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.081807 (E_RNA) where: Base-Base interactions energy: -829.305 where: short stacking energy: -338.302 Base-Backbone interact. energy: -1.675 local terms energy: -404.101727 where: bonds (distance) C4'-P energy: -78.538 bonds (distance) P-C4' energy: -80.461 flat angles C4'-P-C4' energy: -85.856 flat angles P-C4'-P energy: -53.880 tors. eta vs tors. theta energy: -105.367 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1435.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.872679 (E_RNA) where: Base-Base interactions energy: -812.379 where: short stacking energy: -338.851 Base-Backbone interact. energy: -2.107 local terms energy: -376.386363 where: bonds (distance) C4'-P energy: -75.380 bonds (distance) P-C4' energy: -83.236 flat angles C4'-P-C4' energy: -70.793 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: -244.800 (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: 253 Temperature: 1.150000 Total energy: -1374.691018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.691018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.291018 (E_RNA) where: Base-Base interactions energy: -770.565 where: short stacking energy: -324.273 Base-Backbone interact. energy: -2.305 local terms energy: -362.420718 where: bonds (distance) C4'-P energy: -66.584 bonds (distance) P-C4' energy: -72.144 flat angles C4'-P-C4' energy: -80.706 flat angles P-C4'-P energy: -57.773 tors. eta vs tors. theta energy: -85.215 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1296.768456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.768456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.368456 (E_RNA) where: Base-Base interactions energy: -735.176 where: short stacking energy: -297.918 Base-Backbone interact. energy: 0.947 local terms energy: -323.138747 where: bonds (distance) C4'-P energy: -72.751 bonds (distance) P-C4' energy: -59.105 flat angles C4'-P-C4' energy: -74.571 flat angles P-C4'-P energy: -46.366 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1297.769792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.769792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.569792 (E_RNA) where: Base-Base interactions energy: -729.014 where: short stacking energy: -295.400 Base-Backbone interact. energy: -1.426 local terms energy: -326.129467 where: bonds (distance) C4'-P energy: -66.979 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -76.235 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -82.894 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1256.920281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.920281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.120281 (E_RNA) where: Base-Base interactions energy: -718.444 where: short stacking energy: -295.285 Base-Backbone interact. energy: -0.890 local terms energy: -301.786213 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -51.645 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -73.571 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1244.876748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.876748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.676748 (E_RNA) where: Base-Base interactions energy: -691.100 where: short stacking energy: -266.405 Base-Backbone interact. energy: -1.261 local terms energy: -311.315355 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -71.886 flat angles C4'-P-C4' energy: -73.406 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -65.415 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1626.810580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.810580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.810580 (E_RNA) where: Base-Base interactions energy: -962.712 where: short stacking energy: -420.076 Base-Backbone interact. energy: -0.426 local terms energy: -420.673003 where: bonds (distance) C4'-P energy: -73.812 bonds (distance) P-C4' energy: -78.209 flat angles C4'-P-C4' energy: -82.081 flat angles P-C4'-P energy: -58.211 tors. eta vs tors. theta energy: -128.359 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1577.970416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.970416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.970416 (E_RNA) where: Base-Base interactions energy: -926.346 where: short stacking energy: -382.822 Base-Backbone interact. energy: -3.451 local terms energy: -405.173687 where: bonds (distance) C4'-P energy: -75.420 bonds (distance) P-C4' energy: -76.709 flat angles C4'-P-C4' energy: -89.664 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -112.921 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1532.232483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.232483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.232483 (E_RNA) where: Base-Base interactions energy: -895.020 where: short stacking energy: -385.427 Base-Backbone interact. energy: -2.101 local terms energy: -392.111028 where: bonds (distance) C4'-P energy: -65.939 bonds (distance) P-C4' energy: -84.391 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -54.061 tors. eta vs tors. theta energy: -102.589 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1484.522481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.522481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.522481 (E_RNA) where: Base-Base interactions energy: -864.942 where: short stacking energy: -368.485 Base-Backbone interact. energy: 0.075 local terms energy: -376.655945 where: bonds (distance) C4'-P energy: -67.604 bonds (distance) P-C4' energy: -57.672 flat angles C4'-P-C4' energy: -80.571 flat angles P-C4'-P energy: -56.598 tors. eta vs tors. theta energy: -114.211 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1395.491784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.491784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.291784 (E_RNA) where: Base-Base interactions energy: -786.059 where: short stacking energy: -328.119 Base-Backbone interact. energy: -3.688 local terms energy: -364.544437 where: bonds (distance) C4'-P energy: -81.141 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -83.365 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -89.651 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1373.047734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.047734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.047734 (E_RNA) where: Base-Base interactions energy: -779.039 where: short stacking energy: -330.566 Base-Backbone interact. energy: -1.933 local terms energy: -349.075703 where: bonds (distance) C4'-P energy: -56.292 bonds (distance) P-C4' energy: -69.652 flat angles C4'-P-C4' energy: -81.846 flat angles P-C4'-P energy: -53.624 tors. eta vs tors. theta energy: -87.663 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1330.755928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.755928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.355928 (E_RNA) where: Base-Base interactions energy: -730.583 where: short stacking energy: -301.530 Base-Backbone interact. energy: 1.032 local terms energy: -361.804683 where: bonds (distance) C4'-P energy: -68.825 bonds (distance) P-C4' energy: -77.531 flat angles C4'-P-C4' energy: -81.454 flat angles P-C4'-P energy: -53.526 tors. eta vs tors. theta energy: -80.470 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1302.332718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.332718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.732718 (E_RNA) where: Base-Base interactions energy: -726.170 where: short stacking energy: -296.214 Base-Backbone interact. energy: -3.283 local terms energy: -335.279401 where: bonds (distance) C4'-P energy: -68.842 bonds (distance) P-C4' energy: -69.026 flat angles C4'-P-C4' energy: -74.672 flat angles P-C4'-P energy: -53.097 tors. eta vs tors. theta energy: -69.642 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1277.939620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.939620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.539620 (E_RNA) where: Base-Base interactions energy: -712.748 where: short stacking energy: -298.122 Base-Backbone interact. energy: 3.750 local terms energy: -329.542326 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -68.641 flat angles C4'-P-C4' energy: -77.877 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -85.920 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1234.657080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.657080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.257080 (E_RNA) where: Base-Base interactions energy: -700.528 where: short stacking energy: -281.280 Base-Backbone interact. energy: -1.146 local terms energy: -293.583476 where: bonds (distance) C4'-P energy: -61.185 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -69.513 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -68.894 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1640.906604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.906604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.906604 (E_RNA) where: Base-Base interactions energy: -972.223 where: short stacking energy: -415.463 Base-Backbone interact. energy: -1.909 local terms energy: -423.775005 where: bonds (distance) C4'-P energy: -70.068 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -89.820 flat angles P-C4'-P energy: -67.521 tors. eta vs tors. theta energy: -124.376 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1576.273183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.273183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.473183 (E_RNA) where: Base-Base interactions energy: -914.905 where: short stacking energy: -388.998 Base-Backbone interact. energy: -1.775 local terms energy: -414.793240 where: bonds (distance) C4'-P energy: -73.022 bonds (distance) P-C4' energy: -78.563 flat angles C4'-P-C4' energy: -83.813 flat angles P-C4'-P energy: -67.367 tors. eta vs tors. theta energy: -112.029 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1546.175507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.175507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.375507 (E_RNA) where: Base-Base interactions energy: -891.942 where: short stacking energy: -395.919 Base-Backbone interact. energy: -2.976 local terms energy: -406.456968 where: bonds (distance) C4'-P energy: -64.984 bonds (distance) P-C4' energy: -73.916 flat angles C4'-P-C4' energy: -92.239 flat angles P-C4'-P energy: -59.484 tors. eta vs tors. theta energy: -115.835 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1492.192079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.192079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.192079 (E_RNA) where: Base-Base interactions energy: -868.945 where: short stacking energy: -371.049 Base-Backbone interact. energy: -0.780 local terms energy: -379.466956 where: bonds (distance) C4'-P energy: -64.741 bonds (distance) P-C4' energy: -72.193 flat angles C4'-P-C4' energy: -83.967 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -114.313 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1386.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.327174 (E_RNA) where: Base-Base interactions energy: -782.258 where: short stacking energy: -330.691 Base-Backbone interact. energy: -0.360 local terms energy: -362.709226 where: bonds (distance) C4'-P energy: -76.294 bonds (distance) P-C4' energy: -70.611 flat angles C4'-P-C4' energy: -77.234 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -93.260 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1424.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.193167 (E_RNA) where: Base-Base interactions energy: -827.464 where: short stacking energy: -335.538 Base-Backbone interact. energy: -2.055 local terms energy: -355.673890 where: bonds (distance) C4'-P energy: -79.273 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -82.328 flat angles P-C4'-P energy: -47.389 tors. eta vs tors. theta energy: -90.570 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1326.269648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.269648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.269648 (E_RNA) where: Base-Base interactions energy: -757.752 where: short stacking energy: -311.706 Base-Backbone interact. energy: -1.745 local terms energy: -323.771912 where: bonds (distance) C4'-P energy: -67.729 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -75.660 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1304.402134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.402134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.002134 (E_RNA) where: Base-Base interactions energy: -751.101 where: short stacking energy: -306.157 Base-Backbone interact. energy: -1.004 local terms energy: -312.897595 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -60.696 flat angles C4'-P-C4' energy: -68.366 flat angles P-C4'-P energy: -48.236 tors. eta vs tors. theta energy: -77.925 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1288.467750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.467750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.267750 (E_RNA) where: Base-Base interactions energy: -726.696 where: short stacking energy: -299.274 Base-Backbone interact. energy: 1.341 local terms energy: -330.912856 where: bonds (distance) C4'-P energy: -62.415 bonds (distance) P-C4' energy: -61.460 flat angles C4'-P-C4' energy: -69.322 flat angles P-C4'-P energy: -53.682 tors. eta vs tors. theta energy: -84.035 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1227.804466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.804466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.204466 (E_RNA) where: Base-Base interactions energy: -704.588 where: short stacking energy: -297.870 Base-Backbone interact. energy: -0.130 local terms energy: -285.486538 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -73.836 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1643.980932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.980932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.180932 (E_RNA) where: Base-Base interactions energy: -954.891 where: short stacking energy: -407.515 Base-Backbone interact. energy: -1.630 local terms energy: -442.660655 where: bonds (distance) C4'-P energy: -81.222 bonds (distance) P-C4' energy: -82.563 flat angles C4'-P-C4' energy: -93.632 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -122.939 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1600.049472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.049472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.449472 (E_RNA) where: Base-Base interactions energy: -933.308 where: short stacking energy: -408.661 Base-Backbone interact. energy: -4.671 local terms energy: -424.470056 where: bonds (distance) C4'-P energy: -78.660 bonds (distance) P-C4' energy: -75.574 flat angles C4'-P-C4' energy: -84.065 flat angles P-C4'-P energy: -66.584 tors. eta vs tors. theta energy: -119.587 Dist. restrs. and SS energy: -237.600 (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: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1532.068541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.068541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.868541 (E_RNA) where: Base-Base interactions energy: -893.310 where: short stacking energy: -383.591 Base-Backbone interact. energy: -1.865 local terms energy: -395.693613 where: bonds (distance) C4'-P energy: -70.092 bonds (distance) P-C4' energy: -83.205 flat angles C4'-P-C4' energy: -79.878 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -115.351 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1503.867362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.067362 (E_RNA) where: Base-Base interactions energy: -873.081 where: short stacking energy: -367.786 Base-Backbone interact. energy: -5.487 local terms energy: -380.499248 where: bonds (distance) C4'-P energy: -63.563 bonds (distance) P-C4' energy: -75.853 flat angles C4'-P-C4' energy: -70.931 flat angles P-C4'-P energy: -65.101 tors. eta vs tors. theta energy: -105.050 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1452.455075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.455075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.455075 (E_RNA) where: Base-Base interactions energy: -855.394 where: short stacking energy: -358.754 Base-Backbone interact. energy: -0.193 local terms energy: -362.867971 where: bonds (distance) C4'-P energy: -64.455 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -86.924 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -97.089 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1385.568008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.568008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.568008 (E_RNA) where: Base-Base interactions energy: -781.007 where: short stacking energy: -333.886 Base-Backbone interact. energy: -2.129 local terms energy: -368.432628 where: bonds (distance) C4'-P energy: -77.935 bonds (distance) P-C4' energy: -64.002 flat angles C4'-P-C4' energy: -76.702 flat angles P-C4'-P energy: -55.745 tors. eta vs tors. theta energy: -94.049 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1298.435472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.435472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.835472 (E_RNA) where: Base-Base interactions energy: -726.254 where: short stacking energy: -298.825 Base-Backbone interact. energy: -2.269 local terms energy: -332.312228 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -73.041 flat angles C4'-P-C4' energy: -53.729 flat angles P-C4'-P energy: -57.794 tors. eta vs tors. theta energy: -87.198 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1303.044892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.044892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.044892 (E_RNA) where: Base-Base interactions energy: -739.339 where: short stacking energy: -300.124 Base-Backbone interact. energy: 0.183 local terms energy: -320.889385 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -71.592 flat angles C4'-P-C4' energy: -68.795 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -86.916 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1260.910785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.910785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.910785 (E_RNA) where: Base-Base interactions energy: -685.098 where: short stacking energy: -286.078 Base-Backbone interact. energy: -1.955 local terms energy: -339.857793 where: bonds (distance) C4'-P energy: -79.513 bonds (distance) P-C4' energy: -65.298 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -48.014 tors. eta vs tors. theta energy: -83.917 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1225.491722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.491722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.291722 (E_RNA) where: Base-Base interactions energy: -702.281 where: short stacking energy: -277.326 Base-Backbone interact. energy: -0.244 local terms energy: -281.767330 where: bonds (distance) C4'-P energy: -62.020 bonds (distance) P-C4' energy: -63.007 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -41.737 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1645.811768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.811768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.011768 (E_RNA) where: Base-Base interactions energy: -972.267 where: short stacking energy: -412.842 Base-Backbone interact. energy: -2.282 local terms energy: -426.463289 where: bonds (distance) C4'-P energy: -84.708 bonds (distance) P-C4' energy: -75.358 flat angles C4'-P-C4' energy: -88.356 flat angles P-C4'-P energy: -55.461 tors. eta vs tors. theta energy: -122.580 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1593.921311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.921311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.721311 (E_RNA) where: Base-Base interactions energy: -934.105 where: short stacking energy: -383.854 Base-Backbone interact. energy: -4.130 local terms energy: -414.486185 where: bonds (distance) C4'-P energy: -85.138 bonds (distance) P-C4' energy: -75.764 flat angles C4'-P-C4' energy: -78.767 flat angles P-C4'-P energy: -61.499 tors. eta vs tors. theta energy: -113.319 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1530.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.530640 (E_RNA) where: Base-Base interactions energy: -888.803 where: short stacking energy: -371.436 Base-Backbone interact. energy: -1.902 local terms energy: -396.825114 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -89.796 flat angles C4'-P-C4' energy: -70.790 flat angles P-C4'-P energy: -56.141 tors. eta vs tors. theta energy: -108.611 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1524.024987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.024987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.424987 (E_RNA) where: Base-Base interactions energy: -888.018 where: short stacking energy: -375.976 Base-Backbone interact. energy: -2.814 local terms energy: -395.592820 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -66.248 flat angles C4'-P-C4' energy: -88.613 flat angles P-C4'-P energy: -60.651 tors. eta vs tors. theta energy: -109.163 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1473.490936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.490936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.090936 (E_RNA) where: Base-Base interactions energy: -843.531 where: short stacking energy: -377.962 Base-Backbone interact. energy: -3.061 local terms energy: -387.499007 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -73.227 flat angles C4'-P-C4' energy: -92.160 flat angles P-C4'-P energy: -58.279 tors. eta vs tors. theta energy: -107.344 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1376.636705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.636705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.236705 (E_RNA) where: Base-Base interactions energy: -789.846 where: short stacking energy: -327.624 Base-Backbone interact. energy: 0.234 local terms energy: -347.624778 where: bonds (distance) C4'-P energy: -76.399 bonds (distance) P-C4' energy: -67.493 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -91.906 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1327.629778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.629778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.229778 (E_RNA) where: Base-Base interactions energy: -752.458 where: short stacking energy: -301.094 Base-Backbone interact. energy: -1.783 local terms energy: -333.988507 where: bonds (distance) C4'-P energy: -71.580 bonds (distance) P-C4' energy: -73.681 flat angles C4'-P-C4' energy: -74.920 flat angles P-C4'-P energy: -39.981 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1281.585022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.585022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.185022 (E_RNA) where: Base-Base interactions energy: -725.099 where: short stacking energy: -287.664 Base-Backbone interact. energy: -0.015 local terms energy: -317.070694 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -64.197 flat angles P-C4'-P energy: -52.414 tors. eta vs tors. theta energy: -73.445 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1257.600197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.600197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.200197 (E_RNA) where: Base-Base interactions energy: -717.249 where: short stacking energy: -294.518 Base-Backbone interact. energy: -2.061 local terms energy: -298.889941 where: bonds (distance) C4'-P energy: -63.988 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -74.619 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -79.687 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1260.843408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.843408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.043408 (E_RNA) where: Base-Base interactions energy: -738.667 where: short stacking energy: -319.104 Base-Backbone interact. energy: -2.012 local terms energy: -284.365152 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -58.932 flat angles C4'-P-C4' energy: -64.895 flat angles P-C4'-P energy: -37.214 tors. eta vs tors. theta energy: -76.556 Dist. restrs. and SS energy: -235.800 (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: 258 Temperature: 0.900000 Total energy: -1625.541242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.541242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.541242 (E_RNA) where: Base-Base interactions energy: -962.799 where: short stacking energy: -394.947 Base-Backbone interact. energy: -3.024 local terms energy: -416.718047 where: bonds (distance) C4'-P energy: -82.496 bonds (distance) P-C4' energy: -84.074 flat angles C4'-P-C4' energy: -82.027 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -117.731 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1597.064247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.064247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.064247 (E_RNA) where: Base-Base interactions energy: -947.778 where: short stacking energy: -395.886 Base-Backbone interact. energy: -2.987 local terms energy: -403.299213 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -69.016 flat angles C4'-P-C4' energy: -88.691 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -121.794 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1529.485878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.485878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.085878 (E_RNA) where: Base-Base interactions energy: -891.501 where: short stacking energy: -375.549 Base-Backbone interact. energy: -1.447 local terms energy: -397.137233 where: bonds (distance) C4'-P energy: -79.484 bonds (distance) P-C4' energy: -67.616 flat angles C4'-P-C4' energy: -90.178 flat angles P-C4'-P energy: -59.246 tors. eta vs tors. theta energy: -100.614 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1535.835175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.835175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.635175 (E_RNA) where: Base-Base interactions energy: -893.316 where: short stacking energy: -368.987 Base-Backbone interact. energy: 0.674 local terms energy: -401.993540 where: bonds (distance) C4'-P energy: -70.120 bonds (distance) P-C4' energy: -76.731 flat angles C4'-P-C4' energy: -83.294 flat angles P-C4'-P energy: -59.874 tors. eta vs tors. theta energy: -111.974 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1513.955274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.955274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.155274 (E_RNA) where: Base-Base interactions energy: -868.937 where: short stacking energy: -374.847 Base-Backbone interact. energy: -1.004 local terms energy: -399.213621 where: bonds (distance) C4'-P energy: -66.627 bonds (distance) P-C4' energy: -81.214 flat angles C4'-P-C4' energy: -78.740 flat angles P-C4'-P energy: -55.629 tors. eta vs tors. theta energy: -117.004 Dist. restrs. and SS energy: -244.800 (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: 258 Temperature: 1.150000 Total energy: -1370.333192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.333192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.533192 (E_RNA) where: Base-Base interactions energy: -778.958 where: short stacking energy: -321.416 Base-Backbone interact. energy: -1.945 local terms energy: -344.630657 where: bonds (distance) C4'-P energy: -69.679 bonds (distance) P-C4' energy: -65.826 flat angles C4'-P-C4' energy: -72.255 flat angles P-C4'-P energy: -51.465 tors. eta vs tors. theta energy: -85.406 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1307.072410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.072410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.872410 (E_RNA) where: Base-Base interactions energy: -731.309 where: short stacking energy: -312.426 Base-Backbone interact. energy: -0.953 local terms energy: -333.610528 where: bonds (distance) C4'-P energy: -61.144 bonds (distance) P-C4' energy: -74.456 flat angles C4'-P-C4' energy: -62.878 flat angles P-C4'-P energy: -55.485 tors. eta vs tors. theta energy: -79.648 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1320.155447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.155447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.355447 (E_RNA) where: Base-Base interactions energy: -743.861 where: short stacking energy: -306.857 Base-Backbone interact. energy: 0.357 local terms energy: -340.851259 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -76.285 flat angles P-C4'-P energy: -50.862 tors. eta vs tors. theta energy: -81.856 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1282.892297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.892297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.292297 (E_RNA) where: Base-Base interactions energy: -729.404 where: short stacking energy: -299.960 Base-Backbone interact. energy: 0.141 local terms energy: -316.029293 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -63.305 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -46.340 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1214.218462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.218462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.818462 (E_RNA) where: Base-Base interactions energy: -674.382 where: short stacking energy: -273.659 Base-Backbone interact. energy: 0.889 local terms energy: -310.325117 where: bonds (distance) C4'-P energy: -63.420 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -60.172 flat angles P-C4'-P energy: -53.578 tors. eta vs tors. theta energy: -79.794 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1632.889076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.889076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.089076 (E_RNA) where: Base-Base interactions energy: -969.949 where: short stacking energy: -410.183 Base-Backbone interact. energy: -3.683 local terms energy: -414.457531 where: bonds (distance) C4'-P energy: -80.186 bonds (distance) P-C4' energy: -72.106 flat angles C4'-P-C4' energy: -81.124 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -122.132 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1556.336911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.336911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.936911 (E_RNA) where: Base-Base interactions energy: -918.663 where: short stacking energy: -398.477 Base-Backbone interact. energy: -3.716 local terms energy: -394.557868 where: bonds (distance) C4'-P energy: -74.609 bonds (distance) P-C4' energy: -66.617 flat angles C4'-P-C4' energy: -84.209 flat angles P-C4'-P energy: -61.791 tors. eta vs tors. theta energy: -107.331 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1539.231625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.231625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.231625 (E_RNA) where: Base-Base interactions energy: -894.894 where: short stacking energy: -370.168 Base-Backbone interact. energy: -3.341 local terms energy: -397.997219 where: bonds (distance) C4'-P energy: -76.669 bonds (distance) P-C4' energy: -76.749 flat angles C4'-P-C4' energy: -91.539 flat angles P-C4'-P energy: -50.544 tors. eta vs tors. theta energy: -102.496 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1478.527436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.527436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.727436 (E_RNA) where: Base-Base interactions energy: -847.600 where: short stacking energy: -359.763 Base-Backbone interact. energy: -1.049 local terms energy: -385.077879 where: bonds (distance) C4'-P energy: -75.134 bonds (distance) P-C4' energy: -83.471 flat angles C4'-P-C4' energy: -80.269 flat angles P-C4'-P energy: -50.804 tors. eta vs tors. theta energy: -95.399 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1468.941353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.941353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.541353 (E_RNA) where: Base-Base interactions energy: -860.543 where: short stacking energy: -364.182 Base-Backbone interact. energy: -0.698 local terms energy: -368.299653 where: bonds (distance) C4'-P energy: -62.140 bonds (distance) P-C4' energy: -69.558 flat angles C4'-P-C4' energy: -81.001 flat angles P-C4'-P energy: -50.914 tors. eta vs tors. theta energy: -104.687 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1380.476057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.476057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.276057 (E_RNA) where: Base-Base interactions energy: -779.863 where: short stacking energy: -335.485 Base-Backbone interact. energy: -1.569 local terms energy: -357.843493 where: bonds (distance) C4'-P energy: -65.241 bonds (distance) P-C4' energy: -51.303 flat angles C4'-P-C4' energy: -82.802 flat angles P-C4'-P energy: -59.537 tors. eta vs tors. theta energy: -98.961 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1298.326553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.326553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.126553 (E_RNA) where: Base-Base interactions energy: -735.539 where: short stacking energy: -302.740 Base-Backbone interact. energy: 3.086 local terms energy: -324.673948 where: bonds (distance) C4'-P energy: -62.432 bonds (distance) P-C4' energy: -63.904 flat angles C4'-P-C4' energy: -85.495 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -76.714 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1334.493459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.493459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.293459 (E_RNA) where: Base-Base interactions energy: -776.951 where: short stacking energy: -323.604 Base-Backbone interact. energy: 2.910 local terms energy: -328.252358 where: bonds (distance) C4'-P energy: -58.204 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -70.245 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -90.210 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1293.100700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.100700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.500700 (E_RNA) where: Base-Base interactions energy: -716.254 where: short stacking energy: -302.734 Base-Backbone interact. energy: -0.759 local terms energy: -338.486852 where: bonds (distance) C4'-P energy: -72.015 bonds (distance) P-C4' energy: -66.604 flat angles C4'-P-C4' energy: -71.595 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -86.450 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1223.379897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.379897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.179897 (E_RNA) where: Base-Base interactions energy: -680.071 where: short stacking energy: -277.893 Base-Backbone interact. energy: -1.652 local terms energy: -309.456924 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -67.991 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -74.317 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1621.707106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.707106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.707106 (E_RNA) where: Base-Base interactions energy: -953.196 where: short stacking energy: -395.730 Base-Backbone interact. energy: -4.513 local terms energy: -420.997383 where: bonds (distance) C4'-P energy: -76.835 bonds (distance) P-C4' energy: -81.205 flat angles C4'-P-C4' energy: -88.650 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -124.674 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1564.664821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.664821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.864821 (E_RNA) where: Base-Base interactions energy: -920.609 where: short stacking energy: -384.754 Base-Backbone interact. energy: -0.895 local terms energy: -398.360461 where: bonds (distance) C4'-P energy: -77.806 bonds (distance) P-C4' energy: -62.559 flat angles C4'-P-C4' energy: -89.252 flat angles P-C4'-P energy: -56.053 tors. eta vs tors. theta energy: -112.691 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1549.500797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.500797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.500797 (E_RNA) where: Base-Base interactions energy: -896.808 where: short stacking energy: -386.657 Base-Backbone interact. energy: -2.324 local terms energy: -407.368160 where: bonds (distance) C4'-P energy: -70.309 bonds (distance) P-C4' energy: -79.237 flat angles C4'-P-C4' energy: -88.622 flat angles P-C4'-P energy: -57.767 tors. eta vs tors. theta energy: -111.433 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1503.362730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.362730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.162730 (E_RNA) where: Base-Base interactions energy: -886.374 where: short stacking energy: -363.632 Base-Backbone interact. energy: -2.028 local terms energy: -373.760426 where: bonds (distance) C4'-P energy: -68.438 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -85.906 flat angles P-C4'-P energy: -53.703 tors. eta vs tors. theta energy: -99.440 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1452.620034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.620034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.420034 (E_RNA) where: Base-Base interactions energy: -836.010 where: short stacking energy: -352.170 Base-Backbone interact. energy: -2.045 local terms energy: -373.364644 where: bonds (distance) C4'-P energy: -73.019 bonds (distance) P-C4' energy: -62.395 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -54.925 tors. eta vs tors. theta energy: -104.923 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1401.662738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.662738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.662738 (E_RNA) where: Base-Base interactions energy: -834.506 where: short stacking energy: -351.759 Base-Backbone interact. energy: -0.290 local terms energy: -332.866990 where: bonds (distance) C4'-P energy: -62.605 bonds (distance) P-C4' energy: -55.300 flat angles C4'-P-C4' energy: -78.394 flat angles P-C4'-P energy: -46.073 tors. eta vs tors. theta energy: -90.494 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1345.003199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.003199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.003199 (E_RNA) where: Base-Base interactions energy: -743.658 where: short stacking energy: -315.259 Base-Backbone interact. energy: -2.342 local terms energy: -356.002797 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -73.014 flat angles C4'-P-C4' energy: -79.141 flat angles P-C4'-P energy: -53.707 tors. eta vs tors. theta energy: -92.471 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1281.302624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.302624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.102624 (E_RNA) where: Base-Base interactions energy: -711.023 where: short stacking energy: -294.505 Base-Backbone interact. energy: -1.405 local terms energy: -327.674882 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -70.563 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -53.372 tors. eta vs tors. theta energy: -71.290 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1240.687090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.687090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.887090 (E_RNA) where: Base-Base interactions energy: -716.084 where: short stacking energy: -289.443 Base-Backbone interact. energy: -2.109 local terms energy: -286.694778 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -59.831 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1215.761861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.761861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.561861 (E_RNA) where: Base-Base interactions energy: -675.747 where: short stacking energy: -274.387 Base-Backbone interact. energy: -3.243 local terms energy: -295.571403 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -70.081 flat angles P-C4'-P energy: -47.836 tors. eta vs tors. theta energy: -64.529 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1627.171187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.171187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.171187 (E_RNA) where: Base-Base interactions energy: -956.841 where: short stacking energy: -399.470 Base-Backbone interact. energy: -2.207 local terms energy: -425.123535 where: bonds (distance) C4'-P energy: -79.525 bonds (distance) P-C4' energy: -75.526 flat angles C4'-P-C4' energy: -87.100 flat angles P-C4'-P energy: -60.646 tors. eta vs tors. theta energy: -122.327 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1558.173471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.173471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.973471 (E_RNA) where: Base-Base interactions energy: -912.321 where: short stacking energy: -375.884 Base-Backbone interact. energy: -0.958 local terms energy: -403.694130 where: bonds (distance) C4'-P energy: -72.944 bonds (distance) P-C4' energy: -76.829 flat angles C4'-P-C4' energy: -83.462 flat angles P-C4'-P energy: -56.984 tors. eta vs tors. theta energy: -113.475 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1542.056426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.056426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.256426 (E_RNA) where: Base-Base interactions energy: -917.244 where: short stacking energy: -387.376 Base-Backbone interact. energy: -3.472 local terms energy: -376.540773 where: bonds (distance) C4'-P energy: -61.282 bonds (distance) P-C4' energy: -79.330 flat angles C4'-P-C4' energy: -73.163 flat angles P-C4'-P energy: -60.424 tors. eta vs tors. theta energy: -102.342 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1514.535002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.535002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.335002 (E_RNA) where: Base-Base interactions energy: -887.500 where: short stacking energy: -372.241 Base-Backbone interact. energy: -0.761 local terms energy: -385.074792 where: bonds (distance) C4'-P energy: -78.539 bonds (distance) P-C4' energy: -62.454 flat angles C4'-P-C4' energy: -74.809 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -111.001 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1456.538785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.538785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.738785 (E_RNA) where: Base-Base interactions energy: -836.174 where: short stacking energy: -354.296 Base-Backbone interact. energy: -1.408 local terms energy: -383.157027 where: bonds (distance) C4'-P energy: -67.256 bonds (distance) P-C4' energy: -73.684 flat angles C4'-P-C4' energy: -81.665 flat angles P-C4'-P energy: -59.762 tors. eta vs tors. theta energy: -100.791 Dist. restrs. and SS energy: -235.800 (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: 261 Temperature: 1.150000 Total energy: -1403.529307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.529307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.329307 (E_RNA) where: Base-Base interactions energy: -805.039 where: short stacking energy: -344.163 Base-Backbone interact. energy: -4.119 local terms energy: -353.171114 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -76.129 flat angles C4'-P-C4' energy: -73.727 flat angles P-C4'-P energy: -51.299 tors. eta vs tors. theta energy: -93.095 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1330.880745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.880745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.080745 (E_RNA) where: Base-Base interactions energy: -749.098 where: short stacking energy: -299.072 Base-Backbone interact. energy: -3.474 local terms energy: -342.508528 where: bonds (distance) C4'-P energy: -70.748 bonds (distance) P-C4' energy: -68.218 flat angles C4'-P-C4' energy: -80.588 flat angles P-C4'-P energy: -39.586 tors. eta vs tors. theta energy: -83.368 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1302.385452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.385452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.385452 (E_RNA) where: Base-Base interactions energy: -745.430 where: short stacking energy: -307.157 Base-Backbone interact. energy: -0.797 local terms energy: -313.158193 where: bonds (distance) C4'-P energy: -62.479 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -70.687 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -74.809 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1288.856169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.856169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.056169 (E_RNA) where: Base-Base interactions energy: -743.509 where: short stacking energy: -303.853 Base-Backbone interact. energy: -1.432 local terms energy: -299.115044 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -67.425 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -36.737 tors. eta vs tors. theta energy: -79.036 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1252.835055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.835055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.835055 (E_RNA) where: Base-Base interactions energy: -688.800 where: short stacking energy: -270.916 Base-Backbone interact. energy: -3.750 local terms energy: -326.285399 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -66.877 flat angles C4'-P-C4' energy: -76.591 flat angles P-C4'-P energy: -56.837 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1624.510962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.510962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.510962 (E_RNA) where: Base-Base interactions energy: -970.887 where: short stacking energy: -402.537 Base-Backbone interact. energy: -0.668 local terms energy: -409.956296 where: bonds (distance) C4'-P energy: -74.251 bonds (distance) P-C4' energy: -74.663 flat angles C4'-P-C4' energy: -84.502 flat angles P-C4'-P energy: -54.087 tors. eta vs tors. theta energy: -122.453 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1549.053939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.053939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.853939 (E_RNA) where: Base-Base interactions energy: -919.242 where: short stacking energy: -396.033 Base-Backbone interact. energy: -2.094 local terms energy: -386.517731 where: bonds (distance) C4'-P energy: -72.689 bonds (distance) P-C4' energy: -68.938 flat angles C4'-P-C4' energy: -79.527 flat angles P-C4'-P energy: -60.067 tors. eta vs tors. theta energy: -105.298 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1540.026448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.026448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.026448 (E_RNA) where: Base-Base interactions energy: -887.497 where: short stacking energy: -370.834 Base-Backbone interact. energy: -3.812 local terms energy: -405.717993 where: bonds (distance) C4'-P energy: -67.153 bonds (distance) P-C4' energy: -71.172 flat angles C4'-P-C4' energy: -86.187 flat angles P-C4'-P energy: -67.022 tors. eta vs tors. theta energy: -114.184 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1480.241617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.241617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.041617 (E_RNA) where: Base-Base interactions energy: -859.006 where: short stacking energy: -358.383 Base-Backbone interact. energy: -2.590 local terms energy: -377.445074 where: bonds (distance) C4'-P energy: -70.742 bonds (distance) P-C4' energy: -72.153 flat angles C4'-P-C4' energy: -85.583 flat angles P-C4'-P energy: -48.455 tors. eta vs tors. theta energy: -100.512 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1466.182235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.182235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.982235 (E_RNA) where: Base-Base interactions energy: -858.226 where: short stacking energy: -365.388 Base-Backbone interact. energy: -2.026 local terms energy: -364.730580 where: bonds (distance) C4'-P energy: -64.717 bonds (distance) P-C4' energy: -63.233 flat angles C4'-P-C4' energy: -80.767 flat angles P-C4'-P energy: -56.775 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1396.245918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.245918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.845918 (E_RNA) where: Base-Base interactions energy: -784.210 where: short stacking energy: -337.926 Base-Backbone interact. energy: -1.671 local terms energy: -370.965087 where: bonds (distance) C4'-P energy: -65.836 bonds (distance) P-C4' energy: -79.128 flat angles C4'-P-C4' energy: -84.571 flat angles P-C4'-P energy: -62.706 tors. eta vs tors. theta energy: -78.725 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1324.446075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.446075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.046075 (E_RNA) where: Base-Base interactions energy: -742.269 where: short stacking energy: -299.090 Base-Backbone interact. energy: -1.856 local terms energy: -340.921031 where: bonds (distance) C4'-P energy: -65.042 bonds (distance) P-C4' energy: -70.430 flat angles C4'-P-C4' energy: -82.193 flat angles P-C4'-P energy: -48.143 tors. eta vs tors. theta energy: -75.113 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1295.863593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.863593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.663593 (E_RNA) where: Base-Base interactions energy: -744.080 where: short stacking energy: -304.660 Base-Backbone interact. energy: 0.339 local terms energy: -319.922482 where: bonds (distance) C4'-P energy: -63.740 bonds (distance) P-C4' energy: -70.166 flat angles C4'-P-C4' energy: -68.531 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -74.788 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1253.219057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.219057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.619057 (E_RNA) where: Base-Base interactions energy: -698.783 where: short stacking energy: -283.727 Base-Backbone interact. energy: -0.689 local terms energy: -316.147460 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -70.921 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -78.942 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1207.935448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.935448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.335448 (E_RNA) where: Base-Base interactions energy: -680.604 where: short stacking energy: -280.008 Base-Backbone interact. energy: 2.311 local terms energy: -292.041872 where: bonds (distance) C4'-P energy: -56.171 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -49.635 tors. eta vs tors. theta energy: -59.449 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1619.930156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.930156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.130156 (E_RNA) where: Base-Base interactions energy: -966.295 where: short stacking energy: -414.547 Base-Backbone interact. energy: -1.403 local terms energy: -407.432622 where: bonds (distance) C4'-P energy: -66.331 bonds (distance) P-C4' energy: -75.377 flat angles C4'-P-C4' energy: -90.983 flat angles P-C4'-P energy: -58.074 tors. eta vs tors. theta energy: -116.667 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1544.853974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.853974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.653974 (E_RNA) where: Base-Base interactions energy: -897.508 where: short stacking energy: -370.187 Base-Backbone interact. energy: -2.190 local terms energy: -403.955314 where: bonds (distance) C4'-P energy: -70.821 bonds (distance) P-C4' energy: -82.839 flat angles C4'-P-C4' energy: -90.108 flat angles P-C4'-P energy: -57.139 tors. eta vs tors. theta energy: -103.049 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1519.925133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.925133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.325133 (E_RNA) where: Base-Base interactions energy: -878.106 where: short stacking energy: -351.561 Base-Backbone interact. energy: -1.826 local terms energy: -402.393413 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -79.086 flat angles C4'-P-C4' energy: -81.756 flat angles P-C4'-P energy: -53.600 tors. eta vs tors. theta energy: -102.520 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1492.005801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.005801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.205801 (E_RNA) where: Base-Base interactions energy: -848.714 where: short stacking energy: -366.222 Base-Backbone interact. energy: -1.766 local terms energy: -396.726545 where: bonds (distance) C4'-P energy: -66.548 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -89.324 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -108.320 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1460.424952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.424952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.024952 (E_RNA) where: Base-Base interactions energy: -852.364 where: short stacking energy: -365.012 Base-Backbone interact. energy: -3.488 local terms energy: -365.172360 where: bonds (distance) C4'-P energy: -63.003 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -73.619 flat angles P-C4'-P energy: -56.853 tors. eta vs tors. theta energy: -101.502 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1386.991411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.991411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.991411 (E_RNA) where: Base-Base interactions energy: -774.368 where: short stacking energy: -317.960 Base-Backbone interact. energy: -1.356 local terms energy: -368.267589 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -80.252 flat angles C4'-P-C4' energy: -74.796 flat angles P-C4'-P energy: -60.230 tors. eta vs tors. theta energy: -87.981 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1375.031533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.031533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.031533 (E_RNA) where: Base-Base interactions energy: -800.781 where: short stacking energy: -331.766 Base-Backbone interact. energy: -4.967 local terms energy: -326.282571 where: bonds (distance) C4'-P energy: -60.171 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -72.627 flat angles P-C4'-P energy: -52.195 tors. eta vs tors. theta energy: -86.928 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1315.838178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.838178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.638178 (E_RNA) where: Base-Base interactions energy: -743.603 where: short stacking energy: -313.652 Base-Backbone interact. energy: -2.569 local terms energy: -328.466570 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -70.855 flat angles C4'-P-C4' energy: -78.923 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -76.140 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1258.004131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.004131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.404131 (E_RNA) where: Base-Base interactions energy: -739.145 where: short stacking energy: -304.165 Base-Backbone interact. energy: -1.885 local terms energy: -279.373861 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -41.578 tors. eta vs tors. theta energy: -72.039 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1216.549444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.549444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.749444 (E_RNA) where: Base-Base interactions energy: -690.903 where: short stacking energy: -292.791 Base-Backbone interact. energy: 4.116 local terms energy: -293.962988 where: bonds (distance) C4'-P energy: -50.873 bonds (distance) P-C4' energy: -59.695 flat angles C4'-P-C4' energy: -77.205 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: -235.800 (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: 264 Temperature: 0.900000 Total energy: -1613.495149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.495149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.695149 (E_RNA) where: Base-Base interactions energy: -943.488 where: short stacking energy: -384.137 Base-Backbone interact. energy: -3.059 local terms energy: -422.147736 where: bonds (distance) C4'-P energy: -80.272 bonds (distance) P-C4' energy: -72.751 flat angles C4'-P-C4' energy: -92.288 flat angles P-C4'-P energy: -63.915 tors. eta vs tors. theta energy: -112.922 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1574.903356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.903356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.903356 (E_RNA) where: Base-Base interactions energy: -909.683 where: short stacking energy: -386.166 Base-Backbone interact. energy: -2.944 local terms energy: -419.276250 where: bonds (distance) C4'-P energy: -68.388 bonds (distance) P-C4' energy: -82.811 flat angles C4'-P-C4' energy: -92.190 flat angles P-C4'-P energy: -64.603 tors. eta vs tors. theta energy: -111.284 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1525.181945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.181945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.981945 (E_RNA) where: Base-Base interactions energy: -877.761 where: short stacking energy: -369.088 Base-Backbone interact. energy: -2.838 local terms energy: -403.383542 where: bonds (distance) C4'-P energy: -72.796 bonds (distance) P-C4' energy: -75.669 flat angles C4'-P-C4' energy: -86.849 flat angles P-C4'-P energy: -62.355 tors. eta vs tors. theta energy: -105.713 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1492.454317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.454317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.054317 (E_RNA) where: Base-Base interactions energy: -860.060 where: short stacking energy: -349.433 Base-Backbone interact. energy: 0.863 local terms energy: -393.857549 where: bonds (distance) C4'-P energy: -77.756 bonds (distance) P-C4' energy: -73.538 flat angles C4'-P-C4' energy: -82.007 flat angles P-C4'-P energy: -57.297 tors. eta vs tors. theta energy: -103.259 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1431.575767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.575767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.375767 (E_RNA) where: Base-Base interactions energy: -821.172 where: short stacking energy: -340.728 Base-Backbone interact. energy: 2.391 local terms energy: -371.594204 where: bonds (distance) C4'-P energy: -70.058 bonds (distance) P-C4' energy: -73.750 flat angles C4'-P-C4' energy: -83.945 flat angles P-C4'-P energy: -44.063 tors. eta vs tors. theta energy: -99.778 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1346.594038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.594038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.594038 (E_RNA) where: Base-Base interactions energy: -753.108 where: short stacking energy: -318.816 Base-Backbone interact. energy: -0.737 local terms energy: -349.749119 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -67.829 flat angles C4'-P-C4' energy: -79.985 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -86.303 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1317.356998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.356998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.156998 (E_RNA) where: Base-Base interactions energy: -762.767 where: short stacking energy: -305.328 Base-Backbone interact. energy: -1.027 local terms energy: -321.363702 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -75.751 flat angles C4'-P-C4' energy: -66.501 flat angles P-C4'-P energy: -46.101 tors. eta vs tors. theta energy: -79.886 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1292.414022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.414022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.214022 (E_RNA) where: Base-Base interactions energy: -745.789 where: short stacking energy: -306.799 Base-Backbone interact. energy: -3.317 local terms energy: -302.107861 where: bonds (distance) C4'-P energy: -63.908 bonds (distance) P-C4' energy: -64.875 flat angles C4'-P-C4' energy: -66.763 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -70.927 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1247.186428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.186428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.386428 (E_RNA) where: Base-Base interactions energy: -689.383 where: short stacking energy: -280.691 Base-Backbone interact. energy: -0.695 local terms energy: -321.308527 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -70.694 flat angles C4'-P-C4' energy: -70.605 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -77.425 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1232.062794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.062794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.662794 (E_RNA) where: Base-Base interactions energy: -671.562 where: short stacking energy: -263.113 Base-Backbone interact. energy: -0.844 local terms energy: -320.256402 where: bonds (distance) C4'-P energy: -72.931 bonds (distance) P-C4' energy: -66.910 flat angles C4'-P-C4' energy: -61.972 flat angles P-C4'-P energy: -47.162 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1630.728777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.728777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.728777 (E_RNA) where: Base-Base interactions energy: -978.760 where: short stacking energy: -400.505 Base-Backbone interact. energy: -3.478 local terms energy: -405.490172 where: bonds (distance) C4'-P energy: -70.352 bonds (distance) P-C4' energy: -77.094 flat angles C4'-P-C4' energy: -86.591 flat angles P-C4'-P energy: -53.367 tors. eta vs tors. theta energy: -118.087 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1563.202408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.202408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.602408 (E_RNA) where: Base-Base interactions energy: -926.310 where: short stacking energy: -391.107 Base-Backbone interact. energy: 0.385 local terms energy: -399.677851 where: bonds (distance) C4'-P energy: -69.931 bonds (distance) P-C4' energy: -76.259 flat angles C4'-P-C4' energy: -87.560 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -111.107 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1508.890516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.890516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.490516 (E_RNA) where: Base-Base interactions energy: -878.828 where: short stacking energy: -356.949 Base-Backbone interact. energy: -4.122 local terms energy: -386.540571 where: bonds (distance) C4'-P energy: -72.177 bonds (distance) P-C4' energy: -82.765 flat angles C4'-P-C4' energy: -76.639 flat angles P-C4'-P energy: -55.462 tors. eta vs tors. theta energy: -99.497 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1448.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.772393 (E_RNA) where: Base-Base interactions energy: -857.575 where: short stacking energy: -355.379 Base-Backbone interact. energy: -1.919 local terms energy: -349.278136 where: bonds (distance) C4'-P energy: -68.090 bonds (distance) P-C4' energy: -66.742 flat angles C4'-P-C4' energy: -76.473 flat angles P-C4'-P energy: -46.589 tors. eta vs tors. theta energy: -91.384 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1498.585431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.585431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.585431 (E_RNA) where: Base-Base interactions energy: -871.830 where: short stacking energy: -371.816 Base-Backbone interact. energy: -3.563 local terms energy: -380.192304 where: bonds (distance) C4'-P energy: -62.922 bonds (distance) P-C4' energy: -69.740 flat angles C4'-P-C4' energy: -80.083 flat angles P-C4'-P energy: -58.255 tors. eta vs tors. theta energy: -109.192 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1378.419810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.419810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.019810 (E_RNA) where: Base-Base interactions energy: -793.133 where: short stacking energy: -332.375 Base-Backbone interact. energy: -1.262 local terms energy: -344.625438 where: bonds (distance) C4'-P energy: -62.936 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -75.138 flat angles P-C4'-P energy: -59.769 tors. eta vs tors. theta energy: -82.797 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1303.740023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.740023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.740023 (E_RNA) where: Base-Base interactions energy: -727.795 where: short stacking energy: -304.931 Base-Backbone interact. energy: -1.751 local terms energy: -331.194060 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -82.651 flat angles C4'-P-C4' energy: -79.388 flat angles P-C4'-P energy: -46.961 tors. eta vs tors. theta energy: -70.641 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1306.264249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.264249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.864249 (E_RNA) where: Base-Base interactions energy: -757.928 where: short stacking energy: -313.148 Base-Backbone interact. energy: -1.992 local terms energy: -306.944588 where: bonds (distance) C4'-P energy: -59.616 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -75.443 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1233.825394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.825394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.825394 (E_RNA) where: Base-Base interactions energy: -697.752 where: short stacking energy: -286.941 Base-Backbone interact. energy: -1.115 local terms energy: -300.958543 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -69.063 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -80.102 Dist. restrs. and SS energy: -234.000 (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: 265 Temperature: 1.350000 Total energy: -1249.579307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.579307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.379307 (E_RNA) where: Base-Base interactions energy: -712.001 where: short stacking energy: -286.241 Base-Backbone interact. energy: -0.556 local terms energy: -295.822417 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -51.441 tors. eta vs tors. theta energy: -68.028 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1633.969298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.969298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.169298 (E_RNA) where: Base-Base interactions energy: -970.569 where: short stacking energy: -405.871 Base-Backbone interact. energy: -3.688 local terms energy: -414.911387 where: bonds (distance) C4'-P energy: -69.097 bonds (distance) P-C4' energy: -83.262 flat angles C4'-P-C4' energy: -80.494 flat angles P-C4'-P energy: -57.979 tors. eta vs tors. theta energy: -124.080 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1580.104003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.104003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.304003 (E_RNA) where: Base-Base interactions energy: -911.775 where: short stacking energy: -391.821 Base-Backbone interact. energy: -2.100 local terms energy: -421.429051 where: bonds (distance) C4'-P energy: -81.300 bonds (distance) P-C4' energy: -72.486 flat angles C4'-P-C4' energy: -83.610 flat angles P-C4'-P energy: -63.554 tors. eta vs tors. theta energy: -120.480 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1535.714689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.714689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.714689 (E_RNA) where: Base-Base interactions energy: -907.279 where: short stacking energy: -384.502 Base-Backbone interact. energy: -2.956 local terms energy: -382.479805 where: bonds (distance) C4'-P energy: -65.524 bonds (distance) P-C4' energy: -63.368 flat angles C4'-P-C4' energy: -82.886 flat angles P-C4'-P energy: -61.577 tors. eta vs tors. theta energy: -109.125 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1492.785926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.785926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.385926 (E_RNA) where: Base-Base interactions energy: -885.593 where: short stacking energy: -363.397 Base-Backbone interact. energy: -0.829 local terms energy: -366.963903 where: bonds (distance) C4'-P energy: -73.305 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -84.195 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -99.657 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1465.041198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.041198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.441198 (E_RNA) where: Base-Base interactions energy: -836.999 where: short stacking energy: -354.881 Base-Backbone interact. energy: -1.432 local terms energy: -389.009979 where: bonds (distance) C4'-P energy: -75.177 bonds (distance) P-C4' energy: -83.533 flat angles C4'-P-C4' energy: -79.390 flat angles P-C4'-P energy: -49.993 tors. eta vs tors. theta energy: -100.918 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1358.881936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.881936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.681936 (E_RNA) where: Base-Base interactions energy: -772.378 where: short stacking energy: -322.687 Base-Backbone interact. energy: -1.402 local terms energy: -343.901759 where: bonds (distance) C4'-P energy: -69.625 bonds (distance) P-C4' energy: -67.530 flat angles C4'-P-C4' energy: -65.919 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -84.071 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1305.485341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.485341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.885341 (E_RNA) where: Base-Base interactions energy: -734.425 where: short stacking energy: -309.871 Base-Backbone interact. energy: 0.530 local terms energy: -333.990102 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -70.581 flat angles C4'-P-C4' energy: -74.484 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -74.402 Dist. restrs. and SS energy: -237.600 (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: 266 Temperature: 1.250000 Total energy: -1298.228766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.228766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.228766 (E_RNA) where: Base-Base interactions energy: -737.810 where: short stacking energy: -297.202 Base-Backbone interact. energy: 5.871 local terms energy: -323.289932 where: bonds (distance) C4'-P energy: -63.356 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -78.699 flat angles P-C4'-P energy: -52.398 tors. eta vs tors. theta energy: -77.536 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1261.164674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.164674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.564674 (E_RNA) where: Base-Base interactions energy: -704.282 where: short stacking energy: -279.206 Base-Backbone interact. energy: 1.334 local terms energy: -320.616729 where: bonds (distance) C4'-P energy: -60.961 bonds (distance) P-C4' energy: -63.516 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -46.932 tors. eta vs tors. theta energy: -74.757 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1202.029487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1202.029487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.629487 (E_RNA) where: Base-Base interactions energy: -663.557 where: short stacking energy: -269.844 Base-Backbone interact. energy: -0.463 local terms energy: -298.609501 where: bonds (distance) C4'-P energy: -72.659 bonds (distance) P-C4' energy: -62.460 flat angles C4'-P-C4' energy: -61.687 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -60.765 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1620.541953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.541953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.341953 (E_RNA) where: Base-Base interactions energy: -960.825 where: short stacking energy: -397.401 Base-Backbone interact. energy: -2.293 local terms energy: -416.223734 where: bonds (distance) C4'-P energy: -76.317 bonds (distance) P-C4' energy: -71.530 flat angles C4'-P-C4' energy: -91.793 flat angles P-C4'-P energy: -59.075 tors. eta vs tors. theta energy: -117.509 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1561.521309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.521309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.521309 (E_RNA) where: Base-Base interactions energy: -904.467 where: short stacking energy: -374.879 Base-Backbone interact. energy: -5.475 local terms energy: -408.580095 where: bonds (distance) C4'-P energy: -71.504 bonds (distance) P-C4' energy: -84.188 flat angles C4'-P-C4' energy: -87.187 flat angles P-C4'-P energy: -60.274 tors. eta vs tors. theta energy: -105.428 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1535.007544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.007544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.807544 (E_RNA) where: Base-Base interactions energy: -881.016 where: short stacking energy: -375.004 Base-Backbone interact. energy: -1.902 local terms energy: -410.890218 where: bonds (distance) C4'-P energy: -77.605 bonds (distance) P-C4' energy: -72.455 flat angles C4'-P-C4' energy: -89.707 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -111.971 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1489.419830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.419830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.819830 (E_RNA) where: Base-Base interactions energy: -854.785 where: short stacking energy: -364.634 Base-Backbone interact. energy: -0.652 local terms energy: -396.382945 where: bonds (distance) C4'-P energy: -66.980 bonds (distance) P-C4' energy: -82.692 flat angles C4'-P-C4' energy: -87.043 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -104.310 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1479.300931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.300931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.100931 (E_RNA) where: Base-Base interactions energy: -846.511 where: short stacking energy: -347.427 Base-Backbone interact. energy: -0.706 local terms energy: -390.884600 where: bonds (distance) C4'-P energy: -80.806 bonds (distance) P-C4' energy: -73.173 flat angles C4'-P-C4' energy: -72.779 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -111.333 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1333.590718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.590718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.190718 (E_RNA) where: Base-Base interactions energy: -727.412 where: short stacking energy: -302.573 Base-Backbone interact. energy: -1.378 local terms energy: -365.400590 where: bonds (distance) C4'-P energy: -77.937 bonds (distance) P-C4' energy: -72.322 flat angles C4'-P-C4' energy: -77.845 flat angles P-C4'-P energy: -49.774 tors. eta vs tors. theta energy: -87.522 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1348.540122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.540122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.940122 (E_RNA) where: Base-Base interactions energy: -768.940 where: short stacking energy: -326.017 Base-Backbone interact. energy: -1.186 local terms energy: -340.813387 where: bonds (distance) C4'-P energy: -67.890 bonds (distance) P-C4' energy: -71.136 flat angles C4'-P-C4' energy: -78.353 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -78.954 Dist. restrs. and SS energy: -237.600 (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: 267 Temperature: 1.250000 Total energy: -1311.002681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.002681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.602681 (E_RNA) where: Base-Base interactions energy: -740.748 where: short stacking energy: -319.822 Base-Backbone interact. energy: -2.598 local terms energy: -328.256700 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -74.447 flat angles P-C4'-P energy: -44.520 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: -239.400 (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: 267 Temperature: 1.300000 Total energy: -1297.042748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.042748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.842748 (E_RNA) where: Base-Base interactions energy: -743.275 where: short stacking energy: -314.708 Base-Backbone interact. energy: -2.897 local terms energy: -318.670594 where: bonds (distance) C4'-P energy: -57.295 bonds (distance) P-C4' energy: -58.886 flat angles C4'-P-C4' energy: -75.544 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1263.342901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.342901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.942901 (E_RNA) where: Base-Base interactions energy: -688.517 where: short stacking energy: -271.528 Base-Backbone interact. energy: -2.175 local terms energy: -333.250705 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -81.104 flat angles C4'-P-C4' energy: -72.594 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -64.991 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1604.566380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.566380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.366380 (E_RNA) where: Base-Base interactions energy: -925.425 where: short stacking energy: -382.557 Base-Backbone interact. energy: -4.689 local terms energy: -433.252015 where: bonds (distance) C4'-P energy: -88.035 bonds (distance) P-C4' energy: -79.954 flat angles C4'-P-C4' energy: -92.826 flat angles P-C4'-P energy: -56.672 tors. eta vs tors. theta energy: -115.765 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1554.863376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.863376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.663376 (E_RNA) where: Base-Base interactions energy: -900.446 where: short stacking energy: -378.901 Base-Backbone interact. energy: -3.304 local terms energy: -409.913678 where: bonds (distance) C4'-P energy: -79.802 bonds (distance) P-C4' energy: -79.976 flat angles C4'-P-C4' energy: -79.696 flat angles P-C4'-P energy: -60.278 tors. eta vs tors. theta energy: -110.162 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1537.066721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.066721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.066721 (E_RNA) where: Base-Base interactions energy: -894.839 where: short stacking energy: -374.463 Base-Backbone interact. energy: -2.302 local terms energy: -396.925582 where: bonds (distance) C4'-P energy: -66.784 bonds (distance) P-C4' energy: -84.470 flat angles C4'-P-C4' energy: -86.644 flat angles P-C4'-P energy: -52.470 tors. eta vs tors. theta energy: -106.558 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1488.054701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.054701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.054701 (E_RNA) where: Base-Base interactions energy: -860.030 where: short stacking energy: -366.671 Base-Backbone interact. energy: -2.105 local terms energy: -382.920009 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -86.723 flat angles C4'-P-C4' energy: -76.901 flat angles P-C4'-P energy: -55.025 tors. eta vs tors. theta energy: -104.227 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1451.927288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.927288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.527288 (E_RNA) where: Base-Base interactions energy: -828.183 where: short stacking energy: -337.877 Base-Backbone interact. energy: -0.504 local terms energy: -383.840519 where: bonds (distance) C4'-P energy: -72.253 bonds (distance) P-C4' energy: -76.674 flat angles C4'-P-C4' energy: -83.869 flat angles P-C4'-P energy: -50.840 tors. eta vs tors. theta energy: -100.204 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1326.867948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.867948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.067948 (E_RNA) where: Base-Base interactions energy: -762.251 where: short stacking energy: -324.360 Base-Backbone interact. energy: -0.533 local terms energy: -328.284197 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -64.352 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -50.317 tors. eta vs tors. theta energy: -79.532 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1319.963724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.963724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.963724 (E_RNA) where: Base-Base interactions energy: -772.622 where: short stacking energy: -319.005 Base-Backbone interact. energy: -0.078 local terms energy: -313.264518 where: bonds (distance) C4'-P energy: -57.133 bonds (distance) P-C4' energy: -62.312 flat angles C4'-P-C4' energy: -71.781 flat angles P-C4'-P energy: -42.597 tors. eta vs tors. theta energy: -79.442 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1296.781703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.781703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.981703 (E_RNA) where: Base-Base interactions energy: -716.329 where: short stacking energy: -300.684 Base-Backbone interact. energy: -1.851 local terms energy: -333.802377 where: bonds (distance) C4'-P energy: -70.930 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -75.582 flat angles P-C4'-P energy: -51.995 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1264.688546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.688546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.888546 (E_RNA) where: Base-Base interactions energy: -714.552 where: short stacking energy: -298.649 Base-Backbone interact. energy: -0.614 local terms energy: -313.722334 where: bonds (distance) C4'-P energy: -64.300 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -76.183 flat angles P-C4'-P energy: -44.503 tors. eta vs tors. theta energy: -83.657 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1243.315836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.315836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.715836 (E_RNA) where: Base-Base interactions energy: -692.701 where: short stacking energy: -296.145 Base-Backbone interact. energy: -1.679 local terms energy: -311.335872 where: bonds (distance) C4'-P energy: -69.792 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -61.649 flat angles P-C4'-P energy: -47.994 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1601.076932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.076932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.276932 (E_RNA) where: Base-Base interactions energy: -937.858 where: short stacking energy: -385.286 Base-Backbone interact. energy: -0.853 local terms energy: -417.565821 where: bonds (distance) C4'-P energy: -73.170 bonds (distance) P-C4' energy: -80.218 flat angles C4'-P-C4' energy: -85.437 flat angles P-C4'-P energy: -65.796 tors. eta vs tors. theta energy: -112.945 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1555.363017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.363017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.563017 (E_RNA) where: Base-Base interactions energy: -915.312 where: short stacking energy: -388.245 Base-Backbone interact. energy: -2.932 local terms energy: -392.318552 where: bonds (distance) C4'-P energy: -74.882 bonds (distance) P-C4' energy: -77.893 flat angles C4'-P-C4' energy: -75.486 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -109.286 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1522.963320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.963320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.763320 (E_RNA) where: Base-Base interactions energy: -873.567 where: short stacking energy: -363.895 Base-Backbone interact. energy: -2.919 local terms energy: -405.277328 where: bonds (distance) C4'-P energy: -78.081 bonds (distance) P-C4' energy: -82.742 flat angles C4'-P-C4' energy: -81.670 flat angles P-C4'-P energy: -56.290 tors. eta vs tors. theta energy: -106.494 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1483.699655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.699655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.899655 (E_RNA) where: Base-Base interactions energy: -871.873 where: short stacking energy: -357.458 Base-Backbone interact. energy: -1.410 local terms energy: -365.617398 where: bonds (distance) C4'-P energy: -60.236 bonds (distance) P-C4' energy: -71.673 flat angles C4'-P-C4' energy: -90.405 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -98.612 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1446.093494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.093494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.293494 (E_RNA) where: Base-Base interactions energy: -832.821 where: short stacking energy: -336.271 Base-Backbone interact. energy: -2.190 local terms energy: -366.283000 where: bonds (distance) C4'-P energy: -57.959 bonds (distance) P-C4' energy: -68.115 flat angles C4'-P-C4' energy: -78.502 flat angles P-C4'-P energy: -57.158 tors. eta vs tors. theta energy: -104.550 Dist. restrs. and SS energy: -244.800 (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: 269 Temperature: 1.150000 Total energy: -1365.750624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.750624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.950624 (E_RNA) where: Base-Base interactions energy: -779.584 where: short stacking energy: -323.659 Base-Backbone interact. energy: -3.077 local terms energy: -347.289447 where: bonds (distance) C4'-P energy: -59.260 bonds (distance) P-C4' energy: -60.624 flat angles C4'-P-C4' energy: -89.191 flat angles P-C4'-P energy: -45.911 tors. eta vs tors. theta energy: -92.304 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1340.264912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.264912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.864912 (E_RNA) where: Base-Base interactions energy: -763.883 where: short stacking energy: -315.770 Base-Backbone interact. energy: 1.798 local terms energy: -338.780182 where: bonds (distance) C4'-P energy: -69.979 bonds (distance) P-C4' energy: -66.314 flat angles C4'-P-C4' energy: -80.153 flat angles P-C4'-P energy: -42.685 tors. eta vs tors. theta energy: -79.649 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1330.672279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.672279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.672279 (E_RNA) where: Base-Base interactions energy: -768.343 where: short stacking energy: -314.101 Base-Backbone interact. energy: -3.558 local terms energy: -315.771384 where: bonds (distance) C4'-P energy: -52.705 bonds (distance) P-C4' energy: -67.541 flat angles C4'-P-C4' energy: -70.011 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -79.715 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1266.711553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.711553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.511553 (E_RNA) where: Base-Base interactions energy: -702.050 where: short stacking energy: -297.060 Base-Backbone interact. energy: -3.074 local terms energy: -320.387841 where: bonds (distance) C4'-P energy: -59.710 bonds (distance) P-C4' energy: -65.983 flat angles C4'-P-C4' energy: -71.938 flat angles P-C4'-P energy: -48.353 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1219.097375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.097375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.697375 (E_RNA) where: Base-Base interactions energy: -670.357 where: short stacking energy: -260.914 Base-Backbone interact. energy: -0.381 local terms energy: -308.959438 where: bonds (distance) C4'-P energy: -67.370 bonds (distance) P-C4' energy: -64.080 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -41.515 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1600.150542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.150542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.350542 (E_RNA) where: Base-Base interactions energy: -931.099 where: short stacking energy: -386.250 Base-Backbone interact. energy: -4.641 local terms energy: -419.609928 where: bonds (distance) C4'-P energy: -83.126 bonds (distance) P-C4' energy: -71.613 flat angles C4'-P-C4' energy: -87.229 flat angles P-C4'-P energy: -62.321 tors. eta vs tors. theta energy: -115.320 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1560.046303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.046303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.046303 (E_RNA) where: Base-Base interactions energy: -903.902 where: short stacking energy: -375.406 Base-Backbone interact. energy: -1.824 local terms energy: -411.320390 where: bonds (distance) C4'-P energy: -73.554 bonds (distance) P-C4' energy: -80.063 flat angles C4'-P-C4' energy: -84.400 flat angles P-C4'-P energy: -58.774 tors. eta vs tors. theta energy: -114.529 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1533.639892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.639892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.639892 (E_RNA) where: Base-Base interactions energy: -879.773 where: short stacking energy: -376.354 Base-Backbone interact. energy: -2.128 local terms energy: -408.738364 where: bonds (distance) C4'-P energy: -77.490 bonds (distance) P-C4' energy: -83.449 flat angles C4'-P-C4' energy: -85.893 flat angles P-C4'-P energy: -55.967 tors. eta vs tors. theta energy: -105.939 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1515.669019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.669019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.269019 (E_RNA) where: Base-Base interactions energy: -866.817 where: short stacking energy: -375.568 Base-Backbone interact. energy: -3.110 local terms energy: -406.341357 where: bonds (distance) C4'-P energy: -76.149 bonds (distance) P-C4' energy: -72.132 flat angles C4'-P-C4' energy: -89.071 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -109.143 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1461.784755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.784755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.384755 (E_RNA) where: Base-Base interactions energy: -848.744 where: short stacking energy: -360.812 Base-Backbone interact. energy: -0.447 local terms energy: -373.193170 where: bonds (distance) C4'-P energy: -60.820 bonds (distance) P-C4' energy: -76.146 flat angles C4'-P-C4' energy: -73.413 flat angles P-C4'-P energy: -53.672 tors. eta vs tors. theta energy: -109.141 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1378.421095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.421095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.021095 (E_RNA) where: Base-Base interactions energy: -790.569 where: short stacking energy: -335.291 Base-Backbone interact. energy: -3.737 local terms energy: -344.715812 where: bonds (distance) C4'-P energy: -70.341 bonds (distance) P-C4' energy: -61.856 flat angles C4'-P-C4' energy: -69.704 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -101.010 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1355.018407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.018407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.218407 (E_RNA) where: Base-Base interactions energy: -741.910 where: short stacking energy: -319.786 Base-Backbone interact. energy: -3.545 local terms energy: -373.763444 where: bonds (distance) C4'-P energy: -69.567 bonds (distance) P-C4' energy: -80.981 flat angles C4'-P-C4' energy: -85.315 flat angles P-C4'-P energy: -51.135 tors. eta vs tors. theta energy: -86.766 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1322.349944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.349944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.749944 (E_RNA) where: Base-Base interactions energy: -754.716 where: short stacking energy: -306.511 Base-Backbone interact. energy: -2.502 local terms energy: -327.531990 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -61.489 flat angles C4'-P-C4' energy: -79.018 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -77.999 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1263.545878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.545878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.345878 (E_RNA) where: Base-Base interactions energy: -693.277 where: short stacking energy: -280.695 Base-Backbone interact. energy: -4.044 local terms energy: -325.024525 where: bonds (distance) C4'-P energy: -60.019 bonds (distance) P-C4' energy: -76.738 flat angles C4'-P-C4' energy: -72.878 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -75.110 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1199.089699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.089699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.689699 (E_RNA) where: Base-Base interactions energy: -679.402 where: short stacking energy: -282.552 Base-Backbone interact. energy: 1.296 local terms energy: -281.584120 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1615.983918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.983918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.783918 (E_RNA) where: Base-Base interactions energy: -949.242 where: short stacking energy: -404.321 Base-Backbone interact. energy: -2.971 local terms energy: -422.570907 where: bonds (distance) C4'-P energy: -77.445 bonds (distance) P-C4' energy: -79.333 flat angles C4'-P-C4' energy: -87.999 flat angles P-C4'-P energy: -54.484 tors. eta vs tors. theta energy: -123.310 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1564.070441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.070441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.870441 (E_RNA) where: Base-Base interactions energy: -913.512 where: short stacking energy: -375.012 Base-Backbone interact. energy: -3.263 local terms energy: -406.095202 where: bonds (distance) C4'-P energy: -77.600 bonds (distance) P-C4' energy: -72.780 flat angles C4'-P-C4' energy: -86.467 flat angles P-C4'-P energy: -62.579 tors. eta vs tors. theta energy: -106.669 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1516.266746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.266746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.866746 (E_RNA) where: Base-Base interactions energy: -894.338 where: short stacking energy: -385.460 Base-Backbone interact. energy: 0.808 local terms energy: -383.336543 where: bonds (distance) C4'-P energy: -74.363 bonds (distance) P-C4' energy: -60.130 flat angles C4'-P-C4' energy: -75.670 flat angles P-C4'-P energy: -61.430 tors. eta vs tors. theta energy: -111.744 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1494.923846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.923846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.523846 (E_RNA) where: Base-Base interactions energy: -856.757 where: short stacking energy: -357.683 Base-Backbone interact. energy: -2.861 local terms energy: -395.905373 where: bonds (distance) C4'-P energy: -70.730 bonds (distance) P-C4' energy: -77.988 flat angles C4'-P-C4' energy: -73.226 flat angles P-C4'-P energy: -62.278 tors. eta vs tors. theta energy: -111.683 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1481.823463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.823463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.823463 (E_RNA) where: Base-Base interactions energy: -858.618 where: short stacking energy: -360.672 Base-Backbone interact. energy: -2.527 local terms energy: -377.677901 where: bonds (distance) C4'-P energy: -59.940 bonds (distance) P-C4' energy: -74.991 flat angles C4'-P-C4' energy: -80.476 flat angles P-C4'-P energy: -60.306 tors. eta vs tors. theta energy: -101.965 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1386.009460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.009460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.009460 (E_RNA) where: Base-Base interactions energy: -785.365 where: short stacking energy: -330.080 Base-Backbone interact. energy: -2.483 local terms energy: -364.161230 where: bonds (distance) C4'-P energy: -73.898 bonds (distance) P-C4' energy: -63.752 flat angles C4'-P-C4' energy: -83.895 flat angles P-C4'-P energy: -50.716 tors. eta vs tors. theta energy: -91.900 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1331.186189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.186189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.786189 (E_RNA) where: Base-Base interactions energy: -774.447 where: short stacking energy: -323.389 Base-Backbone interact. energy: -1.059 local terms energy: -316.280750 where: bonds (distance) C4'-P energy: -62.599 bonds (distance) P-C4' energy: -57.537 flat angles C4'-P-C4' energy: -71.840 flat angles P-C4'-P energy: -42.021 tors. eta vs tors. theta energy: -82.284 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1301.698173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.698173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.698173 (E_RNA) where: Base-Base interactions energy: -729.766 where: short stacking energy: -302.123 Base-Backbone interact. energy: -2.610 local terms energy: -326.321603 where: bonds (distance) C4'-P energy: -59.262 bonds (distance) P-C4' energy: -60.173 flat angles C4'-P-C4' energy: -81.823 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -81.479 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1314.529807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.529807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.129807 (E_RNA) where: Base-Base interactions energy: -753.148 where: short stacking energy: -317.163 Base-Backbone interact. energy: 4.231 local terms energy: -326.213154 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -71.081 flat angles C4'-P-C4' energy: -83.694 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -85.232 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1238.731508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.731508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.731508 (E_RNA) where: Base-Base interactions energy: -699.721 where: short stacking energy: -296.135 Base-Backbone interact. energy: -1.219 local terms energy: -294.791661 where: bonds (distance) C4'-P energy: -66.442 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -65.802 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -75.233 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1599.493350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.493350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.693350 (E_RNA) where: Base-Base interactions energy: -934.577 where: short stacking energy: -408.098 Base-Backbone interact. energy: -2.913 local terms energy: -417.203094 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -72.337 flat angles C4'-P-C4' energy: -80.921 flat angles P-C4'-P energy: -71.877 tors. eta vs tors. theta energy: -119.446 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1553.645885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.645885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.445885 (E_RNA) where: Base-Base interactions energy: -918.416 where: short stacking energy: -381.858 Base-Backbone interact. energy: -5.400 local terms energy: -388.629264 where: bonds (distance) C4'-P energy: -64.664 bonds (distance) P-C4' energy: -74.460 flat angles C4'-P-C4' energy: -83.973 flat angles P-C4'-P energy: -58.399 tors. eta vs tors. theta energy: -107.133 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1515.540436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.540436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.740436 (E_RNA) where: Base-Base interactions energy: -890.913 where: short stacking energy: -394.411 Base-Backbone interact. energy: -0.399 local terms energy: -379.428240 where: bonds (distance) C4'-P energy: -73.114 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -84.345 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -105.907 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1512.863571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.863571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.663571 (E_RNA) where: Base-Base interactions energy: -876.286 where: short stacking energy: -371.820 Base-Backbone interact. energy: -1.116 local terms energy: -394.261113 where: bonds (distance) C4'-P energy: -69.002 bonds (distance) P-C4' energy: -75.613 flat angles C4'-P-C4' energy: -79.760 flat angles P-C4'-P energy: -53.438 tors. eta vs tors. theta energy: -116.448 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1484.083721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.083721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.083721 (E_RNA) where: Base-Base interactions energy: -860.502 where: short stacking energy: -371.104 Base-Backbone interact. energy: -1.879 local terms energy: -378.702677 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -84.444 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -100.499 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1387.745292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.745292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.945292 (E_RNA) where: Base-Base interactions energy: -806.186 where: short stacking energy: -346.157 Base-Backbone interact. energy: -1.437 local terms energy: -344.322459 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -61.902 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -53.973 tors. eta vs tors. theta energy: -94.149 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1317.753301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.753301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.953301 (E_RNA) where: Base-Base interactions energy: -735.287 where: short stacking energy: -296.118 Base-Backbone interact. energy: -2.460 local terms energy: -344.206394 where: bonds (distance) C4'-P energy: -58.084 bonds (distance) P-C4' energy: -75.348 flat angles C4'-P-C4' energy: -75.296 flat angles P-C4'-P energy: -48.361 tors. eta vs tors. theta energy: -87.118 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1289.335744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.335744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.535744 (E_RNA) where: Base-Base interactions energy: -719.726 where: short stacking energy: -287.559 Base-Backbone interact. energy: 1.758 local terms energy: -326.568473 where: bonds (distance) C4'-P energy: -59.059 bonds (distance) P-C4' energy: -74.015 flat angles C4'-P-C4' energy: -68.909 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -81.990 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1296.030862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.030862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.430862 (E_RNA) where: Base-Base interactions energy: -720.295 where: short stacking energy: -292.143 Base-Backbone interact. energy: -1.405 local terms energy: -336.731659 where: bonds (distance) C4'-P energy: -79.279 bonds (distance) P-C4' energy: -66.708 flat angles C4'-P-C4' energy: -68.230 flat angles P-C4'-P energy: -46.169 tors. eta vs tors. theta energy: -76.346 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1268.567696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.567696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.367696 (E_RNA) where: Base-Base interactions energy: -727.991 where: short stacking energy: -308.030 Base-Backbone interact. energy: -5.352 local terms energy: -303.025146 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -60.875 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -81.939 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1593.848753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.848753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.048753 (E_RNA) where: Base-Base interactions energy: -921.685 where: short stacking energy: -409.294 Base-Backbone interact. energy: -3.679 local terms energy: -423.684062 where: bonds (distance) C4'-P energy: -78.376 bonds (distance) P-C4' energy: -71.035 flat angles C4'-P-C4' energy: -90.177 flat angles P-C4'-P energy: -66.737 tors. eta vs tors. theta energy: -117.359 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1567.715011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.715011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.315011 (E_RNA) where: Base-Base interactions energy: -908.071 where: short stacking energy: -387.333 Base-Backbone interact. energy: -2.757 local terms energy: -417.486797 where: bonds (distance) C4'-P energy: -72.097 bonds (distance) P-C4' energy: -86.510 flat angles C4'-P-C4' energy: -88.634 flat angles P-C4'-P energy: -55.422 tors. eta vs tors. theta energy: -114.823 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1513.078810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.078810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.678810 (E_RNA) where: Base-Base interactions energy: -880.934 where: short stacking energy: -372.386 Base-Backbone interact. energy: -1.915 local terms energy: -390.829873 where: bonds (distance) C4'-P energy: -77.066 bonds (distance) P-C4' energy: -74.099 flat angles C4'-P-C4' energy: -83.101 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -111.336 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1477.591436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.591436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.391436 (E_RNA) where: Base-Base interactions energy: -852.473 where: short stacking energy: -347.780 Base-Backbone interact. energy: -0.811 local terms energy: -383.107132 where: bonds (distance) C4'-P energy: -74.951 bonds (distance) P-C4' energy: -79.710 flat angles C4'-P-C4' energy: -83.258 flat angles P-C4'-P energy: -47.741 tors. eta vs tors. theta energy: -97.447 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1476.138030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.138030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.338030 (E_RNA) where: Base-Base interactions energy: -828.681 where: short stacking energy: -353.580 Base-Backbone interact. energy: -3.218 local terms energy: -399.438528 where: bonds (distance) C4'-P energy: -70.663 bonds (distance) P-C4' energy: -72.662 flat angles C4'-P-C4' energy: -89.652 flat angles P-C4'-P energy: -56.363 tors. eta vs tors. theta energy: -110.099 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1363.291668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.291668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.091668 (E_RNA) where: Base-Base interactions energy: -762.043 where: short stacking energy: -317.365 Base-Backbone interact. energy: -3.277 local terms energy: -356.771693 where: bonds (distance) C4'-P energy: -73.086 bonds (distance) P-C4' energy: -68.707 flat angles C4'-P-C4' energy: -77.018 flat angles P-C4'-P energy: -56.639 tors. eta vs tors. theta energy: -81.322 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1305.440299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.440299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.040299 (E_RNA) where: Base-Base interactions energy: -737.988 where: short stacking energy: -320.195 Base-Backbone interact. energy: -1.888 local terms energy: -326.164666 where: bonds (distance) C4'-P energy: -56.800 bonds (distance) P-C4' energy: -63.726 flat angles C4'-P-C4' energy: -73.256 flat angles P-C4'-P energy: -46.195 tors. eta vs tors. theta energy: -86.188 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1292.364052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.364052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.964052 (E_RNA) where: Base-Base interactions energy: -757.313 where: short stacking energy: -307.919 Base-Backbone interact. energy: 0.582 local terms energy: -296.232223 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -77.180 flat angles P-C4'-P energy: -43.535 tors. eta vs tors. theta energy: -77.180 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1286.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.033793 (E_RNA) where: Base-Base interactions energy: -735.006 where: short stacking energy: -292.206 Base-Backbone interact. energy: -2.348 local terms energy: -316.679394 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -71.016 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -38.023 tors. eta vs tors. theta energy: -84.442 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1269.226672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.426672 (E_RNA) where: Base-Base interactions energy: -724.971 where: short stacking energy: -276.647 Base-Backbone interact. energy: -3.313 local terms energy: -305.143224 where: bonds (distance) C4'-P energy: -59.299 bonds (distance) P-C4' energy: -67.736 flat angles C4'-P-C4' energy: -74.928 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -72.932 Dist. restrs. and SS energy: -235.800 (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: 274 Temperature: 0.900000 Total energy: -1618.188278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.188278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.788278 (E_RNA) where: Base-Base interactions energy: -934.902 where: short stacking energy: -395.387 Base-Backbone interact. energy: -3.069 local terms energy: -440.817969 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -80.269 flat angles C4'-P-C4' energy: -93.766 flat angles P-C4'-P energy: -68.051 tors. eta vs tors. theta energy: -128.595 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1572.360704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.360704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.560704 (E_RNA) where: Base-Base interactions energy: -903.472 where: short stacking energy: -385.084 Base-Backbone interact. energy: -5.236 local terms energy: -418.853059 where: bonds (distance) C4'-P energy: -78.000 bonds (distance) P-C4' energy: -76.750 flat angles C4'-P-C4' energy: -84.702 flat angles P-C4'-P energy: -65.164 tors. eta vs tors. theta energy: -114.237 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1528.275546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.275546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.275546 (E_RNA) where: Base-Base interactions energy: -876.785 where: short stacking energy: -378.984 Base-Backbone interact. energy: -3.610 local terms energy: -404.880339 where: bonds (distance) C4'-P energy: -69.560 bonds (distance) P-C4' energy: -76.605 flat angles C4'-P-C4' energy: -95.860 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -112.304 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1495.418161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.418161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.418161 (E_RNA) where: Base-Base interactions energy: -874.116 where: short stacking energy: -362.810 Base-Backbone interact. energy: -3.839 local terms energy: -374.462880 where: bonds (distance) C4'-P energy: -71.152 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -81.588 flat angles P-C4'-P energy: -58.381 tors. eta vs tors. theta energy: -102.693 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1400.650735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.650735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.850735 (E_RNA) where: Base-Base interactions energy: -791.690 where: short stacking energy: -336.010 Base-Backbone interact. energy: -2.375 local terms energy: -370.785628 where: bonds (distance) C4'-P energy: -74.836 bonds (distance) P-C4' energy: -73.547 flat angles C4'-P-C4' energy: -77.635 flat angles P-C4'-P energy: -47.467 tors. eta vs tors. theta energy: -97.300 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1422.911112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.911112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.311112 (E_RNA) where: Base-Base interactions energy: -816.616 where: short stacking energy: -347.690 Base-Backbone interact. energy: 1.102 local terms energy: -369.796613 where: bonds (distance) C4'-P energy: -75.968 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -78.869 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -93.063 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1333.947699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.947699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.747699 (E_RNA) where: Base-Base interactions energy: -769.820 where: short stacking energy: -317.590 Base-Backbone interact. energy: 0.676 local terms energy: -323.603419 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -74.947 flat angles P-C4'-P energy: -52.584 tors. eta vs tors. theta energy: -76.677 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1285.864808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.864808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.264808 (E_RNA) where: Base-Base interactions energy: -728.390 where: short stacking energy: -309.840 Base-Backbone interact. energy: 0.064 local terms energy: -319.938921 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -67.501 flat angles C4'-P-C4' energy: -64.787 flat angles P-C4'-P energy: -47.735 tors. eta vs tors. theta energy: -83.042 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1301.663627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.663627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.063627 (E_RNA) where: Base-Base interactions energy: -742.817 where: short stacking energy: -315.596 Base-Backbone interact. energy: -0.797 local terms energy: -320.450431 where: bonds (distance) C4'-P energy: -67.421 bonds (distance) P-C4' energy: -65.370 flat angles C4'-P-C4' energy: -62.889 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1251.039542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.039542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.839542 (E_RNA) where: Base-Base interactions energy: -715.879 where: short stacking energy: -292.420 Base-Backbone interact. energy: 0.059 local terms energy: -294.018916 where: bonds (distance) C4'-P energy: -61.680 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -60.526 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1596.177792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.177792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.377792 (E_RNA) where: Base-Base interactions energy: -943.335 where: short stacking energy: -405.399 Base-Backbone interact. energy: -2.587 local terms energy: -414.455164 where: bonds (distance) C4'-P energy: -73.033 bonds (distance) P-C4' energy: -81.871 flat angles C4'-P-C4' energy: -80.164 flat angles P-C4'-P energy: -64.924 tors. eta vs tors. theta energy: -114.464 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1577.230659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.230659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.430659 (E_RNA) where: Base-Base interactions energy: -923.732 where: short stacking energy: -383.574 Base-Backbone interact. energy: -0.818 local terms energy: -407.880413 where: bonds (distance) C4'-P energy: -78.064 bonds (distance) P-C4' energy: -70.399 flat angles C4'-P-C4' energy: -90.800 flat angles P-C4'-P energy: -56.261 tors. eta vs tors. theta energy: -112.356 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1510.097456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.097456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.097456 (E_RNA) where: Base-Base interactions energy: -871.969 where: short stacking energy: -369.009 Base-Backbone interact. energy: -3.510 local terms energy: -391.618341 where: bonds (distance) C4'-P energy: -75.421 bonds (distance) P-C4' energy: -70.204 flat angles C4'-P-C4' energy: -80.721 flat angles P-C4'-P energy: -57.238 tors. eta vs tors. theta energy: -108.034 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1498.397616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.397616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.597616 (E_RNA) where: Base-Base interactions energy: -862.939 where: short stacking energy: -362.003 Base-Backbone interact. energy: -3.099 local terms energy: -387.560095 where: bonds (distance) C4'-P energy: -64.333 bonds (distance) P-C4' energy: -73.556 flat angles C4'-P-C4' energy: -75.061 flat angles P-C4'-P energy: -59.889 tors. eta vs tors. theta energy: -114.721 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1420.675558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.675558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.675558 (E_RNA) where: Base-Base interactions energy: -812.808 where: short stacking energy: -341.480 Base-Backbone interact. energy: -0.776 local terms energy: -364.091587 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -82.313 flat angles C4'-P-C4' energy: -76.827 flat angles P-C4'-P energy: -56.658 tors. eta vs tors. theta energy: -84.662 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1426.843999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.843999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.043999 (E_RNA) where: Base-Base interactions energy: -822.637 where: short stacking energy: -326.384 Base-Backbone interact. energy: -0.419 local terms energy: -358.988251 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -80.117 flat angles C4'-P-C4' energy: -81.379 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -91.053 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1341.438149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.438149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.038149 (E_RNA) where: Base-Base interactions energy: -783.763 where: short stacking energy: -340.162 Base-Backbone interact. energy: -0.525 local terms energy: -317.749910 where: bonds (distance) C4'-P energy: -75.029 bonds (distance) P-C4' energy: -60.022 flat angles C4'-P-C4' energy: -68.027 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1316.580033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.580033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.780033 (E_RNA) where: Base-Base interactions energy: -749.409 where: short stacking energy: -295.322 Base-Backbone interact. energy: 0.897 local terms energy: -332.267496 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -69.620 flat angles C4'-P-C4' energy: -71.593 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -86.472 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1243.642857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.642857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.042857 (E_RNA) where: Base-Base interactions energy: -694.521 where: short stacking energy: -289.560 Base-Backbone interact. energy: 0.985 local terms energy: -312.506552 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -73.361 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -75.676 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1224.221000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.221000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.821000 (E_RNA) where: Base-Base interactions energy: -705.952 where: short stacking energy: -272.373 Base-Backbone interact. energy: -1.354 local terms energy: -277.515079 where: bonds (distance) C4'-P energy: -58.030 bonds (distance) P-C4' energy: -58.887 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1597.859094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.859094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.659094 (E_RNA) where: Base-Base interactions energy: -945.498 where: short stacking energy: -397.733 Base-Backbone interact. energy: -4.771 local terms energy: -406.390861 where: bonds (distance) C4'-P energy: -78.230 bonds (distance) P-C4' energy: -80.229 flat angles C4'-P-C4' energy: -78.844 flat angles P-C4'-P energy: -56.900 tors. eta vs tors. theta energy: -112.188 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1600.458725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.458725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.458725 (E_RNA) where: Base-Base interactions energy: -938.263 where: short stacking energy: -395.177 Base-Backbone interact. energy: -4.770 local terms energy: -414.426140 where: bonds (distance) C4'-P energy: -70.199 bonds (distance) P-C4' energy: -81.677 flat angles C4'-P-C4' energy: -87.250 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -116.483 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1518.056110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.056110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.456110 (E_RNA) where: Base-Base interactions energy: -906.006 where: short stacking energy: -378.419 Base-Backbone interact. energy: 4.392 local terms energy: -378.842355 where: bonds (distance) C4'-P energy: -56.804 bonds (distance) P-C4' energy: -75.932 flat angles C4'-P-C4' energy: -80.155 flat angles P-C4'-P energy: -52.698 tors. eta vs tors. theta energy: -113.253 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1470.421441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.421441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.221441 (E_RNA) where: Base-Base interactions energy: -862.547 where: short stacking energy: -373.084 Base-Backbone interact. energy: -1.712 local terms energy: -364.962860 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -64.218 flat angles C4'-P-C4' energy: -84.064 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -109.589 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1423.544918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.544918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.344918 (E_RNA) where: Base-Base interactions energy: -809.408 where: short stacking energy: -351.023 Base-Backbone interact. energy: -2.441 local terms energy: -370.496108 where: bonds (distance) C4'-P energy: -73.383 bonds (distance) P-C4' energy: -62.585 flat angles C4'-P-C4' energy: -73.385 flat angles P-C4'-P energy: -59.900 tors. eta vs tors. theta energy: -101.243 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1427.044691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.044691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.444691 (E_RNA) where: Base-Base interactions energy: -825.001 where: short stacking energy: -329.490 Base-Backbone interact. energy: 1.266 local terms energy: -365.710056 where: bonds (distance) C4'-P energy: -77.696 bonds (distance) P-C4' energy: -73.220 flat angles C4'-P-C4' energy: -72.499 flat angles P-C4'-P energy: -42.187 tors. eta vs tors. theta energy: -100.108 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1318.496531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.496531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.096531 (E_RNA) where: Base-Base interactions energy: -747.032 where: short stacking energy: -304.693 Base-Backbone interact. energy: -1.074 local terms energy: -330.990406 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -68.109 flat angles C4'-P-C4' energy: -76.749 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -86.744 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1291.418563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.418563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.818563 (E_RNA) where: Base-Base interactions energy: -734.716 where: short stacking energy: -306.295 Base-Backbone interact. energy: -1.917 local terms energy: -317.185734 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -58.376 flat angles C4'-P-C4' energy: -73.183 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -91.657 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1235.099056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.099056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.699056 (E_RNA) where: Base-Base interactions energy: -691.403 where: short stacking energy: -274.917 Base-Backbone interact. energy: 2.385 local terms energy: -306.680933 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -72.665 flat angles C4'-P-C4' energy: -67.384 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -64.141 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1230.846810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.846810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.446810 (E_RNA) where: Base-Base interactions energy: -705.679 where: short stacking energy: -286.367 Base-Backbone interact. energy: -0.410 local terms energy: -294.357621 where: bonds (distance) C4'-P energy: -50.338 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -67.791 flat angles P-C4'-P energy: -46.762 tors. eta vs tors. theta energy: -74.368 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1569.329036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.329036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.529036 (E_RNA) where: Base-Base interactions energy: -935.288 where: short stacking energy: -394.504 Base-Backbone interact. energy: -1.952 local terms energy: -387.289060 where: bonds (distance) C4'-P energy: -65.645 bonds (distance) P-C4' energy: -82.027 flat angles C4'-P-C4' energy: -79.942 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -111.802 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1584.780549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.780549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.980549 (E_RNA) where: Base-Base interactions energy: -937.957 where: short stacking energy: -394.498 Base-Backbone interact. energy: -4.987 local terms energy: -397.036190 where: bonds (distance) C4'-P energy: -69.585 bonds (distance) P-C4' energy: -78.216 flat angles C4'-P-C4' energy: -90.508 flat angles P-C4'-P energy: -53.129 tors. eta vs tors. theta energy: -105.599 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1506.361852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.361852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.561852 (E_RNA) where: Base-Base interactions energy: -879.451 where: short stacking energy: -366.052 Base-Backbone interact. energy: -2.632 local terms energy: -379.478664 where: bonds (distance) C4'-P energy: -66.815 bonds (distance) P-C4' energy: -77.621 flat angles C4'-P-C4' energy: -78.230 flat angles P-C4'-P energy: -59.045 tors. eta vs tors. theta energy: -97.767 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1492.413302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.413302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.413302 (E_RNA) where: Base-Base interactions energy: -866.517 where: short stacking energy: -356.455 Base-Backbone interact. energy: -1.918 local terms energy: -380.978335 where: bonds (distance) C4'-P energy: -69.809 bonds (distance) P-C4' energy: -80.325 flat angles C4'-P-C4' energy: -79.924 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -98.154 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1407.900561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.900561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1166.700561 (E_RNA) where: Base-Base interactions energy: -808.464 where: short stacking energy: -354.331 Base-Backbone interact. energy: -0.632 local terms energy: -357.605245 where: bonds (distance) C4'-P energy: -57.386 bonds (distance) P-C4' energy: -66.128 flat angles C4'-P-C4' energy: -85.373 flat angles P-C4'-P energy: -51.950 tors. eta vs tors. theta energy: -96.768 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1430.332351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.332351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.932351 (E_RNA) where: Base-Base interactions energy: -826.372 where: short stacking energy: -339.226 Base-Backbone interact. energy: -1.301 local terms energy: -363.259358 where: bonds (distance) C4'-P energy: -67.270 bonds (distance) P-C4' energy: -81.869 flat angles C4'-P-C4' energy: -63.790 flat angles P-C4'-P energy: -49.327 tors. eta vs tors. theta energy: -101.004 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1365.483749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.483749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.683749 (E_RNA) where: Base-Base interactions energy: -774.497 where: short stacking energy: -319.852 Base-Backbone interact. energy: -1.516 local terms energy: -353.671142 where: bonds (distance) C4'-P energy: -70.894 bonds (distance) P-C4' energy: -62.445 flat angles C4'-P-C4' energy: -70.664 flat angles P-C4'-P energy: -50.728 tors. eta vs tors. theta energy: -98.940 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1297.265712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.265712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.065712 (E_RNA) where: Base-Base interactions energy: -730.056 where: short stacking energy: -296.208 Base-Backbone interact. energy: -1.040 local terms energy: -324.969449 where: bonds (distance) C4'-P energy: -63.485 bonds (distance) P-C4' energy: -61.700 flat angles C4'-P-C4' energy: -81.508 flat angles P-C4'-P energy: -43.230 tors. eta vs tors. theta energy: -75.046 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1281.177101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.177101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.577101 (E_RNA) where: Base-Base interactions energy: -715.110 where: short stacking energy: -284.482 Base-Backbone interact. energy: 0.564 local terms energy: -329.031358 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -74.102 flat angles C4'-P-C4' energy: -81.840 flat angles P-C4'-P energy: -42.553 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1253.010955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.010955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.010955 (E_RNA) where: Base-Base interactions energy: -704.091 where: short stacking energy: -290.558 Base-Backbone interact. energy: -1.122 local terms energy: -313.797967 where: bonds (distance) C4'-P energy: -61.242 bonds (distance) P-C4' energy: -65.321 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -81.499 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1588.051968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.051968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.051968 (E_RNA) where: Base-Base interactions energy: -914.112 where: short stacking energy: -388.298 Base-Backbone interact. energy: -3.971 local terms energy: -426.968637 where: bonds (distance) C4'-P energy: -88.125 bonds (distance) P-C4' energy: -80.909 flat angles C4'-P-C4' energy: -83.820 flat angles P-C4'-P energy: -58.683 tors. eta vs tors. theta energy: -115.431 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1595.108804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.108804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.708804 (E_RNA) where: Base-Base interactions energy: -939.809 where: short stacking energy: -395.907 Base-Backbone interact. energy: -2.525 local terms energy: -413.374848 where: bonds (distance) C4'-P energy: -72.990 bonds (distance) P-C4' energy: -67.249 flat angles C4'-P-C4' energy: -90.883 flat angles P-C4'-P energy: -67.638 tors. eta vs tors. theta energy: -114.615 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1514.507725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.507725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.307725 (E_RNA) where: Base-Base interactions energy: -883.486 where: short stacking energy: -363.227 Base-Backbone interact. energy: -2.520 local terms energy: -387.302140 where: bonds (distance) C4'-P energy: -77.674 bonds (distance) P-C4' energy: -84.836 flat angles C4'-P-C4' energy: -77.807 flat angles P-C4'-P energy: -46.673 tors. eta vs tors. theta energy: -100.312 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1484.403657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.403657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.603657 (E_RNA) where: Base-Base interactions energy: -863.189 where: short stacking energy: -371.940 Base-Backbone interact. energy: -2.285 local terms energy: -374.130039 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -72.785 flat angles C4'-P-C4' energy: -83.642 flat angles P-C4'-P energy: -46.240 tors. eta vs tors. theta energy: -108.561 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1421.037965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.037965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.237965 (E_RNA) where: Base-Base interactions energy: -812.305 where: short stacking energy: -329.652 Base-Backbone interact. energy: -1.934 local terms energy: -370.999384 where: bonds (distance) C4'-P energy: -66.667 bonds (distance) P-C4' energy: -87.163 flat angles C4'-P-C4' energy: -74.645 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -100.532 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1449.868938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.868938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.868938 (E_RNA) where: Base-Base interactions energy: -818.864 where: short stacking energy: -344.154 Base-Backbone interact. energy: -0.999 local terms energy: -387.005675 where: bonds (distance) C4'-P energy: -79.051 bonds (distance) P-C4' energy: -78.011 flat angles C4'-P-C4' energy: -81.695 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -104.660 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1344.197767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.197767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.197767 (E_RNA) where: Base-Base interactions energy: -756.419 where: short stacking energy: -331.515 Base-Backbone interact. energy: -0.688 local terms energy: -344.091092 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -64.264 flat angles C4'-P-C4' energy: -71.868 flat angles P-C4'-P energy: -60.287 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1282.244186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.244186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.844186 (E_RNA) where: Base-Base interactions energy: -710.418 where: short stacking energy: -281.491 Base-Backbone interact. energy: -3.141 local terms energy: -329.285297 where: bonds (distance) C4'-P energy: -70.137 bonds (distance) P-C4' energy: -73.371 flat angles C4'-P-C4' energy: -66.808 flat angles P-C4'-P energy: -42.250 tors. eta vs tors. theta energy: -76.719 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1274.960018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.960018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.760018 (E_RNA) where: Base-Base interactions energy: -731.082 where: short stacking energy: -292.007 Base-Backbone interact. energy: -1.478 local terms energy: -301.199512 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -65.971 flat angles C4'-P-C4' energy: -67.655 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -88.051 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1239.266310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.266310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.666310 (E_RNA) where: Base-Base interactions energy: -692.423 where: short stacking energy: -283.177 Base-Backbone interact. energy: -2.259 local terms energy: -306.984183 where: bonds (distance) C4'-P energy: -61.217 bonds (distance) P-C4' energy: -63.576 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -42.991 tors. eta vs tors. theta energy: -72.556 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1599.271325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.271325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.071325 (E_RNA) where: Base-Base interactions energy: -930.176 where: short stacking energy: -394.669 Base-Backbone interact. energy: -3.482 local terms energy: -424.413818 where: bonds (distance) C4'-P energy: -79.591 bonds (distance) P-C4' energy: -73.505 flat angles C4'-P-C4' energy: -88.932 flat angles P-C4'-P energy: -62.718 tors. eta vs tors. theta energy: -119.668 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1590.202519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.202519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.402519 (E_RNA) where: Base-Base interactions energy: -938.603 where: short stacking energy: -410.392 Base-Backbone interact. energy: -1.623 local terms energy: -405.176153 where: bonds (distance) C4'-P energy: -78.246 bonds (distance) P-C4' energy: -66.286 flat angles C4'-P-C4' energy: -86.116 flat angles P-C4'-P energy: -56.032 tors. eta vs tors. theta energy: -118.496 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1505.586367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.586367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.586367 (E_RNA) where: Base-Base interactions energy: -855.900 where: short stacking energy: -364.521 Base-Backbone interact. energy: -3.167 local terms energy: -403.520113 where: bonds (distance) C4'-P energy: -76.919 bonds (distance) P-C4' energy: -79.231 flat angles C4'-P-C4' energy: -82.586 flat angles P-C4'-P energy: -57.353 tors. eta vs tors. theta energy: -107.432 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1486.200462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.200462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.000462 (E_RNA) where: Base-Base interactions energy: -861.155 where: short stacking energy: -364.453 Base-Backbone interact. energy: -1.400 local terms energy: -382.444854 where: bonds (distance) C4'-P energy: -73.716 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -82.381 flat angles P-C4'-P energy: -55.020 tors. eta vs tors. theta energy: -107.111 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1388.208496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.208496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.008496 (E_RNA) where: Base-Base interactions energy: -798.973 where: short stacking energy: -329.572 Base-Backbone interact. energy: -1.598 local terms energy: -346.438215 where: bonds (distance) C4'-P energy: -61.266 bonds (distance) P-C4' energy: -63.208 flat angles C4'-P-C4' energy: -78.801 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -88.765 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1473.135312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.135312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.935312 (E_RNA) where: Base-Base interactions energy: -870.433 where: short stacking energy: -359.251 Base-Backbone interact. energy: -1.230 local terms energy: -360.272665 where: bonds (distance) C4'-P energy: -63.032 bonds (distance) P-C4' energy: -74.726 flat angles C4'-P-C4' energy: -67.656 flat angles P-C4'-P energy: -54.493 tors. eta vs tors. theta energy: -100.366 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1370.919987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.919987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.719987 (E_RNA) where: Base-Base interactions energy: -806.807 where: short stacking energy: -337.064 Base-Backbone interact. energy: -0.878 local terms energy: -322.035072 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -67.777 flat angles P-C4'-P energy: -54.799 tors. eta vs tors. theta energy: -84.131 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1292.785825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.785825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.385825 (E_RNA) where: Base-Base interactions energy: -729.605 where: short stacking energy: -302.152 Base-Backbone interact. energy: -3.156 local terms energy: -329.624624 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -61.501 flat angles C4'-P-C4' energy: -69.576 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -90.562 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1280.368428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.368428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.568428 (E_RNA) where: Base-Base interactions energy: -718.046 where: short stacking energy: -293.433 Base-Backbone interact. energy: -2.013 local terms energy: -315.510001 where: bonds (distance) C4'-P energy: -63.820 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -74.029 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1281.630306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.630306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.430306 (E_RNA) where: Base-Base interactions energy: -731.057 where: short stacking energy: -295.782 Base-Backbone interact. energy: -0.727 local terms energy: -317.646157 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -61.006 flat angles C4'-P-C4' energy: -72.403 flat angles P-C4'-P energy: -48.060 tors. eta vs tors. theta energy: -80.140 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1590.575861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.575861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.575861 (E_RNA) where: Base-Base interactions energy: -921.143 where: short stacking energy: -395.818 Base-Backbone interact. energy: -2.983 local terms energy: -423.449442 where: bonds (distance) C4'-P energy: -79.446 bonds (distance) P-C4' energy: -83.458 flat angles C4'-P-C4' energy: -90.627 flat angles P-C4'-P energy: -59.150 tors. eta vs tors. theta energy: -110.768 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1573.567882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.567882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.167882 (E_RNA) where: Base-Base interactions energy: -924.144 where: short stacking energy: -385.936 Base-Backbone interact. energy: -1.783 local terms energy: -408.241068 where: bonds (distance) C4'-P energy: -75.648 bonds (distance) P-C4' energy: -78.015 flat angles C4'-P-C4' energy: -82.409 flat angles P-C4'-P energy: -64.729 tors. eta vs tors. theta energy: -107.440 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1507.172344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.172344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.372344 (E_RNA) where: Base-Base interactions energy: -876.703 where: short stacking energy: -365.391 Base-Backbone interact. energy: 0.505 local terms energy: -386.174334 where: bonds (distance) C4'-P energy: -69.466 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -83.170 flat angles P-C4'-P energy: -63.914 tors. eta vs tors. theta energy: -103.816 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1475.721994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.721994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.721994 (E_RNA) where: Base-Base interactions energy: -870.357 where: short stacking energy: -387.831 Base-Backbone interact. energy: -2.240 local terms energy: -369.124461 where: bonds (distance) C4'-P energy: -61.657 bonds (distance) P-C4' energy: -77.267 flat angles C4'-P-C4' energy: -79.698 flat angles P-C4'-P energy: -48.488 tors. eta vs tors. theta energy: -102.014 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1485.382695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.382695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.782695 (E_RNA) where: Base-Base interactions energy: -872.470 where: short stacking energy: -365.918 Base-Backbone interact. energy: 2.147 local terms energy: -377.459392 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -79.169 flat angles C4'-P-C4' energy: -84.464 flat angles P-C4'-P energy: -48.753 tors. eta vs tors. theta energy: -100.412 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1373.256319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.256319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.856319 (E_RNA) where: Base-Base interactions energy: -775.305 where: short stacking energy: -331.907 Base-Backbone interact. energy: -0.842 local terms energy: -357.709933 where: bonds (distance) C4'-P energy: -68.066 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -75.733 flat angles P-C4'-P energy: -55.006 tors. eta vs tors. theta energy: -92.226 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1349.674410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.674410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.274410 (E_RNA) where: Base-Base interactions energy: -749.876 where: short stacking energy: -314.970 Base-Backbone interact. energy: -2.153 local terms energy: -358.245733 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -74.646 flat angles C4'-P-C4' energy: -73.500 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -97.486 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1313.327020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.327020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.527020 (E_RNA) where: Base-Base interactions energy: -743.989 where: short stacking energy: -312.960 Base-Backbone interact. energy: -1.722 local terms energy: -322.816222 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -72.259 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -87.488 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1270.402593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.402593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.802593 (E_RNA) where: Base-Base interactions energy: -730.524 where: short stacking energy: -291.888 Base-Backbone interact. energy: -1.854 local terms energy: -300.423765 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -64.528 flat angles C4'-P-C4' energy: -66.865 flat angles P-C4'-P energy: -40.412 tors. eta vs tors. theta energy: -66.422 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1236.316488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.316488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.116488 (E_RNA) where: Base-Base interactions energy: -703.962 where: short stacking energy: -280.240 Base-Backbone interact. energy: 0.063 local terms energy: -300.216868 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -78.029 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1600.006932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.006932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.006932 (E_RNA) where: Base-Base interactions energy: -934.672 where: short stacking energy: -400.948 Base-Backbone interact. energy: -1.951 local terms energy: -420.384674 where: bonds (distance) C4'-P energy: -68.907 bonds (distance) P-C4' energy: -81.184 flat angles C4'-P-C4' energy: -90.993 flat angles P-C4'-P energy: -58.811 tors. eta vs tors. theta energy: -120.489 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1542.267817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.267817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.067817 (E_RNA) where: Base-Base interactions energy: -882.010 where: short stacking energy: -382.705 Base-Backbone interact. energy: -3.092 local terms energy: -415.966300 where: bonds (distance) C4'-P energy: -70.658 bonds (distance) P-C4' energy: -83.304 flat angles C4'-P-C4' energy: -88.719 flat angles P-C4'-P energy: -61.293 tors. eta vs tors. theta energy: -111.992 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1573.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.690969 (E_RNA) where: Base-Base interactions energy: -921.877 where: short stacking energy: -375.631 Base-Backbone interact. energy: -0.913 local terms energy: -410.901617 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -92.842 flat angles P-C4'-P energy: -61.556 tors. eta vs tors. theta energy: -111.110 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1504.678146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.678146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.878146 (E_RNA) where: Base-Base interactions energy: -873.927 where: short stacking energy: -371.119 Base-Backbone interact. energy: -0.145 local terms energy: -385.805743 where: bonds (distance) C4'-P energy: -71.940 bonds (distance) P-C4' energy: -66.026 flat angles C4'-P-C4' energy: -82.208 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -113.005 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1445.882480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.882480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.882480 (E_RNA) where: Base-Base interactions energy: -837.971 where: short stacking energy: -343.886 Base-Backbone interact. energy: -1.395 local terms energy: -363.517309 where: bonds (distance) C4'-P energy: -68.933 bonds (distance) P-C4' energy: -80.308 flat angles C4'-P-C4' energy: -70.155 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -88.565 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1336.585573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.585573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.785573 (E_RNA) where: Base-Base interactions energy: -760.097 where: short stacking energy: -323.790 Base-Backbone interact. energy: 0.423 local terms energy: -332.112032 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -75.992 flat angles C4'-P-C4' energy: -65.555 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -86.046 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1343.061976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.061976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.861976 (E_RNA) where: Base-Base interactions energy: -760.747 where: short stacking energy: -307.526 Base-Backbone interact. energy: -1.962 local terms energy: -339.153003 where: bonds (distance) C4'-P energy: -63.268 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -68.589 flat angles P-C4'-P energy: -60.660 tors. eta vs tors. theta energy: -78.119 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1295.214231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.214231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.414231 (E_RNA) where: Base-Base interactions energy: -712.406 where: short stacking energy: -299.141 Base-Backbone interact. energy: 0.208 local terms energy: -338.216517 where: bonds (distance) C4'-P energy: -55.007 bonds (distance) P-C4' energy: -75.295 flat angles C4'-P-C4' energy: -76.185 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -85.715 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1249.532662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.532662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.532662 (E_RNA) where: Base-Base interactions energy: -705.672 where: short stacking energy: -290.325 Base-Backbone interact. energy: -1.984 local terms energy: -307.876456 where: bonds (distance) C4'-P energy: -65.019 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -43.648 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1216.232676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.232676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.232676 (E_RNA) where: Base-Base interactions energy: -671.115 where: short stacking energy: -271.706 Base-Backbone interact. energy: 1.270 local terms energy: -312.387988 where: bonds (distance) C4'-P energy: -58.807 bonds (distance) P-C4' energy: -75.836 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -69.648 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1595.188160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.188160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.188160 (E_RNA) where: Base-Base interactions energy: -932.243 where: short stacking energy: -398.608 Base-Backbone interact. energy: -3.661 local terms energy: -416.284735 where: bonds (distance) C4'-P energy: -82.278 bonds (distance) P-C4' energy: -80.918 flat angles C4'-P-C4' energy: -85.935 flat angles P-C4'-P energy: -53.891 tors. eta vs tors. theta energy: -113.263 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1555.882098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.882098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.882098 (E_RNA) where: Base-Base interactions energy: -911.482 where: short stacking energy: -377.787 Base-Backbone interact. energy: -3.043 local terms energy: -398.356661 where: bonds (distance) C4'-P energy: -70.031 bonds (distance) P-C4' energy: -76.620 flat angles C4'-P-C4' energy: -78.830 flat angles P-C4'-P energy: -60.030 tors. eta vs tors. theta energy: -112.845 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1540.755876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.755876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.755876 (E_RNA) where: Base-Base interactions energy: -900.100 where: short stacking energy: -381.606 Base-Backbone interact. energy: -0.333 local terms energy: -397.322438 where: bonds (distance) C4'-P energy: -69.405 bonds (distance) P-C4' energy: -67.841 flat angles C4'-P-C4' energy: -78.717 flat angles P-C4'-P energy: -61.498 tors. eta vs tors. theta energy: -119.861 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1516.469774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.469774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.669774 (E_RNA) where: Base-Base interactions energy: -894.814 where: short stacking energy: -369.855 Base-Backbone interact. energy: -1.712 local terms energy: -375.144093 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -67.697 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -108.151 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1455.758383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.758383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.158383 (E_RNA) where: Base-Base interactions energy: -841.108 where: short stacking energy: -350.903 Base-Backbone interact. energy: -2.855 local terms energy: -374.195544 where: bonds (distance) C4'-P energy: -68.733 bonds (distance) P-C4' energy: -65.413 flat angles C4'-P-C4' energy: -80.431 flat angles P-C4'-P energy: -54.790 tors. eta vs tors. theta energy: -104.828 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1370.121240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.121240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.521240 (E_RNA) where: Base-Base interactions energy: -778.714 where: short stacking energy: -333.591 Base-Backbone interact. energy: -0.210 local terms energy: -353.597342 where: bonds (distance) C4'-P energy: -68.992 bonds (distance) P-C4' energy: -69.599 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -49.524 tors. eta vs tors. theta energy: -92.317 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1345.676426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.676426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.276426 (E_RNA) where: Base-Base interactions energy: -756.177 where: short stacking energy: -312.389 Base-Backbone interact. energy: -0.829 local terms energy: -349.270646 where: bonds (distance) C4'-P energy: -66.852 bonds (distance) P-C4' energy: -68.001 flat angles C4'-P-C4' energy: -79.996 flat angles P-C4'-P energy: -49.637 tors. eta vs tors. theta energy: -84.785 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1299.014864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.014864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.614864 (E_RNA) where: Base-Base interactions energy: -748.438 where: short stacking energy: -313.151 Base-Backbone interact. energy: -1.024 local terms energy: -310.153513 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -79.237 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1251.595398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.595398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.795398 (E_RNA) where: Base-Base interactions energy: -703.915 where: short stacking energy: -276.153 Base-Backbone interact. energy: -0.423 local terms energy: -311.457783 where: bonds (distance) C4'-P energy: -68.062 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -81.091 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1254.335799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.335799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.935799 (E_RNA) where: Base-Base interactions energy: -690.624 where: short stacking energy: -267.748 Base-Backbone interact. energy: -2.516 local terms energy: -321.796573 where: bonds (distance) C4'-P energy: -68.874 bonds (distance) P-C4' energy: -64.837 flat angles C4'-P-C4' energy: -71.913 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1598.255445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.255445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.055445 (E_RNA) where: Base-Base interactions energy: -924.420 where: short stacking energy: -401.612 Base-Backbone interact. energy: -2.654 local terms energy: -429.980765 where: bonds (distance) C4'-P energy: -73.556 bonds (distance) P-C4' energy: -81.529 flat angles C4'-P-C4' energy: -88.985 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -123.694 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1566.771043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.771043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.971043 (E_RNA) where: Base-Base interactions energy: -926.466 where: short stacking energy: -398.329 Base-Backbone interact. energy: -0.385 local terms energy: -395.119942 where: bonds (distance) C4'-P energy: -66.486 bonds (distance) P-C4' energy: -69.531 flat angles C4'-P-C4' energy: -88.909 flat angles P-C4'-P energy: -54.093 tors. eta vs tors. theta energy: -116.102 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1552.057442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.057442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.857442 (E_RNA) where: Base-Base interactions energy: -912.140 where: short stacking energy: -391.599 Base-Backbone interact. energy: -0.959 local terms energy: -397.758494 where: bonds (distance) C4'-P energy: -71.743 bonds (distance) P-C4' energy: -78.596 flat angles C4'-P-C4' energy: -81.591 flat angles P-C4'-P energy: -53.589 tors. eta vs tors. theta energy: -112.240 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1469.322185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.322185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.922185 (E_RNA) where: Base-Base interactions energy: -841.270 where: short stacking energy: -360.512 Base-Backbone interact. energy: 0.049 local terms energy: -388.701091 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -83.854 flat angles C4'-P-C4' energy: -83.612 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -97.539 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1482.952451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.952451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.952451 (E_RNA) where: Base-Base interactions energy: -857.752 where: short stacking energy: -354.039 Base-Backbone interact. energy: -2.703 local terms energy: -379.497602 where: bonds (distance) C4'-P energy: -71.435 bonds (distance) P-C4' energy: -63.476 flat angles C4'-P-C4' energy: -87.695 flat angles P-C4'-P energy: -55.623 tors. eta vs tors. theta energy: -101.268 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1376.331031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.331031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.531031 (E_RNA) where: Base-Base interactions energy: -784.921 where: short stacking energy: -337.093 Base-Backbone interact. energy: 0.320 local terms energy: -355.930470 where: bonds (distance) C4'-P energy: -66.633 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -81.721 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -93.373 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1328.364046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.364046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.164046 (E_RNA) where: Base-Base interactions energy: -755.889 where: short stacking energy: -315.376 Base-Backbone interact. energy: -1.892 local terms energy: -329.382363 where: bonds (distance) C4'-P energy: -56.033 bonds (distance) P-C4' energy: -81.285 flat angles C4'-P-C4' energy: -76.125 flat angles P-C4'-P energy: -37.781 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1322.104193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.104193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.304193 (E_RNA) where: Base-Base interactions energy: -751.477 where: short stacking energy: -311.879 Base-Backbone interact. energy: -2.401 local terms energy: -332.426108 where: bonds (distance) C4'-P energy: -70.297 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -75.006 flat angles P-C4'-P energy: -47.230 tors. eta vs tors. theta energy: -84.749 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1258.189682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.189682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.389682 (E_RNA) where: Base-Base interactions energy: -712.539 where: short stacking energy: -295.065 Base-Backbone interact. energy: 4.032 local terms energy: -313.883273 where: bonds (distance) C4'-P energy: -60.681 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -68.609 flat angles P-C4'-P energy: -47.829 tors. eta vs tors. theta energy: -81.335 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1253.222606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.222606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.022606 (E_RNA) where: Base-Base interactions energy: -712.318 where: short stacking energy: -298.871 Base-Backbone interact. energy: -1.854 local terms energy: -306.851157 where: bonds (distance) C4'-P energy: -75.933 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -72.665 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1610.485642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.485642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.085642 (E_RNA) where: Base-Base interactions energy: -947.601 where: short stacking energy: -410.033 Base-Backbone interact. energy: -1.754 local terms energy: -421.730732 where: bonds (distance) C4'-P energy: -76.373 bonds (distance) P-C4' energy: -76.595 flat angles C4'-P-C4' energy: -90.637 flat angles P-C4'-P energy: -58.458 tors. eta vs tors. theta energy: -119.668 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1569.402201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.402201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.402201 (E_RNA) where: Base-Base interactions energy: -910.995 where: short stacking energy: -388.623 Base-Backbone interact. energy: -2.375 local terms energy: -413.032481 where: bonds (distance) C4'-P energy: -76.939 bonds (distance) P-C4' energy: -79.083 flat angles C4'-P-C4' energy: -89.123 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -113.683 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1548.404794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.404794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.404794 (E_RNA) where: Base-Base interactions energy: -908.452 where: short stacking energy: -385.680 Base-Backbone interact. energy: -0.991 local terms energy: -395.962169 where: bonds (distance) C4'-P energy: -69.301 bonds (distance) P-C4' energy: -73.656 flat angles C4'-P-C4' energy: -86.301 flat angles P-C4'-P energy: -54.911 tors. eta vs tors. theta energy: -111.793 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1460.101533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.101533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.301533 (E_RNA) where: Base-Base interactions energy: -828.832 where: short stacking energy: -330.449 Base-Backbone interact. energy: 0.632 local terms energy: -387.101176 where: bonds (distance) C4'-P energy: -77.359 bonds (distance) P-C4' energy: -74.248 flat angles C4'-P-C4' energy: -75.403 flat angles P-C4'-P energy: -60.661 tors. eta vs tors. theta energy: -99.430 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1459.970518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.970518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.770518 (E_RNA) where: Base-Base interactions energy: -839.089 where: short stacking energy: -343.283 Base-Backbone interact. energy: -1.982 local terms energy: -386.699910 where: bonds (distance) C4'-P energy: -75.840 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -89.373 flat angles P-C4'-P energy: -50.514 tors. eta vs tors. theta energy: -99.373 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1410.325350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.325350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.325350 (E_RNA) where: Base-Base interactions energy: -789.841 where: short stacking energy: -331.820 Base-Backbone interact. energy: -1.579 local terms energy: -375.904668 where: bonds (distance) C4'-P energy: -78.244 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -76.312 flat angles P-C4'-P energy: -52.964 tors. eta vs tors. theta energy: -101.042 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1351.001446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.001446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.601446 (E_RNA) where: Base-Base interactions energy: -770.815 where: short stacking energy: -309.467 Base-Backbone interact. energy: -1.111 local terms energy: -339.676367 where: bonds (distance) C4'-P energy: -64.682 bonds (distance) P-C4' energy: -72.423 flat angles C4'-P-C4' energy: -74.366 flat angles P-C4'-P energy: -55.862 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1291.685960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.685960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.085960 (E_RNA) where: Base-Base interactions energy: -726.472 where: short stacking energy: -311.777 Base-Backbone interact. energy: -0.788 local terms energy: -326.825850 where: bonds (distance) C4'-P energy: -67.101 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -67.099 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -91.085 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1270.313892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.313892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.913892 (E_RNA) where: Base-Base interactions energy: -708.258 where: short stacking energy: -287.317 Base-Backbone interact. energy: -1.332 local terms energy: -321.323964 where: bonds (distance) C4'-P energy: -64.804 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -69.409 flat angles P-C4'-P energy: -49.098 tors. eta vs tors. theta energy: -73.152 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1261.085451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.085451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.885451 (E_RNA) where: Base-Base interactions energy: -727.934 where: short stacking energy: -288.796 Base-Backbone interact. energy: -2.345 local terms energy: -289.606726 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -70.310 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1615.543943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.543943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.743943 (E_RNA) where: Base-Base interactions energy: -918.913 where: short stacking energy: -385.448 Base-Backbone interact. energy: -2.788 local terms energy: -449.043116 where: bonds (distance) C4'-P energy: -91.228 bonds (distance) P-C4' energy: -80.787 flat angles C4'-P-C4' energy: -84.613 flat angles P-C4'-P energy: -71.975 tors. eta vs tors. theta energy: -120.441 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1575.301543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.301543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.101543 (E_RNA) where: Base-Base interactions energy: -911.823 where: short stacking energy: -386.802 Base-Backbone interact. energy: -1.057 local terms energy: -421.221715 where: bonds (distance) C4'-P energy: -81.293 bonds (distance) P-C4' energy: -85.310 flat angles C4'-P-C4' energy: -85.995 flat angles P-C4'-P energy: -58.642 tors. eta vs tors. theta energy: -109.982 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1562.176966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.176966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.176966 (E_RNA) where: Base-Base interactions energy: -906.902 where: short stacking energy: -387.493 Base-Backbone interact. energy: 1.165 local terms energy: -413.440597 where: bonds (distance) C4'-P energy: -69.824 bonds (distance) P-C4' energy: -76.770 flat angles C4'-P-C4' energy: -82.697 flat angles P-C4'-P energy: -68.669 tors. eta vs tors. theta energy: -115.481 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1515.991816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.991816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.591816 (E_RNA) where: Base-Base interactions energy: -873.598 where: short stacking energy: -369.304 Base-Backbone interact. energy: -1.387 local terms energy: -401.606952 where: bonds (distance) C4'-P energy: -67.752 bonds (distance) P-C4' energy: -77.984 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -64.436 tors. eta vs tors. theta energy: -114.161 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1436.283387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.283387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.283387 (E_RNA) where: Base-Base interactions energy: -833.690 where: short stacking energy: -341.671 Base-Backbone interact. energy: -1.102 local terms energy: -358.491161 where: bonds (distance) C4'-P energy: -64.542 bonds (distance) P-C4' energy: -69.064 flat angles C4'-P-C4' energy: -78.983 flat angles P-C4'-P energy: -46.761 tors. eta vs tors. theta energy: -99.140 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1364.252864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.252864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.852864 (E_RNA) where: Base-Base interactions energy: -763.368 where: short stacking energy: -316.713 Base-Backbone interact. energy: -4.265 local terms energy: -357.219539 where: bonds (distance) C4'-P energy: -63.933 bonds (distance) P-C4' energy: -68.073 flat angles C4'-P-C4' energy: -82.646 flat angles P-C4'-P energy: -54.742 tors. eta vs tors. theta energy: -87.826 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1322.300853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.300853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.900853 (E_RNA) where: Base-Base interactions energy: -762.076 where: short stacking energy: -327.941 Base-Backbone interact. energy: -4.736 local terms energy: -316.088799 where: bonds (distance) C4'-P energy: -54.499 bonds (distance) P-C4' energy: -60.129 flat angles C4'-P-C4' energy: -74.427 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -82.641 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1317.561797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.561797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.161797 (E_RNA) where: Base-Base interactions energy: -756.510 where: short stacking energy: -313.635 Base-Backbone interact. energy: -2.968 local terms energy: -318.684147 where: bonds (distance) C4'-P energy: -68.134 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -66.757 flat angles P-C4'-P energy: -45.208 tors. eta vs tors. theta energy: -81.268 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1294.363626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.363626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.163626 (E_RNA) where: Base-Base interactions energy: -720.252 where: short stacking energy: -288.817 Base-Backbone interact. energy: -2.870 local terms energy: -330.041937 where: bonds (distance) C4'-P energy: -70.418 bonds (distance) P-C4' energy: -68.506 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1226.752811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.752811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.752811 (E_RNA) where: Base-Base interactions energy: -687.734 where: short stacking energy: -278.645 Base-Backbone interact. energy: -0.958 local terms energy: -304.060801 where: bonds (distance) C4'-P energy: -57.028 bonds (distance) P-C4' energy: -60.549 flat angles C4'-P-C4' energy: -71.816 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -70.359 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1605.155704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.155704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.355704 (E_RNA) where: Base-Base interactions energy: -925.976 where: short stacking energy: -391.066 Base-Backbone interact. energy: -5.177 local terms energy: -429.201870 where: bonds (distance) C4'-P energy: -72.882 bonds (distance) P-C4' energy: -86.119 flat angles C4'-P-C4' energy: -90.133 flat angles P-C4'-P energy: -64.580 tors. eta vs tors. theta energy: -115.488 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1569.208308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.208308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.408308 (E_RNA) where: Base-Base interactions energy: -914.469 where: short stacking energy: -387.095 Base-Backbone interact. energy: -0.352 local terms energy: -409.587446 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -78.727 flat angles C4'-P-C4' energy: -91.517 flat angles P-C4'-P energy: -58.274 tors. eta vs tors. theta energy: -110.052 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1549.801222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.801222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.401222 (E_RNA) where: Base-Base interactions energy: -890.215 where: short stacking energy: -377.794 Base-Backbone interact. energy: 0.356 local terms energy: -420.542150 where: bonds (distance) C4'-P energy: -81.852 bonds (distance) P-C4' energy: -81.367 flat angles C4'-P-C4' energy: -86.348 flat angles P-C4'-P energy: -57.286 tors. eta vs tors. theta energy: -113.689 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1512.265363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.265363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.265363 (E_RNA) where: Base-Base interactions energy: -887.761 where: short stacking energy: -375.542 Base-Backbone interact. energy: -0.506 local terms energy: -380.997938 where: bonds (distance) C4'-P energy: -74.106 bonds (distance) P-C4' energy: -68.433 flat angles C4'-P-C4' energy: -91.193 flat angles P-C4'-P energy: -48.873 tors. eta vs tors. theta energy: -98.393 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1437.718740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.718740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.318740 (E_RNA) where: Base-Base interactions energy: -833.254 where: short stacking energy: -330.003 Base-Backbone interact. energy: -1.836 local terms energy: -363.228631 where: bonds (distance) C4'-P energy: -66.887 bonds (distance) P-C4' energy: -62.267 flat angles C4'-P-C4' energy: -83.073 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -100.363 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1398.453156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.453156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.653156 (E_RNA) where: Base-Base interactions energy: -784.235 where: short stacking energy: -336.874 Base-Backbone interact. energy: -3.162 local terms energy: -366.255845 where: bonds (distance) C4'-P energy: -63.380 bonds (distance) P-C4' energy: -78.367 flat angles C4'-P-C4' energy: -85.235 flat angles P-C4'-P energy: -40.179 tors. eta vs tors. theta energy: -99.095 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1321.225300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.225300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.825300 (E_RNA) where: Base-Base interactions energy: -740.763 where: short stacking energy: -310.078 Base-Backbone interact. energy: 1.725 local terms energy: -342.787217 where: bonds (distance) C4'-P energy: -70.694 bonds (distance) P-C4' energy: -73.482 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -48.571 tors. eta vs tors. theta energy: -84.329 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1299.115094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.115094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.715094 (E_RNA) where: Base-Base interactions energy: -727.804 where: short stacking energy: -309.526 Base-Backbone interact. energy: 2.491 local terms energy: -334.402561 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -63.180 flat angles C4'-P-C4' energy: -83.170 flat angles P-C4'-P energy: -55.400 tors. eta vs tors. theta energy: -80.483 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1265.478298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.478298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.078298 (E_RNA) where: Base-Base interactions energy: -700.156 where: short stacking energy: -283.101 Base-Backbone interact. energy: -3.596 local terms energy: -322.326261 where: bonds (distance) C4'-P energy: -53.310 bonds (distance) P-C4' energy: -80.601 flat angles C4'-P-C4' energy: -73.261 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -72.535 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1238.382427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.382427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.582427 (E_RNA) where: Base-Base interactions energy: -702.117 where: short stacking energy: -297.269 Base-Backbone interact. energy: -3.363 local terms energy: -297.102218 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -61.225 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -83.341 Dist. restrs. and SS energy: -235.800 (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: 287 Temperature: 0.900000 Total energy: -1591.329738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.329738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.329738 (E_RNA) where: Base-Base interactions energy: -919.645 where: short stacking energy: -396.440 Base-Backbone interact. energy: -1.025 local terms energy: -427.659023 where: bonds (distance) C4'-P energy: -84.656 bonds (distance) P-C4' energy: -84.513 flat angles C4'-P-C4' energy: -83.597 flat angles P-C4'-P energy: -57.227 tors. eta vs tors. theta energy: -117.667 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1568.195903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.195903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.795903 (E_RNA) where: Base-Base interactions energy: -902.386 where: short stacking energy: -380.718 Base-Backbone interact. energy: -2.424 local terms energy: -423.986261 where: bonds (distance) C4'-P energy: -78.931 bonds (distance) P-C4' energy: -85.943 flat angles C4'-P-C4' energy: -86.235 flat angles P-C4'-P energy: -61.761 tors. eta vs tors. theta energy: -111.116 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1552.493312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.493312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.493312 (E_RNA) where: Base-Base interactions energy: -896.903 where: short stacking energy: -374.997 Base-Backbone interact. energy: -2.396 local terms energy: -410.194196 where: bonds (distance) C4'-P energy: -82.121 bonds (distance) P-C4' energy: -76.640 flat angles C4'-P-C4' energy: -78.518 flat angles P-C4'-P energy: -58.253 tors. eta vs tors. theta energy: -114.662 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1515.544368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.544368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.544368 (E_RNA) where: Base-Base interactions energy: -889.435 where: short stacking energy: -376.993 Base-Backbone interact. energy: -1.100 local terms energy: -382.009520 where: bonds (distance) C4'-P energy: -69.549 bonds (distance) P-C4' energy: -62.886 flat angles C4'-P-C4' energy: -83.317 flat angles P-C4'-P energy: -59.292 tors. eta vs tors. theta energy: -106.966 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1431.158809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.158809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.558809 (E_RNA) where: Base-Base interactions energy: -834.071 where: short stacking energy: -343.634 Base-Backbone interact. energy: -1.960 local terms energy: -357.528343 where: bonds (distance) C4'-P energy: -65.039 bonds (distance) P-C4' energy: -68.796 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -58.619 tors. eta vs tors. theta energy: -91.475 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1350.787329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.787329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.787329 (E_RNA) where: Base-Base interactions energy: -771.129 where: short stacking energy: -331.210 Base-Backbone interact. energy: 0.648 local terms energy: -337.306366 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -66.166 flat angles C4'-P-C4' energy: -82.467 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -88.158 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1341.428539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.428539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.228539 (E_RNA) where: Base-Base interactions energy: -761.145 where: short stacking energy: -329.284 Base-Backbone interact. energy: -2.035 local terms energy: -337.048893 where: bonds (distance) C4'-P energy: -63.681 bonds (distance) P-C4' energy: -62.117 flat angles C4'-P-C4' energy: -75.429 flat angles P-C4'-P energy: -51.267 tors. eta vs tors. theta energy: -84.556 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1294.026243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.026243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.626243 (E_RNA) where: Base-Base interactions energy: -709.770 where: short stacking energy: -295.536 Base-Backbone interact. energy: -0.193 local terms energy: -353.663533 where: bonds (distance) C4'-P energy: -69.226 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -77.238 flat angles P-C4'-P energy: -47.015 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1230.033494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.033494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.433494 (E_RNA) where: Base-Base interactions energy: -668.119 where: short stacking energy: -269.467 Base-Backbone interact. energy: -2.110 local terms energy: -322.204884 where: bonds (distance) C4'-P energy: -67.760 bonds (distance) P-C4' energy: -66.860 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -45.416 tors. eta vs tors. theta energy: -78.398 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1243.545482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.545482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.345482 (E_RNA) where: Base-Base interactions energy: -710.249 where: short stacking energy: -288.971 Base-Backbone interact. energy: -1.145 local terms energy: -290.951684 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -54.764 flat angles C4'-P-C4' energy: -69.921 flat angles P-C4'-P energy: -49.547 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1570.300690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.300690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.500690 (E_RNA) where: Base-Base interactions energy: -903.710 where: short stacking energy: -392.978 Base-Backbone interact. energy: 0.891 local terms energy: -422.681855 where: bonds (distance) C4'-P energy: -80.247 bonds (distance) P-C4' energy: -82.212 flat angles C4'-P-C4' energy: -89.684 flat angles P-C4'-P energy: -59.784 tors. eta vs tors. theta energy: -110.755 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1550.861282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.861282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.661282 (E_RNA) where: Base-Base interactions energy: -902.502 where: short stacking energy: -393.668 Base-Backbone interact. energy: -0.633 local terms energy: -406.526125 where: bonds (distance) C4'-P energy: -72.773 bonds (distance) P-C4' energy: -71.632 flat angles C4'-P-C4' energy: -88.239 flat angles P-C4'-P energy: -59.307 tors. eta vs tors. theta energy: -114.576 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1559.582075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.582075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.582075 (E_RNA) where: Base-Base interactions energy: -893.053 where: short stacking energy: -377.104 Base-Backbone interact. energy: -2.644 local terms energy: -420.884984 where: bonds (distance) C4'-P energy: -82.265 bonds (distance) P-C4' energy: -82.351 flat angles C4'-P-C4' energy: -89.744 flat angles P-C4'-P energy: -56.953 tors. eta vs tors. theta energy: -109.571 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1545.022810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.022810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.822810 (E_RNA) where: Base-Base interactions energy: -912.242 where: short stacking energy: -396.427 Base-Backbone interact. energy: 0.465 local terms energy: -392.046449 where: bonds (distance) C4'-P energy: -64.449 bonds (distance) P-C4' energy: -75.884 flat angles C4'-P-C4' energy: -80.414 flat angles P-C4'-P energy: -58.972 tors. eta vs tors. theta energy: -112.328 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1408.559824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.559824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.759824 (E_RNA) where: Base-Base interactions energy: -803.365 where: short stacking energy: -341.307 Base-Backbone interact. energy: 0.541 local terms energy: -360.936518 where: bonds (distance) C4'-P energy: -77.140 bonds (distance) P-C4' energy: -73.758 flat angles C4'-P-C4' energy: -74.468 flat angles P-C4'-P energy: -42.508 tors. eta vs tors. theta energy: -93.063 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1410.212347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.212347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.012347 (E_RNA) where: Base-Base interactions energy: -804.788 where: short stacking energy: -329.128 Base-Backbone interact. energy: -4.134 local terms energy: -360.090366 where: bonds (distance) C4'-P energy: -79.333 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -94.281 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1323.552863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.552863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.952863 (E_RNA) where: Base-Base interactions energy: -734.721 where: short stacking energy: -311.892 Base-Backbone interact. energy: -1.191 local terms energy: -350.040137 where: bonds (distance) C4'-P energy: -73.890 bonds (distance) P-C4' energy: -75.952 flat angles C4'-P-C4' energy: -65.254 flat angles P-C4'-P energy: -50.127 tors. eta vs tors. theta energy: -84.818 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1297.879262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.679262 (E_RNA) where: Base-Base interactions energy: -729.452 where: short stacking energy: -304.173 Base-Backbone interact. energy: -0.241 local terms energy: -326.986487 where: bonds (distance) C4'-P energy: -66.707 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -54.418 tors. eta vs tors. theta energy: -87.814 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1275.919733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.919733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.919733 (E_RNA) where: Base-Base interactions energy: -733.119 where: short stacking energy: -296.222 Base-Backbone interact. energy: 1.565 local terms energy: -301.365307 where: bonds (distance) C4'-P energy: -61.404 bonds (distance) P-C4' energy: -65.696 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1204.699769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.699769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.099769 (E_RNA) where: Base-Base interactions energy: -669.849 where: short stacking energy: -271.548 Base-Backbone interact. energy: -0.510 local terms energy: -305.740961 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -76.131 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -74.884 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1560.706410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.706410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.706410 (E_RNA) where: Base-Base interactions energy: -908.626 where: short stacking energy: -397.505 Base-Backbone interact. energy: -3.470 local terms energy: -405.611019 where: bonds (distance) C4'-P energy: -72.594 bonds (distance) P-C4' energy: -75.948 flat angles C4'-P-C4' energy: -88.225 flat angles P-C4'-P energy: -61.282 tors. eta vs tors. theta energy: -107.561 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1595.234173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.234173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.234173 (E_RNA) where: Base-Base interactions energy: -925.348 where: short stacking energy: -409.629 Base-Backbone interact. energy: -2.996 local terms energy: -423.890094 where: bonds (distance) C4'-P energy: -71.991 bonds (distance) P-C4' energy: -79.479 flat angles C4'-P-C4' energy: -93.049 flat angles P-C4'-P energy: -59.352 tors. eta vs tors. theta energy: -120.019 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1554.122561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.122561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.922561 (E_RNA) where: Base-Base interactions energy: -909.136 where: short stacking energy: -383.377 Base-Backbone interact. energy: -1.539 local terms energy: -402.247360 where: bonds (distance) C4'-P energy: -81.508 bonds (distance) P-C4' energy: -66.203 flat angles C4'-P-C4' energy: -86.342 flat angles P-C4'-P energy: -53.806 tors. eta vs tors. theta energy: -114.388 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1499.188522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.188522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.188522 (E_RNA) where: Base-Base interactions energy: -863.380 where: short stacking energy: -360.275 Base-Backbone interact. energy: -1.239 local terms energy: -391.568970 where: bonds (distance) C4'-P energy: -69.064 bonds (distance) P-C4' energy: -75.390 flat angles C4'-P-C4' energy: -86.937 flat angles P-C4'-P energy: -54.112 tors. eta vs tors. theta energy: -106.067 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1360.656508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.656508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.656508 (E_RNA) where: Base-Base interactions energy: -774.975 where: short stacking energy: -321.330 Base-Backbone interact. energy: -2.415 local terms energy: -340.266061 where: bonds (distance) C4'-P energy: -62.933 bonds (distance) P-C4' energy: -62.662 flat angles C4'-P-C4' energy: -74.551 flat angles P-C4'-P energy: -52.882 tors. eta vs tors. theta energy: -87.239 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1354.298359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.298359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.698359 (E_RNA) where: Base-Base interactions energy: -746.579 where: short stacking energy: -312.237 Base-Backbone interact. energy: -3.815 local terms energy: -366.304596 where: bonds (distance) C4'-P energy: -70.177 bonds (distance) P-C4' energy: -80.872 flat angles C4'-P-C4' energy: -76.341 flat angles P-C4'-P energy: -46.950 tors. eta vs tors. theta energy: -91.965 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1317.654961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.654961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.054961 (E_RNA) where: Base-Base interactions energy: -740.590 where: short stacking energy: -303.256 Base-Backbone interact. energy: -1.136 local terms energy: -338.328919 where: bonds (distance) C4'-P energy: -67.898 bonds (distance) P-C4' energy: -79.135 flat angles C4'-P-C4' energy: -72.463 flat angles P-C4'-P energy: -39.880 tors. eta vs tors. theta energy: -78.952 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1316.453705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.453705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.853705 (E_RNA) where: Base-Base interactions energy: -730.792 where: short stacking energy: -316.559 Base-Backbone interact. energy: -3.600 local terms energy: -344.461584 where: bonds (distance) C4'-P energy: -68.011 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -70.046 flat angles P-C4'-P energy: -54.669 tors. eta vs tors. theta energy: -87.030 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1286.081584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.081584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.281584 (E_RNA) where: Base-Base interactions energy: -719.600 where: short stacking energy: -288.986 Base-Backbone interact. energy: -1.034 local terms energy: -329.647842 where: bonds (distance) C4'-P energy: -58.229 bonds (distance) P-C4' energy: -66.344 flat angles C4'-P-C4' energy: -75.681 flat angles P-C4'-P energy: -48.199 tors. eta vs tors. theta energy: -81.195 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1236.324669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.324669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.124669 (E_RNA) where: Base-Base interactions energy: -701.095 where: short stacking energy: -271.854 Base-Backbone interact. energy: -1.514 local terms energy: -292.515541 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -71.876 flat angles C4'-P-C4' energy: -68.680 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1596.128079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.128079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.128079 (E_RNA) where: Base-Base interactions energy: -932.688 where: short stacking energy: -406.715 Base-Backbone interact. energy: -2.279 local terms energy: -418.160904 where: bonds (distance) C4'-P energy: -79.815 bonds (distance) P-C4' energy: -68.410 flat angles C4'-P-C4' energy: -90.766 flat angles P-C4'-P energy: -59.695 tors. eta vs tors. theta energy: -119.475 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1558.922367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.922367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.722367 (E_RNA) where: Base-Base interactions energy: -909.082 where: short stacking energy: -380.419 Base-Backbone interact. energy: -1.097 local terms energy: -407.544000 where: bonds (distance) C4'-P energy: -77.811 bonds (distance) P-C4' energy: -78.324 flat angles C4'-P-C4' energy: -82.981 flat angles P-C4'-P energy: -55.023 tors. eta vs tors. theta energy: -113.405 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1568.817733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.817733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.217733 (E_RNA) where: Base-Base interactions energy: -908.560 where: short stacking energy: -391.038 Base-Backbone interact. energy: -2.085 local terms energy: -420.572229 where: bonds (distance) C4'-P energy: -74.900 bonds (distance) P-C4' energy: -85.872 flat angles C4'-P-C4' energy: -87.268 flat angles P-C4'-P energy: -63.837 tors. eta vs tors. theta energy: -108.695 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1491.252724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.252724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.252724 (E_RNA) where: Base-Base interactions energy: -893.263 where: short stacking energy: -353.107 Base-Backbone interact. energy: -0.658 local terms energy: -354.332520 where: bonds (distance) C4'-P energy: -69.296 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -82.943 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -101.463 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1405.412430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.412430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.412430 (E_RNA) where: Base-Base interactions energy: -781.155 where: short stacking energy: -310.086 Base-Backbone interact. energy: -2.395 local terms energy: -378.862695 where: bonds (distance) C4'-P energy: -74.094 bonds (distance) P-C4' energy: -77.453 flat angles C4'-P-C4' energy: -81.580 flat angles P-C4'-P energy: -54.419 tors. eta vs tors. theta energy: -91.317 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1355.103325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.103325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.903325 (E_RNA) where: Base-Base interactions energy: -766.877 where: short stacking energy: -333.453 Base-Backbone interact. energy: -1.823 local terms energy: -345.203771 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -62.596 flat angles C4'-P-C4' energy: -79.648 flat angles P-C4'-P energy: -49.186 tors. eta vs tors. theta energy: -94.455 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1326.218988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.218988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.018988 (E_RNA) where: Base-Base interactions energy: -757.149 where: short stacking energy: -313.351 Base-Backbone interact. energy: -0.445 local terms energy: -336.424423 where: bonds (distance) C4'-P energy: -63.349 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -75.103 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -88.014 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1282.124470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.124470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.124470 (E_RNA) where: Base-Base interactions energy: -722.302 where: short stacking energy: -287.757 Base-Backbone interact. energy: -2.016 local terms energy: -314.806506 where: bonds (distance) C4'-P energy: -64.985 bonds (distance) P-C4' energy: -77.213 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -46.166 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1240.952845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.952845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.352845 (E_RNA) where: Base-Base interactions energy: -694.592 where: short stacking energy: -285.857 Base-Backbone interact. energy: -0.912 local terms energy: -307.848021 where: bonds (distance) C4'-P energy: -68.541 bonds (distance) P-C4' energy: -59.325 flat angles C4'-P-C4' energy: -69.074 flat angles P-C4'-P energy: -48.659 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1244.059373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.059373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.059373 (E_RNA) where: Base-Base interactions energy: -715.881 where: short stacking energy: -300.605 Base-Backbone interact. energy: -0.778 local terms energy: -293.400660 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -69.653 flat angles C4'-P-C4' energy: -69.736 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1623.371948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.371948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.571948 (E_RNA) where: Base-Base interactions energy: -943.984 where: short stacking energy: -400.254 Base-Backbone interact. energy: -2.077 local terms energy: -432.511593 where: bonds (distance) C4'-P energy: -71.382 bonds (distance) P-C4' energy: -84.399 flat angles C4'-P-C4' energy: -87.374 flat angles P-C4'-P energy: -63.630 tors. eta vs tors. theta energy: -125.727 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1560.491647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.491647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.691647 (E_RNA) where: Base-Base interactions energy: -911.574 where: short stacking energy: -388.588 Base-Backbone interact. energy: -1.147 local terms energy: -402.970480 where: bonds (distance) C4'-P energy: -77.553 bonds (distance) P-C4' energy: -71.759 flat angles C4'-P-C4' energy: -84.085 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -113.810 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1543.813898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.813898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.613898 (E_RNA) where: Base-Base interactions energy: -883.948 where: short stacking energy: -383.778 Base-Backbone interact. energy: -1.990 local terms energy: -416.675760 where: bonds (distance) C4'-P energy: -79.695 bonds (distance) P-C4' energy: -70.721 flat angles C4'-P-C4' energy: -93.125 flat angles P-C4'-P energy: -55.725 tors. eta vs tors. theta energy: -117.409 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1509.867854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.867854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.667854 (E_RNA) where: Base-Base interactions energy: -871.163 where: short stacking energy: -374.539 Base-Backbone interact. energy: -1.306 local terms energy: -396.198455 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -66.336 flat angles C4'-P-C4' energy: -85.118 flat angles P-C4'-P energy: -64.792 tors. eta vs tors. theta energy: -110.687 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1400.756624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.756624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.756624 (E_RNA) where: Base-Base interactions energy: -794.163 where: short stacking energy: -349.506 Base-Backbone interact. energy: -1.135 local terms energy: -362.458576 where: bonds (distance) C4'-P energy: -77.396 bonds (distance) P-C4' energy: -72.253 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -92.050 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1377.670826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.670826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.470826 (E_RNA) where: Base-Base interactions energy: -791.605 where: short stacking energy: -323.322 Base-Backbone interact. energy: 0.120 local terms energy: -344.985874 where: bonds (distance) C4'-P energy: -66.259 bonds (distance) P-C4' energy: -65.762 flat angles C4'-P-C4' energy: -67.112 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -96.841 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1338.018103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.018103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.418103 (E_RNA) where: Base-Base interactions energy: -763.048 where: short stacking energy: -309.503 Base-Backbone interact. energy: -3.076 local terms energy: -334.294237 where: bonds (distance) C4'-P energy: -70.944 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -66.573 flat angles P-C4'-P energy: -56.007 tors. eta vs tors. theta energy: -78.670 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1294.451887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.451887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.251887 (E_RNA) where: Base-Base interactions energy: -742.979 where: short stacking energy: -309.963 Base-Backbone interact. energy: -1.858 local terms energy: -308.414162 where: bonds (distance) C4'-P energy: -65.288 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -75.679 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1297.160774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.160774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.560774 (E_RNA) where: Base-Base interactions energy: -735.255 where: short stacking energy: -304.699 Base-Backbone interact. energy: 0.106 local terms energy: -324.411927 where: bonds (distance) C4'-P energy: -72.760 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -77.424 flat angles P-C4'-P energy: -50.238 tors. eta vs tors. theta energy: -65.710 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1263.663316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.663316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.263316 (E_RNA) where: Base-Base interactions energy: -713.699 where: short stacking energy: -291.827 Base-Backbone interact. energy: -1.475 local terms energy: -309.089327 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -65.025 flat angles C4'-P-C4' energy: -71.206 flat angles P-C4'-P energy: -43.682 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1594.274105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.274105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.674105 (E_RNA) where: Base-Base interactions energy: -926.970 where: short stacking energy: -400.002 Base-Backbone interact. energy: -1.962 local terms energy: -427.742774 where: bonds (distance) C4'-P energy: -76.039 bonds (distance) P-C4' energy: -81.152 flat angles C4'-P-C4' energy: -92.106 flat angles P-C4'-P energy: -61.669 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1582.935577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.935577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.135577 (E_RNA) where: Base-Base interactions energy: -918.010 where: short stacking energy: -383.688 Base-Backbone interact. energy: 0.870 local terms energy: -420.995789 where: bonds (distance) C4'-P energy: -83.267 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -88.058 flat angles P-C4'-P energy: -60.909 tors. eta vs tors. theta energy: -113.709 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1545.555939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.555939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.555939 (E_RNA) where: Base-Base interactions energy: -900.938 where: short stacking energy: -383.021 Base-Backbone interact. energy: -1.931 local terms energy: -399.686895 where: bonds (distance) C4'-P energy: -77.443 bonds (distance) P-C4' energy: -68.318 flat angles C4'-P-C4' energy: -86.883 flat angles P-C4'-P energy: -54.206 tors. eta vs tors. theta energy: -112.838 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1521.222084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.222084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.422084 (E_RNA) where: Base-Base interactions energy: -882.150 where: short stacking energy: -378.057 Base-Backbone interact. energy: -1.955 local terms energy: -392.317230 where: bonds (distance) C4'-P energy: -76.053 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -81.440 flat angles P-C4'-P energy: -55.385 tors. eta vs tors. theta energy: -112.756 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1397.679167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.679167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.079167 (E_RNA) where: Base-Base interactions energy: -801.865 where: short stacking energy: -324.102 Base-Backbone interact. energy: -3.451 local terms energy: -354.763866 where: bonds (distance) C4'-P energy: -71.581 bonds (distance) P-C4' energy: -70.580 flat angles C4'-P-C4' energy: -74.477 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -90.317 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1361.687810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.687810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.287810 (E_RNA) where: Base-Base interactions energy: -782.141 where: short stacking energy: -332.726 Base-Backbone interact. energy: 2.446 local terms energy: -351.592365 where: bonds (distance) C4'-P energy: -81.960 bonds (distance) P-C4' energy: -72.063 flat angles C4'-P-C4' energy: -60.703 flat angles P-C4'-P energy: -51.856 tors. eta vs tors. theta energy: -85.009 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1312.470126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.470126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.470126 (E_RNA) where: Base-Base interactions energy: -737.913 where: short stacking energy: -313.472 Base-Backbone interact. energy: -0.435 local terms energy: -340.121544 where: bonds (distance) C4'-P energy: -62.752 bonds (distance) P-C4' energy: -73.811 flat angles C4'-P-C4' energy: -69.031 flat angles P-C4'-P energy: -49.995 tors. eta vs tors. theta energy: -84.533 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1292.722041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.722041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.722041 (E_RNA) where: Base-Base interactions energy: -719.289 where: short stacking energy: -319.719 Base-Backbone interact. energy: -0.705 local terms energy: -329.727952 where: bonds (distance) C4'-P energy: -71.055 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -51.359 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1281.696179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.696179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.896179 (E_RNA) where: Base-Base interactions energy: -726.905 where: short stacking energy: -288.187 Base-Backbone interact. energy: 3.741 local terms energy: -313.732679 where: bonds (distance) C4'-P energy: -55.908 bonds (distance) P-C4' energy: -68.116 flat angles C4'-P-C4' energy: -72.820 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -70.478 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1271.771832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.771832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.771832 (E_RNA) where: Base-Base interactions energy: -713.920 where: short stacking energy: -290.853 Base-Backbone interact. energy: -0.426 local terms energy: -314.425709 where: bonds (distance) C4'-P energy: -63.354 bonds (distance) P-C4' energy: -70.100 flat angles C4'-P-C4' energy: -67.270 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1582.596898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.596898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.596898 (E_RNA) where: Base-Base interactions energy: -930.366 where: short stacking energy: -395.709 Base-Backbone interact. energy: -1.972 local terms energy: -407.259128 where: bonds (distance) C4'-P energy: -74.945 bonds (distance) P-C4' energy: -72.167 flat angles C4'-P-C4' energy: -88.433 flat angles P-C4'-P energy: -57.410 tors. eta vs tors. theta energy: -114.304 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1591.495652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.495652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.695652 (E_RNA) where: Base-Base interactions energy: -935.606 where: short stacking energy: -408.840 Base-Backbone interact. energy: -2.350 local terms energy: -408.739645 where: bonds (distance) C4'-P energy: -73.543 bonds (distance) P-C4' energy: -82.822 flat angles C4'-P-C4' energy: -82.579 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -118.958 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1564.896895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.896895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.696895 (E_RNA) where: Base-Base interactions energy: -914.436 where: short stacking energy: -388.823 Base-Backbone interact. energy: -1.934 local terms energy: -407.326275 where: bonds (distance) C4'-P energy: -74.949 bonds (distance) P-C4' energy: -73.628 flat angles C4'-P-C4' energy: -82.453 flat angles P-C4'-P energy: -62.857 tors. eta vs tors. theta energy: -113.439 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1523.735218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.735218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.535218 (E_RNA) where: Base-Base interactions energy: -886.267 where: short stacking energy: -366.709 Base-Backbone interact. energy: -1.873 local terms energy: -394.396052 where: bonds (distance) C4'-P energy: -69.861 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -78.783 flat angles P-C4'-P energy: -68.693 tors. eta vs tors. theta energy: -109.071 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1430.649075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.649075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.649075 (E_RNA) where: Base-Base interactions energy: -830.005 where: short stacking energy: -352.334 Base-Backbone interact. energy: -0.267 local terms energy: -357.376379 where: bonds (distance) C4'-P energy: -61.855 bonds (distance) P-C4' energy: -66.001 flat angles C4'-P-C4' energy: -82.080 flat angles P-C4'-P energy: -53.700 tors. eta vs tors. theta energy: -93.740 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1372.919098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.919098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.319098 (E_RNA) where: Base-Base interactions energy: -785.941 where: short stacking energy: -322.501 Base-Backbone interact. energy: -1.243 local terms energy: -348.135264 where: bonds (distance) C4'-P energy: -69.114 bonds (distance) P-C4' energy: -63.820 flat angles C4'-P-C4' energy: -81.082 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -91.248 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1322.710002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.710002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.710002 (E_RNA) where: Base-Base interactions energy: -740.192 where: short stacking energy: -303.741 Base-Backbone interact. energy: 1.257 local terms energy: -340.775441 where: bonds (distance) C4'-P energy: -67.105 bonds (distance) P-C4' energy: -59.050 flat angles C4'-P-C4' energy: -67.554 flat angles P-C4'-P energy: -56.590 tors. eta vs tors. theta energy: -90.477 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1321.418629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.418629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.218629 (E_RNA) where: Base-Base interactions energy: -751.069 where: short stacking energy: -306.894 Base-Backbone interact. energy: -2.174 local terms energy: -326.975596 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -65.132 flat angles C4'-P-C4' energy: -77.151 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -77.119 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1290.265059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.265059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.665059 (E_RNA) where: Base-Base interactions energy: -727.086 where: short stacking energy: -300.527 Base-Backbone interact. energy: -0.794 local terms energy: -324.784712 where: bonds (distance) C4'-P energy: -55.068 bonds (distance) P-C4' energy: -62.839 flat angles C4'-P-C4' energy: -71.347 flat angles P-C4'-P energy: -55.729 tors. eta vs tors. theta energy: -79.801 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1247.087459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.087459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.087459 (E_RNA) where: Base-Base interactions energy: -696.894 where: short stacking energy: -297.443 Base-Backbone interact. energy: -1.288 local terms energy: -314.904914 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -65.646 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -38.731 tors. eta vs tors. theta energy: -84.113 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1596.332409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.332409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.132409 (E_RNA) where: Base-Base interactions energy: -930.259 where: short stacking energy: -404.265 Base-Backbone interact. energy: -1.740 local terms energy: -423.132983 where: bonds (distance) C4'-P energy: -73.399 bonds (distance) P-C4' energy: -83.284 flat angles C4'-P-C4' energy: -88.979 flat angles P-C4'-P energy: -62.000 tors. eta vs tors. theta energy: -115.470 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1585.123836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.123836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.923836 (E_RNA) where: Base-Base interactions energy: -910.331 where: short stacking energy: -404.790 Base-Backbone interact. energy: -0.692 local terms energy: -432.900422 where: bonds (distance) C4'-P energy: -77.556 bonds (distance) P-C4' energy: -86.681 flat angles C4'-P-C4' energy: -91.301 flat angles P-C4'-P energy: -58.272 tors. eta vs tors. theta energy: -119.090 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1510.959801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.959801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.159801 (E_RNA) where: Base-Base interactions energy: -875.930 where: short stacking energy: -364.237 Base-Backbone interact. energy: -1.659 local terms energy: -397.570582 where: bonds (distance) C4'-P energy: -78.890 bonds (distance) P-C4' energy: -74.949 flat angles C4'-P-C4' energy: -85.482 flat angles P-C4'-P energy: -54.298 tors. eta vs tors. theta energy: -103.950 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1532.886592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.886592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.086592 (E_RNA) where: Base-Base interactions energy: -889.974 where: short stacking energy: -362.571 Base-Backbone interact. energy: -2.963 local terms energy: -404.150280 where: bonds (distance) C4'-P energy: -78.296 bonds (distance) P-C4' energy: -65.255 flat angles C4'-P-C4' energy: -95.937 flat angles P-C4'-P energy: -56.518 tors. eta vs tors. theta energy: -108.146 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1437.698869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.698869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.898869 (E_RNA) where: Base-Base interactions energy: -830.237 where: short stacking energy: -340.877 Base-Backbone interact. energy: -3.240 local terms energy: -359.421355 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -64.715 flat angles C4'-P-C4' energy: -80.647 flat angles P-C4'-P energy: -50.187 tors. eta vs tors. theta energy: -94.662 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1366.932793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.932793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.132793 (E_RNA) where: Base-Base interactions energy: -803.673 where: short stacking energy: -342.915 Base-Backbone interact. energy: -0.104 local terms energy: -327.355422 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -54.937 flat angles C4'-P-C4' energy: -72.199 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -89.641 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1331.896443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.896443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.496443 (E_RNA) where: Base-Base interactions energy: -762.147 where: short stacking energy: -325.924 Base-Backbone interact. energy: -0.117 local terms energy: -330.232972 where: bonds (distance) C4'-P energy: -66.341 bonds (distance) P-C4' energy: -57.911 flat angles C4'-P-C4' energy: -72.734 flat angles P-C4'-P energy: -46.350 tors. eta vs tors. theta energy: -86.897 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1300.404786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.404786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.204786 (E_RNA) where: Base-Base interactions energy: -734.937 where: short stacking energy: -307.299 Base-Backbone interact. energy: -2.045 local terms energy: -322.223201 where: bonds (distance) C4'-P energy: -60.726 bonds (distance) P-C4' energy: -69.742 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -76.326 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1261.745057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.745057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.545057 (E_RNA) where: Base-Base interactions energy: -712.075 where: short stacking energy: -282.481 Base-Backbone interact. energy: -0.434 local terms energy: -308.035898 where: bonds (distance) C4'-P energy: -73.107 bonds (distance) P-C4' energy: -66.288 flat angles C4'-P-C4' energy: -63.676 flat angles P-C4'-P energy: -41.656 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1246.061530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.061530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.061530 (E_RNA) where: Base-Base interactions energy: -711.588 where: short stacking energy: -288.077 Base-Backbone interact. energy: -0.580 local terms energy: -299.892926 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -68.864 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -73.709 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1593.206086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.206086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.206086 (E_RNA) where: Base-Base interactions energy: -920.759 where: short stacking energy: -388.567 Base-Backbone interact. energy: -1.850 local terms energy: -427.596648 where: bonds (distance) C4'-P energy: -86.434 bonds (distance) P-C4' energy: -84.843 flat angles C4'-P-C4' energy: -85.888 flat angles P-C4'-P energy: -57.099 tors. eta vs tors. theta energy: -113.332 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1572.891611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.891611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.891611 (E_RNA) where: Base-Base interactions energy: -915.655 where: short stacking energy: -381.545 Base-Backbone interact. energy: -2.121 local terms energy: -412.115990 where: bonds (distance) C4'-P energy: -89.464 bonds (distance) P-C4' energy: -74.947 flat angles C4'-P-C4' energy: -82.619 flat angles P-C4'-P energy: -45.498 tors. eta vs tors. theta energy: -119.588 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1557.397365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.397365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.397365 (E_RNA) where: Base-Base interactions energy: -892.248 where: short stacking energy: -378.392 Base-Backbone interact. energy: -2.179 local terms energy: -419.971012 where: bonds (distance) C4'-P energy: -78.005 bonds (distance) P-C4' energy: -78.125 flat angles C4'-P-C4' energy: -93.646 flat angles P-C4'-P energy: -56.266 tors. eta vs tors. theta energy: -113.929 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1508.973674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.973674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.773674 (E_RNA) where: Base-Base interactions energy: -865.739 where: short stacking energy: -363.178 Base-Backbone interact. energy: -1.815 local terms energy: -400.219485 where: bonds (distance) C4'-P energy: -76.612 bonds (distance) P-C4' energy: -72.164 flat angles C4'-P-C4' energy: -85.166 flat angles P-C4'-P energy: -61.831 tors. eta vs tors. theta energy: -104.446 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1431.308798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.308798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.508798 (E_RNA) where: Base-Base interactions energy: -837.414 where: short stacking energy: -357.342 Base-Backbone interact. energy: 1.849 local terms energy: -359.944566 where: bonds (distance) C4'-P energy: -67.758 bonds (distance) P-C4' energy: -69.994 flat angles C4'-P-C4' energy: -80.621 flat angles P-C4'-P energy: -44.234 tors. eta vs tors. theta energy: -97.338 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1388.965631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.965631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.765631 (E_RNA) where: Base-Base interactions energy: -790.059 where: short stacking energy: -334.709 Base-Backbone interact. energy: -0.275 local terms energy: -357.431522 where: bonds (distance) C4'-P energy: -70.771 bonds (distance) P-C4' energy: -67.443 flat angles C4'-P-C4' energy: -75.641 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -91.939 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1339.591086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.591086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.791086 (E_RNA) where: Base-Base interactions energy: -750.529 where: short stacking energy: -323.140 Base-Backbone interact. energy: -4.829 local terms energy: -339.433038 where: bonds (distance) C4'-P energy: -69.839 bonds (distance) P-C4' energy: -58.662 flat angles C4'-P-C4' energy: -79.427 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -91.162 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1313.546388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.546388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.146388 (E_RNA) where: Base-Base interactions energy: -712.414 where: short stacking energy: -295.356 Base-Backbone interact. energy: 0.901 local terms energy: -362.634232 where: bonds (distance) C4'-P energy: -63.592 bonds (distance) P-C4' energy: -73.180 flat angles C4'-P-C4' energy: -93.542 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -80.149 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1290.515170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.515170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.315170 (E_RNA) where: Base-Base interactions energy: -742.420 where: short stacking energy: -318.790 Base-Backbone interact. energy: -1.600 local terms energy: -305.294866 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -69.712 flat angles P-C4'-P energy: -50.363 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1239.975037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.975037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.375037 (E_RNA) where: Base-Base interactions energy: -698.594 where: short stacking energy: -285.804 Base-Backbone interact. energy: -1.751 local terms energy: -302.030324 where: bonds (distance) C4'-P energy: -59.008 bonds (distance) P-C4' energy: -61.090 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -80.940 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1601.160426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.160426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.160426 (E_RNA) where: Base-Base interactions energy: -948.270 where: short stacking energy: -412.127 Base-Backbone interact. energy: -1.851 local terms energy: -408.039773 where: bonds (distance) C4'-P energy: -76.513 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -92.886 flat angles P-C4'-P energy: -57.669 tors. eta vs tors. theta energy: -118.758 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1590.237215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.237215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.637215 (E_RNA) where: Base-Base interactions energy: -943.134 where: short stacking energy: -414.827 Base-Backbone interact. energy: -1.007 local terms energy: -408.495637 where: bonds (distance) C4'-P energy: -75.907 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -97.587 flat angles P-C4'-P energy: -54.659 tors. eta vs tors. theta energy: -112.451 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1544.361928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.361928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.561928 (E_RNA) where: Base-Base interactions energy: -900.380 where: short stacking energy: -379.786 Base-Backbone interact. energy: -2.170 local terms energy: -397.012524 where: bonds (distance) C4'-P energy: -71.952 bonds (distance) P-C4' energy: -65.631 flat angles C4'-P-C4' energy: -80.851 flat angles P-C4'-P energy: -61.128 tors. eta vs tors. theta energy: -117.450 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1506.113504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.113504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.913504 (E_RNA) where: Base-Base interactions energy: -867.569 where: short stacking energy: -361.730 Base-Backbone interact. energy: -2.483 local terms energy: -394.861711 where: bonds (distance) C4'-P energy: -68.059 bonds (distance) P-C4' energy: -79.473 flat angles C4'-P-C4' energy: -77.800 flat angles P-C4'-P energy: -60.121 tors. eta vs tors. theta energy: -109.408 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1418.018365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.018365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.818365 (E_RNA) where: Base-Base interactions energy: -812.104 where: short stacking energy: -351.923 Base-Backbone interact. energy: 3.679 local terms energy: -368.392948 where: bonds (distance) C4'-P energy: -68.191 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -79.908 flat angles P-C4'-P energy: -58.032 tors. eta vs tors. theta energy: -97.299 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1363.291470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.291470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.691470 (E_RNA) where: Base-Base interactions energy: -768.982 where: short stacking energy: -330.851 Base-Backbone interact. energy: -1.548 local terms energy: -355.162423 where: bonds (distance) C4'-P energy: -61.395 bonds (distance) P-C4' energy: -78.355 flat angles C4'-P-C4' energy: -76.825 flat angles P-C4'-P energy: -51.270 tors. eta vs tors. theta energy: -87.318 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1357.679060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.679060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.679060 (E_RNA) where: Base-Base interactions energy: -774.575 where: short stacking energy: -319.283 Base-Backbone interact. energy: -4.676 local terms energy: -335.427360 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -66.341 flat angles C4'-P-C4' energy: -77.162 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -95.233 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1323.669769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.669769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.469769 (E_RNA) where: Base-Base interactions energy: -762.196 where: short stacking energy: -327.935 Base-Backbone interact. energy: -0.711 local terms energy: -319.562246 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -67.464 flat angles C4'-P-C4' energy: -67.892 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -90.228 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1253.525956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.525956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.325956 (E_RNA) where: Base-Base interactions energy: -700.635 where: short stacking energy: -279.880 Base-Backbone interact. energy: 1.827 local terms energy: -313.517263 where: bonds (distance) C4'-P energy: -64.578 bonds (distance) P-C4' energy: -62.462 flat angles C4'-P-C4' energy: -72.879 flat angles P-C4'-P energy: -47.173 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1281.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.507937 (E_RNA) where: Base-Base interactions energy: -695.878 where: short stacking energy: -291.465 Base-Backbone interact. energy: -2.568 local terms energy: -338.061765 where: bonds (distance) C4'-P energy: -69.271 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -79.785 flat angles P-C4'-P energy: -49.773 tors. eta vs tors. theta energy: -80.493 Dist. restrs. and SS energy: -244.800 (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: 297 Temperature: 0.900000 Total energy: -1606.917555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.917555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.317555 (E_RNA) where: Base-Base interactions energy: -953.425 where: short stacking energy: -396.239 Base-Backbone interact. energy: -3.694 local terms energy: -412.199005 where: bonds (distance) C4'-P energy: -80.197 bonds (distance) P-C4' energy: -77.309 flat angles C4'-P-C4' energy: -84.704 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -109.691 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1575.624230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.624230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.624230 (E_RNA) where: Base-Base interactions energy: -900.394 where: short stacking energy: -385.656 Base-Backbone interact. energy: 0.712 local terms energy: -432.942583 where: bonds (distance) C4'-P energy: -83.134 bonds (distance) P-C4' energy: -78.710 flat angles C4'-P-C4' energy: -87.811 flat angles P-C4'-P energy: -59.149 tors. eta vs tors. theta energy: -124.139 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1551.866902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.866902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.866902 (E_RNA) where: Base-Base interactions energy: -922.412 where: short stacking energy: -385.084 Base-Backbone interact. energy: -0.081 local terms energy: -386.373431 where: bonds (distance) C4'-P energy: -63.275 bonds (distance) P-C4' energy: -65.533 flat angles C4'-P-C4' energy: -87.618 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -116.612 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1501.158577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.158577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.958577 (E_RNA) where: Base-Base interactions energy: -862.880 where: short stacking energy: -365.006 Base-Backbone interact. energy: -1.621 local terms energy: -395.458165 where: bonds (distance) C4'-P energy: -66.142 bonds (distance) P-C4' energy: -73.610 flat angles C4'-P-C4' energy: -80.319 flat angles P-C4'-P energy: -64.279 tors. eta vs tors. theta energy: -111.109 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1398.738494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.738494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.538494 (E_RNA) where: Base-Base interactions energy: -786.894 where: short stacking energy: -329.792 Base-Backbone interact. energy: -0.350 local terms energy: -370.293716 where: bonds (distance) C4'-P energy: -64.761 bonds (distance) P-C4' energy: -74.768 flat angles C4'-P-C4' energy: -78.716 flat angles P-C4'-P energy: -58.724 tors. eta vs tors. theta energy: -93.324 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1375.903271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.903271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.503271 (E_RNA) where: Base-Base interactions energy: -794.099 where: short stacking energy: -340.317 Base-Backbone interact. energy: -1.638 local terms energy: -340.766425 where: bonds (distance) C4'-P energy: -56.372 bonds (distance) P-C4' energy: -67.074 flat angles C4'-P-C4' energy: -69.856 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -99.883 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1330.361579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.361579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.161579 (E_RNA) where: Base-Base interactions energy: -759.037 where: short stacking energy: -307.266 Base-Backbone interact. energy: 1.079 local terms energy: -331.203625 where: bonds (distance) C4'-P energy: -58.116 bonds (distance) P-C4' energy: -75.212 flat angles C4'-P-C4' energy: -70.912 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1307.451158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.251158 (E_RNA) where: Base-Base interactions energy: -743.395 where: short stacking energy: -304.155 Base-Backbone interact. energy: 0.193 local terms energy: -323.049479 where: bonds (distance) C4'-P energy: -64.703 bonds (distance) P-C4' energy: -70.938 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -40.630 tors. eta vs tors. theta energy: -79.930 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1263.915276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.915276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.515276 (E_RNA) where: Base-Base interactions energy: -706.875 where: short stacking energy: -296.664 Base-Backbone interact. energy: 1.941 local terms energy: -319.580664 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -70.875 flat angles C4'-P-C4' energy: -73.942 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -79.136 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1207.036937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.036937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.836937 (E_RNA) where: Base-Base interactions energy: -678.703 where: short stacking energy: -288.691 Base-Backbone interact. energy: 2.486 local terms energy: -289.619996 where: bonds (distance) C4'-P energy: -54.768 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -74.592 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1605.091869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.091869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.091869 (E_RNA) where: Base-Base interactions energy: -935.665 where: short stacking energy: -403.703 Base-Backbone interact. energy: -1.683 local terms energy: -424.744345 where: bonds (distance) C4'-P energy: -74.629 bonds (distance) P-C4' energy: -78.481 flat angles C4'-P-C4' energy: -91.841 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -119.376 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1589.801683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.801683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.601683 (E_RNA) where: Base-Base interactions energy: -937.288 where: short stacking energy: -387.224 Base-Backbone interact. energy: -2.874 local terms energy: -408.440366 where: bonds (distance) C4'-P energy: -77.352 bonds (distance) P-C4' energy: -79.525 flat angles C4'-P-C4' energy: -86.513 flat angles P-C4'-P energy: -60.117 tors. eta vs tors. theta energy: -104.933 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1544.426560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.426560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.426560 (E_RNA) where: Base-Base interactions energy: -896.210 where: short stacking energy: -380.739 Base-Backbone interact. energy: -1.152 local terms energy: -404.065240 where: bonds (distance) C4'-P energy: -71.045 bonds (distance) P-C4' energy: -71.155 flat angles C4'-P-C4' energy: -92.815 flat angles P-C4'-P energy: -61.466 tors. eta vs tors. theta energy: -107.584 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1515.953094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.953094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.953094 (E_RNA) where: Base-Base interactions energy: -877.596 where: short stacking energy: -381.760 Base-Backbone interact. energy: -0.563 local terms energy: -394.793352 where: bonds (distance) C4'-P energy: -77.578 bonds (distance) P-C4' energy: -66.653 flat angles C4'-P-C4' energy: -77.328 flat angles P-C4'-P energy: -66.121 tors. eta vs tors. theta energy: -107.113 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1431.455707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.455707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.055707 (E_RNA) where: Base-Base interactions energy: -822.604 where: short stacking energy: -351.436 Base-Backbone interact. energy: -3.263 local terms energy: -366.189209 where: bonds (distance) C4'-P energy: -64.880 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -84.153 flat angles P-C4'-P energy: -55.808 tors. eta vs tors. theta energy: -104.272 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1377.096226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.096226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.496226 (E_RNA) where: Base-Base interactions energy: -768.856 where: short stacking energy: -316.813 Base-Backbone interact. energy: -1.685 local terms energy: -368.954715 where: bonds (distance) C4'-P energy: -78.450 bonds (distance) P-C4' energy: -76.111 flat angles C4'-P-C4' energy: -77.431 flat angles P-C4'-P energy: -43.982 tors. eta vs tors. theta energy: -92.980 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1327.650348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.650348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.450348 (E_RNA) where: Base-Base interactions energy: -763.333 where: short stacking energy: -316.429 Base-Backbone interact. energy: -0.832 local terms energy: -322.284689 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -61.504 flat angles C4'-P-C4' energy: -66.807 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -89.097 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1300.081214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.081214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.881214 (E_RNA) where: Base-Base interactions energy: -728.434 where: short stacking energy: -311.070 Base-Backbone interact. energy: -1.861 local terms energy: -328.585627 where: bonds (distance) C4'-P energy: -65.601 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -81.919 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1257.237827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.237827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.837827 (E_RNA) where: Base-Base interactions energy: -707.423 where: short stacking energy: -285.864 Base-Backbone interact. energy: -1.675 local terms energy: -308.739381 where: bonds (distance) C4'-P energy: -70.494 bonds (distance) P-C4' energy: -58.616 flat angles C4'-P-C4' energy: -73.560 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1248.299067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.299067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.299067 (E_RNA) where: Base-Base interactions energy: -698.205 where: short stacking energy: -281.814 Base-Backbone interact. energy: -1.241 local terms energy: -314.853120 where: bonds (distance) C4'-P energy: -65.985 bonds (distance) P-C4' energy: -73.934 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1600.381537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.381537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.581537 (E_RNA) where: Base-Base interactions energy: -924.922 where: short stacking energy: -396.131 Base-Backbone interact. energy: -4.218 local terms energy: -426.441682 where: bonds (distance) C4'-P energy: -79.955 bonds (distance) P-C4' energy: -76.217 flat angles C4'-P-C4' energy: -86.738 flat angles P-C4'-P energy: -66.507 tors. eta vs tors. theta energy: -117.025 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1585.334980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.334980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.134980 (E_RNA) where: Base-Base interactions energy: -928.206 where: short stacking energy: -377.153 Base-Backbone interact. energy: -4.656 local terms energy: -411.272812 where: bonds (distance) C4'-P energy: -73.155 bonds (distance) P-C4' energy: -76.165 flat angles C4'-P-C4' energy: -89.211 flat angles P-C4'-P energy: -63.287 tors. eta vs tors. theta energy: -109.455 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1555.299690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.299690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.299690 (E_RNA) where: Base-Base interactions energy: -905.954 where: short stacking energy: -386.677 Base-Backbone interact. energy: -3.519 local terms energy: -402.826136 where: bonds (distance) C4'-P energy: -65.343 bonds (distance) P-C4' energy: -71.699 flat angles C4'-P-C4' energy: -85.322 flat angles P-C4'-P energy: -64.675 tors. eta vs tors. theta energy: -115.787 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1507.971157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.971157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.971157 (E_RNA) where: Base-Base interactions energy: -861.572 where: short stacking energy: -370.389 Base-Backbone interact. energy: -0.912 local terms energy: -402.486349 where: bonds (distance) C4'-P energy: -62.791 bonds (distance) P-C4' energy: -81.317 flat angles C4'-P-C4' energy: -88.687 flat angles P-C4'-P energy: -57.851 tors. eta vs tors. theta energy: -111.841 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1424.032479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.032479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.432479 (E_RNA) where: Base-Base interactions energy: -812.899 where: short stacking energy: -332.055 Base-Backbone interact. energy: -2.238 local terms energy: -371.295158 where: bonds (distance) C4'-P energy: -72.542 bonds (distance) P-C4' energy: -69.698 flat angles C4'-P-C4' energy: -85.296 flat angles P-C4'-P energy: -52.726 tors. eta vs tors. theta energy: -91.033 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1392.821321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.821321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.221321 (E_RNA) where: Base-Base interactions energy: -784.755 where: short stacking energy: -335.925 Base-Backbone interact. energy: -0.021 local terms energy: -370.445605 where: bonds (distance) C4'-P energy: -72.492 bonds (distance) P-C4' energy: -77.204 flat angles C4'-P-C4' energy: -80.628 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -89.436 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1322.884853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.884853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.684853 (E_RNA) where: Base-Base interactions energy: -737.802 where: short stacking energy: -307.474 Base-Backbone interact. energy: -1.992 local terms energy: -341.890755 where: bonds (distance) C4'-P energy: -66.620 bonds (distance) P-C4' energy: -68.889 flat angles C4'-P-C4' energy: -69.568 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -83.550 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1324.189245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.189245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.789245 (E_RNA) where: Base-Base interactions energy: -768.740 where: short stacking energy: -309.571 Base-Backbone interact. energy: -2.630 local terms energy: -313.419015 where: bonds (distance) C4'-P energy: -61.489 bonds (distance) P-C4' energy: -66.549 flat angles C4'-P-C4' energy: -68.019 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -78.834 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1261.901894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.901894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.701894 (E_RNA) where: Base-Base interactions energy: -703.108 where: short stacking energy: -268.473 Base-Backbone interact. energy: -0.481 local terms energy: -317.112449 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -72.351 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1236.978288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.978288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.178288 (E_RNA) where: Base-Base interactions energy: -683.065 where: short stacking energy: -285.060 Base-Backbone interact. energy: 1.569 local terms energy: -319.681639 where: bonds (distance) C4'-P energy: -54.328 bonds (distance) P-C4' energy: -68.449 flat angles C4'-P-C4' energy: -73.010 flat angles P-C4'-P energy: -45.147 tors. eta vs tors. theta energy: -78.748 Dist. restrs. and SS energy: -235.800 (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: 300 Temperature: 0.900000 Total energy: -1592.844748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.844748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.644748 (E_RNA) where: Base-Base interactions energy: -934.190 where: short stacking energy: -402.194 Base-Backbone interact. energy: -1.928 local terms energy: -415.526497 where: bonds (distance) C4'-P energy: -70.741 bonds (distance) P-C4' energy: -79.979 flat angles C4'-P-C4' energy: -88.769 flat angles P-C4'-P energy: -63.217 tors. eta vs tors. theta energy: -112.820 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1595.713633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.713633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.513633 (E_RNA) where: Base-Base interactions energy: -946.546 where: short stacking energy: -397.855 Base-Backbone interact. energy: -2.758 local terms energy: -405.210413 where: bonds (distance) C4'-P energy: -68.412 bonds (distance) P-C4' energy: -77.729 flat angles C4'-P-C4' energy: -85.901 flat angles P-C4'-P energy: -61.468 tors. eta vs tors. theta energy: -111.700 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1557.169161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.169161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.369161 (E_RNA) where: Base-Base interactions energy: -910.074 where: short stacking energy: -394.819 Base-Backbone interact. energy: 2.371 local terms energy: -413.665819 where: bonds (distance) C4'-P energy: -77.414 bonds (distance) P-C4' energy: -64.247 flat angles C4'-P-C4' energy: -88.766 flat angles P-C4'-P energy: -62.863 tors. eta vs tors. theta energy: -120.375 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1509.333046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.333046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.133046 (E_RNA) where: Base-Base interactions energy: -849.556 where: short stacking energy: -354.832 Base-Backbone interact. energy: -1.365 local terms energy: -417.211972 where: bonds (distance) C4'-P energy: -77.205 bonds (distance) P-C4' energy: -85.618 flat angles C4'-P-C4' energy: -87.746 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -109.957 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1414.028954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.028954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.428954 (E_RNA) where: Base-Base interactions energy: -800.932 where: short stacking energy: -345.875 Base-Backbone interact. energy: -3.428 local terms energy: -372.068651 where: bonds (distance) C4'-P energy: -68.668 bonds (distance) P-C4' energy: -67.754 flat angles C4'-P-C4' energy: -88.720 flat angles P-C4'-P energy: -53.184 tors. eta vs tors. theta energy: -93.742 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1380.952620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.952620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.952620 (E_RNA) where: Base-Base interactions energy: -784.386 where: short stacking energy: -332.765 Base-Backbone interact. energy: -4.776 local terms energy: -348.790909 where: bonds (distance) C4'-P energy: -67.090 bonds (distance) P-C4' energy: -62.163 flat angles C4'-P-C4' energy: -73.862 flat angles P-C4'-P energy: -53.984 tors. eta vs tors. theta energy: -91.691 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1330.045812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.045812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.645812 (E_RNA) where: Base-Base interactions energy: -740.307 where: short stacking energy: -303.737 Base-Backbone interact. energy: -4.175 local terms energy: -346.163904 where: bonds (distance) C4'-P energy: -70.754 bonds (distance) P-C4' energy: -69.417 flat angles C4'-P-C4' energy: -74.939 flat angles P-C4'-P energy: -46.208 tors. eta vs tors. theta energy: -84.846 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1300.762900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.762900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.562900 (E_RNA) where: Base-Base interactions energy: -745.479 where: short stacking energy: -322.364 Base-Backbone interact. energy: -2.686 local terms energy: -311.397969 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -51.661 flat angles C4'-P-C4' energy: -72.847 flat angles P-C4'-P energy: -46.866 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1246.965471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.965471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.765471 (E_RNA) where: Base-Base interactions energy: -711.351 where: short stacking energy: -298.478 Base-Backbone interact. energy: -1.774 local terms energy: -301.640394 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -60.603 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -86.995 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1254.904297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.904297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.704297 (E_RNA) where: Base-Base interactions energy: -691.703 where: short stacking energy: -279.762 Base-Backbone interact. energy: -0.314 local terms energy: -321.686852 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -71.514 flat angles C4'-P-C4' energy: -73.959 flat angles P-C4'-P energy: -44.832 tors. eta vs tors. theta energy: -75.944 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1614.025043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.025043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.625043 (E_RNA) where: Base-Base interactions energy: -949.363 where: short stacking energy: -405.545 Base-Backbone interact. energy: -1.654 local terms energy: -423.608266 where: bonds (distance) C4'-P energy: -78.326 bonds (distance) P-C4' energy: -76.751 flat angles C4'-P-C4' energy: -94.773 flat angles P-C4'-P energy: -60.973 tors. eta vs tors. theta energy: -112.785 Dist. restrs. and SS energy: -239.400 (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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1568.189673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.189673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.189673 (E_RNA) where: Base-Base interactions energy: -907.195 where: short stacking energy: -391.555 Base-Backbone interact. energy: -3.460 local terms energy: -414.534920 where: bonds (distance) C4'-P energy: -73.739 bonds (distance) P-C4' energy: -78.885 flat angles C4'-P-C4' energy: -88.843 flat angles P-C4'-P energy: -55.844 tors. eta vs tors. theta energy: -117.224 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1550.047717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.047717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.247717 (E_RNA) where: Base-Base interactions energy: -908.907 where: short stacking energy: -378.778 Base-Backbone interact. energy: -1.262 local terms energy: -395.079491 where: bonds (distance) C4'-P energy: -65.159 bonds (distance) P-C4' energy: -82.268 flat angles C4'-P-C4' energy: -85.782 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -108.546 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1489.306501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.306501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.906501 (E_RNA) where: Base-Base interactions energy: -874.667 where: short stacking energy: -371.844 Base-Backbone interact. energy: -2.349 local terms energy: -372.890320 where: bonds (distance) C4'-P energy: -61.468 bonds (distance) P-C4' energy: -66.833 flat angles C4'-P-C4' energy: -82.370 flat angles P-C4'-P energy: -64.112 tors. eta vs tors. theta energy: -98.107 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1441.471764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.471764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.671764 (E_RNA) where: Base-Base interactions energy: -817.558 where: short stacking energy: -355.371 Base-Backbone interact. energy: -0.579 local terms energy: -387.534549 where: bonds (distance) C4'-P energy: -68.056 bonds (distance) P-C4' energy: -77.535 flat angles C4'-P-C4' energy: -80.747 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -100.115 Dist. restrs. and SS energy: -235.800 (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: 301 Temperature: 1.150000 Total energy: -1363.389426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.389426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.589426 (E_RNA) where: Base-Base interactions energy: -796.536 where: short stacking energy: -329.946 Base-Backbone interact. energy: 1.166 local terms energy: -332.219037 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -64.453 flat angles C4'-P-C4' energy: -80.684 flat angles P-C4'-P energy: -52.713 tors. eta vs tors. theta energy: -92.539 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1339.259532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.259532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.859532 (E_RNA) where: Base-Base interactions energy: -757.360 where: short stacking energy: -316.449 Base-Backbone interact. energy: -2.866 local terms energy: -339.633339 where: bonds (distance) C4'-P energy: -73.818 bonds (distance) P-C4' energy: -73.834 flat angles C4'-P-C4' energy: -75.239 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -72.380 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1321.411625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.411625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.211625 (E_RNA) where: Base-Base interactions energy: -724.045 where: short stacking energy: -313.557 Base-Backbone interact. energy: -0.824 local terms energy: -355.342708 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -75.341 flat angles C4'-P-C4' energy: -88.100 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -87.008 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1264.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.190009 (E_RNA) where: Base-Base interactions energy: -702.407 where: short stacking energy: -294.072 Base-Backbone interact. energy: 0.512 local terms energy: -325.295098 where: bonds (distance) C4'-P energy: -64.058 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -72.599 flat angles P-C4'-P energy: -51.305 tors. eta vs tors. theta energy: -70.336 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1287.448377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.448377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.048377 (E_RNA) where: Base-Base interactions energy: -733.697 where: short stacking energy: -300.974 Base-Backbone interact. energy: -3.105 local terms energy: -311.247034 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -58.891 flat angles C4'-P-C4' energy: -76.338 flat angles P-C4'-P energy: -43.247 tors. eta vs tors. theta energy: -75.557 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1621.638411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.638411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.638411 (E_RNA) where: Base-Base interactions energy: -946.318 where: short stacking energy: -403.215 Base-Backbone interact. energy: -2.787 local terms energy: -429.533783 where: bonds (distance) C4'-P energy: -77.323 bonds (distance) P-C4' energy: -75.861 flat angles C4'-P-C4' energy: -95.029 flat angles P-C4'-P energy: -64.867 tors. eta vs tors. theta energy: -116.454 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1581.912269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.912269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.712269 (E_RNA) where: Base-Base interactions energy: -928.026 where: short stacking energy: -402.303 Base-Backbone interact. energy: 0.664 local terms energy: -413.349512 where: bonds (distance) C4'-P energy: -70.257 bonds (distance) P-C4' energy: -76.457 flat angles C4'-P-C4' energy: -87.550 flat angles P-C4'-P energy: -57.683 tors. eta vs tors. theta energy: -121.403 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1550.633547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.633547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.833547 (E_RNA) where: Base-Base interactions energy: -895.384 where: short stacking energy: -397.509 Base-Backbone interact. energy: -0.848 local terms energy: -409.601911 where: bonds (distance) C4'-P energy: -68.534 bonds (distance) P-C4' energy: -76.096 flat angles C4'-P-C4' energy: -90.087 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -115.179 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1493.160468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.160468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.560468 (E_RNA) where: Base-Base interactions energy: -868.250 where: short stacking energy: -357.075 Base-Backbone interact. energy: -2.653 local terms energy: -384.657170 where: bonds (distance) C4'-P energy: -69.047 bonds (distance) P-C4' energy: -70.793 flat angles C4'-P-C4' energy: -75.807 flat angles P-C4'-P energy: -66.025 tors. eta vs tors. theta energy: -102.986 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1434.416766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.416766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.616766 (E_RNA) where: Base-Base interactions energy: -834.032 where: short stacking energy: -351.651 Base-Backbone interact. energy: -4.776 local terms energy: -350.808281 where: bonds (distance) C4'-P energy: -71.641 bonds (distance) P-C4' energy: -52.795 flat angles C4'-P-C4' energy: -79.856 flat angles P-C4'-P energy: -56.866 tors. eta vs tors. theta energy: -89.651 Dist. restrs. and SS energy: -244.800 (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: 302 Temperature: 1.150000 Total energy: -1361.496027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.496027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.896027 (E_RNA) where: Base-Base interactions energy: -780.969 where: short stacking energy: -326.744 Base-Backbone interact. energy: -0.120 local terms energy: -342.807222 where: bonds (distance) C4'-P energy: -71.903 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -78.600 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -89.185 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1343.271711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.271711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.271711 (E_RNA) where: Base-Base interactions energy: -757.094 where: short stacking energy: -312.782 Base-Backbone interact. energy: -2.230 local terms energy: -340.947848 where: bonds (distance) C4'-P energy: -57.185 bonds (distance) P-C4' energy: -75.230 flat angles C4'-P-C4' energy: -76.306 flat angles P-C4'-P energy: -42.932 tors. eta vs tors. theta energy: -89.294 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1287.021292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.021292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.821292 (E_RNA) where: Base-Base interactions energy: -712.375 where: short stacking energy: -293.297 Base-Backbone interact. energy: -2.532 local terms energy: -330.914044 where: bonds (distance) C4'-P energy: -80.021 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -45.441 tors. eta vs tors. theta energy: -72.994 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1291.613957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.613957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.813957 (E_RNA) where: Base-Base interactions energy: -712.073 where: short stacking energy: -275.196 Base-Backbone interact. energy: -3.919 local terms energy: -330.822343 where: bonds (distance) C4'-P energy: -64.519 bonds (distance) P-C4' energy: -77.403 flat angles C4'-P-C4' energy: -77.170 flat angles P-C4'-P energy: -43.193 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1245.617293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.617293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.217293 (E_RNA) where: Base-Base interactions energy: -698.924 where: short stacking energy: -284.151 Base-Backbone interact. energy: -0.368 local terms energy: -306.925194 where: bonds (distance) C4'-P energy: -67.781 bonds (distance) P-C4' energy: -68.587 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -74.278 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1607.157366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.157366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.557366 (E_RNA) where: Base-Base interactions energy: -942.225 where: short stacking energy: -405.832 Base-Backbone interact. energy: -2.148 local terms energy: -425.184563 where: bonds (distance) C4'-P energy: -75.884 bonds (distance) P-C4' energy: -80.103 flat angles C4'-P-C4' energy: -91.948 flat angles P-C4'-P energy: -56.017 tors. eta vs tors. theta energy: -121.232 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1563.672755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.672755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.672755 (E_RNA) where: Base-Base interactions energy: -916.423 where: short stacking energy: -397.634 Base-Backbone interact. energy: -3.544 local terms energy: -400.704918 where: bonds (distance) C4'-P energy: -68.594 bonds (distance) P-C4' energy: -82.749 flat angles C4'-P-C4' energy: -87.031 flat angles P-C4'-P energy: -56.345 tors. eta vs tors. theta energy: -105.986 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1528.624019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.624019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.624019 (E_RNA) where: Base-Base interactions energy: -895.812 where: short stacking energy: -387.620 Base-Backbone interact. energy: -2.452 local terms energy: -387.360041 where: bonds (distance) C4'-P energy: -65.428 bonds (distance) P-C4' energy: -67.108 flat angles C4'-P-C4' energy: -88.672 flat angles P-C4'-P energy: -54.621 tors. eta vs tors. theta energy: -111.530 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1469.012208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.012208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.212208 (E_RNA) where: Base-Base interactions energy: -856.748 where: short stacking energy: -362.854 Base-Backbone interact. energy: 0.099 local terms energy: -376.563959 where: bonds (distance) C4'-P energy: -61.213 bonds (distance) P-C4' energy: -76.927 flat angles C4'-P-C4' energy: -82.651 flat angles P-C4'-P energy: -58.410 tors. eta vs tors. theta energy: -97.362 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1446.280951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.280951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.480951 (E_RNA) where: Base-Base interactions energy: -826.440 where: short stacking energy: -336.007 Base-Backbone interact. energy: -2.584 local terms energy: -372.456554 where: bonds (distance) C4'-P energy: -70.485 bonds (distance) P-C4' energy: -70.449 flat angles C4'-P-C4' energy: -81.690 flat angles P-C4'-P energy: -48.547 tors. eta vs tors. theta energy: -101.285 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1346.460291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.460291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.260291 (E_RNA) where: Base-Base interactions energy: -765.278 where: short stacking energy: -328.450 Base-Backbone interact. energy: -1.228 local terms energy: -338.754297 where: bonds (distance) C4'-P energy: -62.701 bonds (distance) P-C4' energy: -61.701 flat angles C4'-P-C4' energy: -83.729 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -85.323 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1320.644001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.644001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.044001 (E_RNA) where: Base-Base interactions energy: -754.313 where: short stacking energy: -324.079 Base-Backbone interact. energy: 1.424 local terms energy: -330.155274 where: bonds (distance) C4'-P energy: -65.853 bonds (distance) P-C4' energy: -62.636 flat angles C4'-P-C4' energy: -75.410 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -81.585 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1307.433219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.433219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.833219 (E_RNA) where: Base-Base interactions energy: -737.960 where: short stacking energy: -291.828 Base-Backbone interact. energy: -2.304 local terms energy: -329.569112 where: bonds (distance) C4'-P energy: -56.049 bonds (distance) P-C4' energy: -62.523 flat angles C4'-P-C4' energy: -82.656 flat angles P-C4'-P energy: -55.609 tors. eta vs tors. theta energy: -72.733 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1284.683896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.683896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.083896 (E_RNA) where: Base-Base interactions energy: -738.556 where: short stacking energy: -299.003 Base-Backbone interact. energy: -1.222 local terms energy: -307.306064 where: bonds (distance) C4'-P energy: -56.291 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -73.743 flat angles P-C4'-P energy: -50.942 tors. eta vs tors. theta energy: -74.951 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1227.897212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.897212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.297212 (E_RNA) where: Base-Base interactions energy: -690.228 where: short stacking energy: -280.887 Base-Backbone interact. energy: 0.213 local terms energy: -300.281874 where: bonds (distance) C4'-P energy: -64.978 bonds (distance) P-C4' energy: -61.050 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1617.866855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.866855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.866855 (E_RNA) where: Base-Base interactions energy: -958.960 where: short stacking energy: -398.159 Base-Backbone interact. energy: -1.182 local terms energy: -414.724647 where: bonds (distance) C4'-P energy: -70.366 bonds (distance) P-C4' energy: -80.014 flat angles C4'-P-C4' energy: -88.465 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -115.056 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1542.561689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.561689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.561689 (E_RNA) where: Base-Base interactions energy: -888.626 where: short stacking energy: -382.249 Base-Backbone interact. energy: -2.095 local terms energy: -408.841315 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -77.410 flat angles C4'-P-C4' energy: -93.396 flat angles P-C4'-P energy: -59.069 tors. eta vs tors. theta energy: -112.171 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1544.228832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.228832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.028832 (E_RNA) where: Base-Base interactions energy: -904.077 where: short stacking energy: -387.630 Base-Backbone interact. energy: -6.330 local terms energy: -392.621529 where: bonds (distance) C4'-P energy: -74.972 bonds (distance) P-C4' energy: -67.596 flat angles C4'-P-C4' energy: -86.568 flat angles P-C4'-P energy: -50.110 tors. eta vs tors. theta energy: -113.376 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1494.787551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.787551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.387551 (E_RNA) where: Base-Base interactions energy: -852.087 where: short stacking energy: -357.990 Base-Backbone interact. energy: -1.855 local terms energy: -401.445197 where: bonds (distance) C4'-P energy: -75.111 bonds (distance) P-C4' energy: -82.124 flat angles C4'-P-C4' energy: -79.502 flat angles P-C4'-P energy: -63.005 tors. eta vs tors. theta energy: -101.702 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1442.932442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.932442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.932442 (E_RNA) where: Base-Base interactions energy: -837.873 where: short stacking energy: -354.945 Base-Backbone interact. energy: -3.534 local terms energy: -358.525875 where: bonds (distance) C4'-P energy: -61.618 bonds (distance) P-C4' energy: -61.445 flat angles C4'-P-C4' energy: -81.854 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -105.711 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1378.789977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.789977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.789977 (E_RNA) where: Base-Base interactions energy: -777.810 where: short stacking energy: -337.102 Base-Backbone interact. energy: -1.026 local terms energy: -356.954446 where: bonds (distance) C4'-P energy: -69.735 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -82.165 flat angles P-C4'-P energy: -55.351 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1364.120026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.120026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.320026 (E_RNA) where: Base-Base interactions energy: -773.528 where: short stacking energy: -325.183 Base-Backbone interact. energy: -1.092 local terms energy: -344.699527 where: bonds (distance) C4'-P energy: -63.528 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -75.750 flat angles P-C4'-P energy: -50.932 tors. eta vs tors. theta energy: -87.492 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1307.929609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.929609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.729609 (E_RNA) where: Base-Base interactions energy: -737.059 where: short stacking energy: -300.499 Base-Backbone interact. energy: -1.013 local terms energy: -328.657700 where: bonds (distance) C4'-P energy: -60.088 bonds (distance) P-C4' energy: -68.048 flat angles C4'-P-C4' energy: -71.483 flat angles P-C4'-P energy: -52.345 tors. eta vs tors. theta energy: -76.694 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1270.490196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.490196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.690196 (E_RNA) where: Base-Base interactions energy: -728.611 where: short stacking energy: -300.986 Base-Backbone interact. energy: -2.272 local terms energy: -303.807491 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -52.816 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -59.221 tors. eta vs tors. theta energy: -69.295 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1260.503398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.503398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.303398 (E_RNA) where: Base-Base interactions energy: -724.443 where: short stacking energy: -285.915 Base-Backbone interact. energy: -2.193 local terms energy: -292.667157 where: bonds (distance) C4'-P energy: -71.091 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -65.785 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -71.666 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1611.533697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.533697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.733697 (E_RNA) where: Base-Base interactions energy: -931.798 where: short stacking energy: -403.784 Base-Backbone interact. energy: -2.470 local terms energy: -432.465935 where: bonds (distance) C4'-P energy: -81.825 bonds (distance) P-C4' energy: -78.512 flat angles C4'-P-C4' energy: -88.849 flat angles P-C4'-P energy: -61.401 tors. eta vs tors. theta energy: -121.879 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1582.666145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.666145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.666145 (E_RNA) where: Base-Base interactions energy: -917.559 where: short stacking energy: -391.763 Base-Backbone interact. energy: -1.620 local terms energy: -420.487780 where: bonds (distance) C4'-P energy: -73.068 bonds (distance) P-C4' energy: -80.154 flat angles C4'-P-C4' energy: -90.878 flat angles P-C4'-P energy: -57.211 tors. eta vs tors. theta energy: -119.177 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1515.335904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.335904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.335904 (E_RNA) where: Base-Base interactions energy: -883.871 where: short stacking energy: -363.501 Base-Backbone interact. energy: -0.979 local terms energy: -387.485981 where: bonds (distance) C4'-P energy: -61.745 bonds (distance) P-C4' energy: -71.558 flat angles C4'-P-C4' energy: -78.444 flat angles P-C4'-P energy: -65.446 tors. eta vs tors. theta energy: -110.293 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1507.024842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.024842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.824842 (E_RNA) where: Base-Base interactions energy: -879.619 where: short stacking energy: -374.529 Base-Backbone interact. energy: -1.626 local terms energy: -384.580152 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -73.064 flat angles C4'-P-C4' energy: -82.414 flat angles P-C4'-P energy: -53.381 tors. eta vs tors. theta energy: -113.608 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1424.720030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.720030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.720030 (E_RNA) where: Base-Base interactions energy: -807.688 where: short stacking energy: -334.535 Base-Backbone interact. energy: -3.401 local terms energy: -370.631792 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -62.548 flat angles C4'-P-C4' energy: -87.024 flat angles P-C4'-P energy: -56.383 tors. eta vs tors. theta energy: -100.899 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1374.973260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.973260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.573260 (E_RNA) where: Base-Base interactions energy: -780.244 where: short stacking energy: -325.157 Base-Backbone interact. energy: -0.780 local terms energy: -354.548890 where: bonds (distance) C4'-P energy: -65.671 bonds (distance) P-C4' energy: -71.881 flat angles C4'-P-C4' energy: -80.232 flat angles P-C4'-P energy: -45.339 tors. eta vs tors. theta energy: -91.426 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1321.608343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.608343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.208343 (E_RNA) where: Base-Base interactions energy: -745.159 where: short stacking energy: -323.060 Base-Backbone interact. energy: -2.479 local terms energy: -334.570411 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -71.630 flat angles P-C4'-P energy: -61.148 tors. eta vs tors. theta energy: -89.030 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1293.619723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.619723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.619723 (E_RNA) where: Base-Base interactions energy: -714.888 where: short stacking energy: -297.675 Base-Backbone interact. energy: -2.340 local terms energy: -333.391910 where: bonds (distance) C4'-P energy: -59.997 bonds (distance) P-C4' energy: -64.158 flat angles C4'-P-C4' energy: -77.863 flat angles P-C4'-P energy: -48.119 tors. eta vs tors. theta energy: -83.254 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1256.274465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.274465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.074465 (E_RNA) where: Base-Base interactions energy: -698.900 where: short stacking energy: -277.281 Base-Backbone interact. energy: 1.798 local terms energy: -317.972346 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -69.592 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -51.496 tors. eta vs tors. theta energy: -72.212 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1226.401566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.401566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.401566 (E_RNA) where: Base-Base interactions energy: -688.866 where: short stacking energy: -275.615 Base-Backbone interact. energy: -0.336 local terms energy: -303.199526 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -71.799 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -75.181 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1624.743567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.743567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.943567 (E_RNA) where: Base-Base interactions energy: -950.402 where: short stacking energy: -393.178 Base-Backbone interact. energy: -3.134 local terms energy: -426.406993 where: bonds (distance) C4'-P energy: -85.312 bonds (distance) P-C4' energy: -72.645 flat angles C4'-P-C4' energy: -89.925 flat angles P-C4'-P energy: -57.588 tors. eta vs tors. theta energy: -120.938 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1569.477154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.477154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.677154 (E_RNA) where: Base-Base interactions energy: -918.487 where: short stacking energy: -393.739 Base-Backbone interact. energy: -5.166 local terms energy: -401.024073 where: bonds (distance) C4'-P energy: -66.669 bonds (distance) P-C4' energy: -70.338 flat angles C4'-P-C4' energy: -81.279 flat angles P-C4'-P energy: -64.248 tors. eta vs tors. theta energy: -118.490 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1524.240905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.240905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.240905 (E_RNA) where: Base-Base interactions energy: -881.930 where: short stacking energy: -379.547 Base-Backbone interact. energy: -1.738 local terms energy: -397.572829 where: bonds (distance) C4'-P energy: -71.425 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -84.337 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -109.512 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1494.843290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.843290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.643290 (E_RNA) where: Base-Base interactions energy: -876.752 where: short stacking energy: -368.409 Base-Backbone interact. energy: -5.122 local terms energy: -371.769723 where: bonds (distance) C4'-P energy: -69.406 bonds (distance) P-C4' energy: -64.278 flat angles C4'-P-C4' energy: -81.401 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -99.123 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1389.263926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.263926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.463926 (E_RNA) where: Base-Base interactions energy: -806.861 where: short stacking energy: -343.378 Base-Backbone interact. energy: -2.473 local terms energy: -335.129661 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -59.499 flat angles C4'-P-C4' energy: -73.868 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -106.076 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1349.569118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.569118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.969118 (E_RNA) where: Base-Base interactions energy: -762.615 where: short stacking energy: -329.134 Base-Backbone interact. energy: -1.300 local terms energy: -348.054292 where: bonds (distance) C4'-P energy: -67.635 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -80.608 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1331.899036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.899036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.499036 (E_RNA) where: Base-Base interactions energy: -745.989 where: short stacking energy: -312.743 Base-Backbone interact. energy: -2.092 local terms energy: -344.417325 where: bonds (distance) C4'-P energy: -67.649 bonds (distance) P-C4' energy: -63.426 flat angles C4'-P-C4' energy: -77.185 flat angles P-C4'-P energy: -47.705 tors. eta vs tors. theta energy: -88.452 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1328.155075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.155075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.955075 (E_RNA) where: Base-Base interactions energy: -741.863 where: short stacking energy: -295.234 Base-Backbone interact. energy: -0.411 local terms energy: -344.681589 where: bonds (distance) C4'-P energy: -73.336 bonds (distance) P-C4' energy: -74.300 flat angles C4'-P-C4' energy: -64.228 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -85.196 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1282.057525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.057525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.657525 (E_RNA) where: Base-Base interactions energy: -714.535 where: short stacking energy: -280.170 Base-Backbone interact. energy: -2.124 local terms energy: -325.998801 where: bonds (distance) C4'-P energy: -72.284 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -75.313 flat angles P-C4'-P energy: -51.662 tors. eta vs tors. theta energy: -63.645 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1257.324061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.324061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.924061 (E_RNA) where: Base-Base interactions energy: -705.207 where: short stacking energy: -289.344 Base-Backbone interact. energy: -0.218 local terms energy: -312.499715 where: bonds (distance) C4'-P energy: -63.976 bonds (distance) P-C4' energy: -67.348 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -33.250 tors. eta vs tors. theta energy: -74.353 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1619.938131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.938131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.338131 (E_RNA) where: Base-Base interactions energy: -943.938 where: short stacking energy: -418.000 Base-Backbone interact. energy: -2.333 local terms energy: -436.066884 where: bonds (distance) C4'-P energy: -73.265 bonds (distance) P-C4' energy: -84.543 flat angles C4'-P-C4' energy: -88.839 flat angles P-C4'-P energy: -64.808 tors. eta vs tors. theta energy: -124.612 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1579.218584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.218584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.218584 (E_RNA) where: Base-Base interactions energy: -914.099 where: short stacking energy: -408.062 Base-Backbone interact. energy: -1.782 local terms energy: -420.337098 where: bonds (distance) C4'-P energy: -75.064 bonds (distance) P-C4' energy: -69.695 flat angles C4'-P-C4' energy: -95.599 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -120.539 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1550.553584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.553584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.353584 (E_RNA) where: Base-Base interactions energy: -915.687 where: short stacking energy: -386.502 Base-Backbone interact. energy: -1.673 local terms energy: -391.993629 where: bonds (distance) C4'-P energy: -66.942 bonds (distance) P-C4' energy: -75.154 flat angles C4'-P-C4' energy: -84.525 flat angles P-C4'-P energy: -56.360 tors. eta vs tors. theta energy: -109.012 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1502.936578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.936578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.736578 (E_RNA) where: Base-Base interactions energy: -860.741 where: short stacking energy: -360.965 Base-Backbone interact. energy: -0.855 local terms energy: -400.140680 where: bonds (distance) C4'-P energy: -71.209 bonds (distance) P-C4' energy: -79.246 flat angles C4'-P-C4' energy: -85.736 flat angles P-C4'-P energy: -59.613 tors. eta vs tors. theta energy: -104.336 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1434.949223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.949223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.549223 (E_RNA) where: Base-Base interactions energy: -815.231 where: short stacking energy: -350.624 Base-Backbone interact. energy: -0.689 local terms energy: -379.628462 where: bonds (distance) C4'-P energy: -60.450 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -80.825 flat angles P-C4'-P energy: -59.910 tors. eta vs tors. theta energy: -98.578 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1339.738649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.738649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.138649 (E_RNA) where: Base-Base interactions energy: -770.236 where: short stacking energy: -335.958 Base-Backbone interact. energy: 0.226 local terms energy: -332.129003 where: bonds (distance) C4'-P energy: -62.147 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -79.679 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -82.255 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1346.397202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.397202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.597202 (E_RNA) where: Base-Base interactions energy: -770.567 where: short stacking energy: -327.885 Base-Backbone interact. energy: -0.580 local terms energy: -339.449498 where: bonds (distance) C4'-P energy: -58.551 bonds (distance) P-C4' energy: -67.644 flat angles C4'-P-C4' energy: -75.988 flat angles P-C4'-P energy: -53.392 tors. eta vs tors. theta energy: -83.875 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1260.592571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.592571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.192571 (E_RNA) where: Base-Base interactions energy: -711.133 where: short stacking energy: -292.868 Base-Backbone interact. energy: -2.048 local terms energy: -317.012147 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -71.820 flat angles C4'-P-C4' energy: -71.703 flat angles P-C4'-P energy: -43.893 tors. eta vs tors. theta energy: -73.257 Dist. restrs. and SS energy: -230.400 (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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1286.811291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.811291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.811291 (E_RNA) where: Base-Base interactions energy: -703.570 where: short stacking energy: -284.066 Base-Backbone interact. energy: 0.811 local terms energy: -341.051483 where: bonds (distance) C4'-P energy: -69.931 bonds (distance) P-C4' energy: -69.833 flat angles C4'-P-C4' energy: -72.334 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: -243.000 (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: 307 Temperature: 1.350000 Total energy: -1223.229426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.229426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.429426 (E_RNA) where: Base-Base interactions energy: -681.082 where: short stacking energy: -275.898 Base-Backbone interact. energy: -0.329 local terms energy: -306.017549 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -64.447 flat angles C4'-P-C4' energy: -66.055 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -70.617 Dist. restrs. and SS energy: -235.800 (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: 308 Temperature: 0.900000 Total energy: -1622.250282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.250282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.450282 (E_RNA) where: Base-Base interactions energy: -946.391 where: short stacking energy: -398.420 Base-Backbone interact. energy: -2.890 local terms energy: -428.168923 where: bonds (distance) C4'-P energy: -76.622 bonds (distance) P-C4' energy: -80.989 flat angles C4'-P-C4' energy: -80.213 flat angles P-C4'-P energy: -60.415 tors. eta vs tors. theta energy: -129.930 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1589.708331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.708331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.708331 (E_RNA) where: Base-Base interactions energy: -939.853 where: short stacking energy: -400.372 Base-Backbone interact. energy: -4.503 local terms energy: -402.352401 where: bonds (distance) C4'-P energy: -67.940 bonds (distance) P-C4' energy: -73.112 flat angles C4'-P-C4' energy: -96.096 flat angles P-C4'-P energy: -50.712 tors. eta vs tors. theta energy: -114.493 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1566.551308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.551308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.551308 (E_RNA) where: Base-Base interactions energy: -918.711 where: short stacking energy: -407.649 Base-Backbone interact. energy: -2.744 local terms energy: -402.095544 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -72.096 flat angles C4'-P-C4' energy: -83.715 flat angles P-C4'-P energy: -67.881 tors. eta vs tors. theta energy: -113.370 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1499.416533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.416533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.816533 (E_RNA) where: Base-Base interactions energy: -873.067 where: short stacking energy: -374.601 Base-Backbone interact. energy: -2.234 local terms energy: -386.515428 where: bonds (distance) C4'-P energy: -68.654 bonds (distance) P-C4' energy: -75.790 flat angles C4'-P-C4' energy: -84.242 flat angles P-C4'-P energy: -48.067 tors. eta vs tors. theta energy: -109.763 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1442.034237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.034237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.634237 (E_RNA) where: Base-Base interactions energy: -826.979 where: short stacking energy: -349.064 Base-Backbone interact. energy: -3.638 local terms energy: -372.017046 where: bonds (distance) C4'-P energy: -62.864 bonds (distance) P-C4' energy: -73.592 flat angles C4'-P-C4' energy: -78.371 flat angles P-C4'-P energy: -55.940 tors. eta vs tors. theta energy: -101.250 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1330.790905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.790905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.590905 (E_RNA) where: Base-Base interactions energy: -751.078 where: short stacking energy: -318.591 Base-Backbone interact. energy: -1.742 local terms energy: -336.771129 where: bonds (distance) C4'-P energy: -63.938 bonds (distance) P-C4' energy: -68.059 flat angles C4'-P-C4' energy: -79.030 flat angles P-C4'-P energy: -51.158 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1321.222206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.222206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.622206 (E_RNA) where: Base-Base interactions energy: -726.047 where: short stacking energy: -303.169 Base-Backbone interact. energy: -2.468 local terms energy: -355.107186 where: bonds (distance) C4'-P energy: -64.411 bonds (distance) P-C4' energy: -81.783 flat angles C4'-P-C4' energy: -81.175 flat angles P-C4'-P energy: -51.320 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1269.856491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.856491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.456491 (E_RNA) where: Base-Base interactions energy: -708.340 where: short stacking energy: -296.711 Base-Backbone interact. energy: 1.428 local terms energy: -332.544388 where: bonds (distance) C4'-P energy: -64.494 bonds (distance) P-C4' energy: -72.009 flat angles C4'-P-C4' energy: -79.233 flat angles P-C4'-P energy: -40.803 tors. eta vs tors. theta energy: -76.007 Dist. restrs. and SS energy: -230.400 (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: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1265.556915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.556915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.556915 (E_RNA) where: Base-Base interactions energy: -719.771 where: short stacking energy: -299.772 Base-Backbone interact. energy: 1.212 local terms energy: -312.998173 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -74.325 flat angles P-C4'-P energy: -42.477 tors. eta vs tors. theta energy: -75.363 Dist. restrs. and SS energy: -234.000 (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: 308 Temperature: 1.350000 Total energy: -1221.424656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.424656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.824656 (E_RNA) where: Base-Base interactions energy: -686.964 where: short stacking energy: -281.316 Base-Backbone interact. energy: -2.099 local terms energy: -294.761994 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -65.808 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -81.726 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1601.245523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.245523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.045523 (E_RNA) where: Base-Base interactions energy: -930.883 where: short stacking energy: -397.269 Base-Backbone interact. energy: -2.126 local terms energy: -427.036544 where: bonds (distance) C4'-P energy: -78.745 bonds (distance) P-C4' energy: -83.669 flat angles C4'-P-C4' energy: -84.207 flat angles P-C4'-P energy: -61.859 tors. eta vs tors. theta energy: -118.557 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1592.220543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.220543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.020543 (E_RNA) where: Base-Base interactions energy: -921.844 where: short stacking energy: -398.372 Base-Backbone interact. energy: -3.310 local terms energy: -425.865988 where: bonds (distance) C4'-P energy: -68.293 bonds (distance) P-C4' energy: -81.911 flat angles C4'-P-C4' energy: -89.930 flat angles P-C4'-P energy: -59.785 tors. eta vs tors. theta energy: -125.947 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1560.999041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.999041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.399041 (E_RNA) where: Base-Base interactions energy: -939.423 where: short stacking energy: -406.174 Base-Backbone interact. energy: -2.857 local terms energy: -381.119294 where: bonds (distance) C4'-P energy: -69.071 bonds (distance) P-C4' energy: -68.579 flat angles C4'-P-C4' energy: -82.620 flat angles P-C4'-P energy: -47.482 tors. eta vs tors. theta energy: -113.368 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1479.342941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.342941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.142941 (E_RNA) where: Base-Base interactions energy: -837.647 where: short stacking energy: -340.286 Base-Backbone interact. energy: -0.391 local terms energy: -400.104683 where: bonds (distance) C4'-P energy: -85.308 bonds (distance) P-C4' energy: -76.173 flat angles C4'-P-C4' energy: -89.923 flat angles P-C4'-P energy: -55.358 tors. eta vs tors. theta energy: -93.342 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1502.923316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.923316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.523316 (E_RNA) where: Base-Base interactions energy: -884.509 where: short stacking energy: -350.126 Base-Backbone interact. energy: -0.653 local terms energy: -378.361216 where: bonds (distance) C4'-P energy: -74.167 bonds (distance) P-C4' energy: -72.455 flat angles C4'-P-C4' energy: -77.471 flat angles P-C4'-P energy: -54.165 tors. eta vs tors. theta energy: -100.103 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1337.171484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.171484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.371484 (E_RNA) where: Base-Base interactions energy: -753.771 where: short stacking energy: -307.628 Base-Backbone interact. energy: -2.586 local terms energy: -336.014067 where: bonds (distance) C4'-P energy: -63.486 bonds (distance) P-C4' energy: -72.668 flat angles C4'-P-C4' energy: -70.803 flat angles P-C4'-P energy: -56.571 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1302.091583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.091583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.091583 (E_RNA) where: Base-Base interactions energy: -742.341 where: short stacking energy: -298.400 Base-Backbone interact. energy: -3.236 local terms energy: -322.514121 where: bonds (distance) C4'-P energy: -58.664 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -76.590 flat angles P-C4'-P energy: -52.197 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1290.286391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.286391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.286391 (E_RNA) where: Base-Base interactions energy: -720.513 where: short stacking energy: -297.911 Base-Backbone interact. energy: -2.488 local terms energy: -324.285107 where: bonds (distance) C4'-P energy: -62.702 bonds (distance) P-C4' energy: -66.462 flat angles C4'-P-C4' energy: -70.281 flat angles P-C4'-P energy: -48.021 tors. eta vs tors. theta energy: -76.818 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1252.064676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.064676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.664676 (E_RNA) where: Base-Base interactions energy: -687.838 where: short stacking energy: -279.890 Base-Backbone interact. energy: -1.923 local terms energy: -331.904096 where: bonds (distance) C4'-P energy: -65.690 bonds (distance) P-C4' energy: -71.972 flat angles C4'-P-C4' energy: -70.686 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -78.517 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1219.111608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.111608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.711608 (E_RNA) where: Base-Base interactions energy: -699.015 where: short stacking energy: -283.603 Base-Backbone interact. energy: 0.569 local terms energy: -281.265528 where: bonds (distance) C4'-P energy: -58.890 bonds (distance) P-C4' energy: -56.835 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -59.356 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1605.576878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.576878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.776878 (E_RNA) where: Base-Base interactions energy: -927.224 where: short stacking energy: -398.382 Base-Backbone interact. energy: -2.393 local terms energy: -431.160452 where: bonds (distance) C4'-P energy: -85.978 bonds (distance) P-C4' energy: -80.835 flat angles C4'-P-C4' energy: -91.791 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -117.763 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1583.282009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.282009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.682009 (E_RNA) where: Base-Base interactions energy: -922.529 where: short stacking energy: -398.793 Base-Backbone interact. energy: -1.857 local terms energy: -421.295718 where: bonds (distance) C4'-P energy: -81.567 bonds (distance) P-C4' energy: -79.843 flat angles C4'-P-C4' energy: -79.806 flat angles P-C4'-P energy: -67.011 tors. eta vs tors. theta energy: -113.068 Dist. restrs. and SS energy: -237.600 (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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1486.923028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.923028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.123028 (E_RNA) where: Base-Base interactions energy: -870.765 where: short stacking energy: -373.996 Base-Backbone interact. energy: -3.786 local terms energy: -367.571985 where: bonds (distance) C4'-P energy: -64.221 bonds (distance) P-C4' energy: -71.487 flat angles C4'-P-C4' energy: -79.295 flat angles P-C4'-P energy: -54.783 tors. eta vs tors. theta energy: -97.786 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1528.780596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.780596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.380596 (E_RNA) where: Base-Base interactions energy: -875.617 where: short stacking energy: -383.507 Base-Backbone interact. energy: -0.294 local terms energy: -413.468941 where: bonds (distance) C4'-P energy: -68.972 bonds (distance) P-C4' energy: -73.080 flat angles C4'-P-C4' energy: -87.820 flat angles P-C4'-P energy: -70.084 tors. eta vs tors. theta energy: -113.512 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1492.814338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.814338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.614338 (E_RNA) where: Base-Base interactions energy: -874.635 where: short stacking energy: -384.769 Base-Backbone interact. energy: 2.295 local terms energy: -379.274549 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -69.647 flat angles C4'-P-C4' energy: -88.825 flat angles P-C4'-P energy: -53.172 tors. eta vs tors. theta energy: -107.823 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1385.415323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.415323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.015323 (E_RNA) where: Base-Base interactions energy: -796.736 where: short stacking energy: -343.896 Base-Backbone interact. energy: 3.828 local terms energy: -353.107488 where: bonds (distance) C4'-P energy: -84.250 bonds (distance) P-C4' energy: -64.220 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -91.556 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1328.232634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.232634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.032634 (E_RNA) where: Base-Base interactions energy: -747.842 where: short stacking energy: -301.189 Base-Backbone interact. energy: 0.727 local terms energy: -339.917566 where: bonds (distance) C4'-P energy: -55.389 bonds (distance) P-C4' energy: -69.404 flat angles C4'-P-C4' energy: -85.769 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -84.020 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1302.114103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.114103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.514103 (E_RNA) where: Base-Base interactions energy: -736.951 where: short stacking energy: -302.053 Base-Backbone interact. energy: -0.883 local terms energy: -326.679870 where: bonds (distance) C4'-P energy: -68.072 bonds (distance) P-C4' energy: -72.202 flat angles C4'-P-C4' energy: -69.251 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -81.162 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1253.617416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.617416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.217416 (E_RNA) where: Base-Base interactions energy: -710.610 where: short stacking energy: -292.887 Base-Backbone interact. energy: 0.184 local terms energy: -303.792139 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -63.703 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -72.212 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1234.301897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.301897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.101897 (E_RNA) where: Base-Base interactions energy: -705.463 where: short stacking energy: -291.634 Base-Backbone interact. energy: -2.154 local terms energy: -285.485616 where: bonds (distance) C4'-P energy: -56.813 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1617.492922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.492922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.492922 (E_RNA) where: Base-Base interactions energy: -945.343 where: short stacking energy: -408.081 Base-Backbone interact. energy: -3.574 local terms energy: -425.576045 where: bonds (distance) C4'-P energy: -74.232 bonds (distance) P-C4' energy: -73.232 flat angles C4'-P-C4' energy: -92.286 flat angles P-C4'-P energy: -66.040 tors. eta vs tors. theta energy: -119.785 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1610.127041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.127041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.127041 (E_RNA) where: Base-Base interactions energy: -954.570 where: short stacking energy: -404.360 Base-Backbone interact. energy: -2.874 local terms energy: -409.682844 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -83.063 flat angles C4'-P-C4' energy: -83.157 flat angles P-C4'-P energy: -61.595 tors. eta vs tors. theta energy: -119.597 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1496.247984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.247984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.447984 (E_RNA) where: Base-Base interactions energy: -889.095 where: short stacking energy: -360.885 Base-Backbone interact. energy: -2.105 local terms energy: -360.248416 where: bonds (distance) C4'-P energy: -68.849 bonds (distance) P-C4' energy: -73.829 flat angles C4'-P-C4' energy: -81.578 flat angles P-C4'-P energy: -47.584 tors. eta vs tors. theta energy: -88.409 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1506.407401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.407401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.407401 (E_RNA) where: Base-Base interactions energy: -870.736 where: short stacking energy: -364.688 Base-Backbone interact. energy: -1.275 local terms energy: -391.396276 where: bonds (distance) C4'-P energy: -82.719 bonds (distance) P-C4' energy: -65.647 flat angles C4'-P-C4' energy: -83.927 flat angles P-C4'-P energy: -53.856 tors. eta vs tors. theta energy: -105.247 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1491.577444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.577444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.377444 (E_RNA) where: Base-Base interactions energy: -875.709 where: short stacking energy: -343.165 Base-Backbone interact. energy: 1.143 local terms energy: -375.811100 where: bonds (distance) C4'-P energy: -80.956 bonds (distance) P-C4' energy: -69.447 flat angles C4'-P-C4' energy: -80.412 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -98.001 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1383.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.201940 (E_RNA) where: Base-Base interactions energy: -786.914 where: short stacking energy: -348.402 Base-Backbone interact. energy: -1.118 local terms energy: -352.169798 where: bonds (distance) C4'-P energy: -67.743 bonds (distance) P-C4' energy: -70.155 flat angles C4'-P-C4' energy: -74.000 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -98.450 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1306.774417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.774417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.374417 (E_RNA) where: Base-Base interactions energy: -728.789 where: short stacking energy: -305.539 Base-Backbone interact. energy: -1.673 local terms energy: -336.912442 where: bonds (distance) C4'-P energy: -60.319 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -77.918 flat angles P-C4'-P energy: -59.806 tors. eta vs tors. theta energy: -78.280 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1307.673318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.673318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.273318 (E_RNA) where: Base-Base interactions energy: -731.596 where: short stacking energy: -304.006 Base-Backbone interact. energy: 0.925 local terms energy: -337.601785 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -65.326 flat angles C4'-P-C4' energy: -81.273 flat angles P-C4'-P energy: -46.701 tors. eta vs tors. theta energy: -82.727 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1267.496612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.496612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.896612 (E_RNA) where: Base-Base interactions energy: -713.788 where: short stacking energy: -282.044 Base-Backbone interact. energy: 0.883 local terms energy: -316.990963 where: bonds (distance) C4'-P energy: -68.702 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -46.050 tors. eta vs tors. theta energy: -71.792 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1240.727749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.727749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.927749 (E_RNA) where: Base-Base interactions energy: -708.743 where: short stacking energy: -288.516 Base-Backbone interact. energy: -1.269 local terms energy: -294.915575 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -78.885 Dist. restrs. and SS energy: -235.800 (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: 312 Temperature: 0.900000 Total energy: -1627.029793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.029793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.829793 (E_RNA) where: Base-Base interactions energy: -950.634 where: short stacking energy: -411.021 Base-Backbone interact. energy: -2.521 local terms energy: -432.674437 where: bonds (distance) C4'-P energy: -83.660 bonds (distance) P-C4' energy: -78.387 flat angles C4'-P-C4' energy: -87.635 flat angles P-C4'-P energy: -59.892 tors. eta vs tors. theta energy: -123.101 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1594.279684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.279684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.279684 (E_RNA) where: Base-Base interactions energy: -920.246 where: short stacking energy: -400.053 Base-Backbone interact. energy: -1.804 local terms energy: -429.228983 where: bonds (distance) C4'-P energy: -85.129 bonds (distance) P-C4' energy: -85.660 flat angles C4'-P-C4' energy: -88.878 flat angles P-C4'-P energy: -56.319 tors. eta vs tors. theta energy: -113.242 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1517.087353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.087353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.687353 (E_RNA) where: Base-Base interactions energy: -879.394 where: short stacking energy: -372.443 Base-Backbone interact. energy: -2.460 local terms energy: -395.833901 where: bonds (distance) C4'-P energy: -76.441 bonds (distance) P-C4' energy: -72.547 flat angles C4'-P-C4' energy: -84.532 flat angles P-C4'-P energy: -59.470 tors. eta vs tors. theta energy: -102.844 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1469.802235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.802235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.602235 (E_RNA) where: Base-Base interactions energy: -859.133 where: short stacking energy: -368.101 Base-Backbone interact. energy: 1.125 local terms energy: -370.594083 where: bonds (distance) C4'-P energy: -67.167 bonds (distance) P-C4' energy: -61.941 flat angles C4'-P-C4' energy: -82.319 flat angles P-C4'-P energy: -61.932 tors. eta vs tors. theta energy: -97.235 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1440.446706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.446706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.446706 (E_RNA) where: Base-Base interactions energy: -824.420 where: short stacking energy: -365.152 Base-Backbone interact. energy: -1.871 local terms energy: -371.155223 where: bonds (distance) C4'-P energy: -72.480 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -71.969 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -104.407 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1479.492860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.492860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.292860 (E_RNA) where: Base-Base interactions energy: -859.039 where: short stacking energy: -363.605 Base-Backbone interact. energy: -2.030 local terms energy: -386.224007 where: bonds (distance) C4'-P energy: -73.621 bonds (distance) P-C4' energy: -75.457 flat angles C4'-P-C4' energy: -79.584 flat angles P-C4'-P energy: -56.312 tors. eta vs tors. theta energy: -101.251 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1353.686518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.686518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.086518 (E_RNA) where: Base-Base interactions energy: -762.988 where: short stacking energy: -326.335 Base-Backbone interact. energy: -3.117 local terms energy: -349.981944 where: bonds (distance) C4'-P energy: -76.955 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -90.362 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1300.345713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.345713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.745713 (E_RNA) where: Base-Base interactions energy: -749.462 where: short stacking energy: -303.343 Base-Backbone interact. energy: -2.723 local terms energy: -310.560755 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -70.385 flat angles C4'-P-C4' energy: -74.754 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -72.711 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1237.214794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.214794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.414794 (E_RNA) where: Base-Base interactions energy: -704.360 where: short stacking energy: -282.999 Base-Backbone interact. energy: 0.712 local terms energy: -297.766572 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -52.440 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1231.603974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.603974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.403974 (E_RNA) where: Base-Base interactions energy: -679.124 where: short stacking energy: -265.088 Base-Backbone interact. energy: 3.832 local terms energy: -315.112802 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -70.293 flat angles C4'-P-C4' energy: -68.582 flat angles P-C4'-P energy: -52.973 tors. eta vs tors. theta energy: -73.624 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1613.020715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.020715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.620715 (E_RNA) where: Base-Base interactions energy: -955.915 where: short stacking energy: -415.750 Base-Backbone interact. energy: -4.228 local terms energy: -413.477904 where: bonds (distance) C4'-P energy: -73.355 bonds (distance) P-C4' energy: -81.185 flat angles C4'-P-C4' energy: -84.620 flat angles P-C4'-P energy: -61.602 tors. eta vs tors. theta energy: -112.715 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1530.582577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.582577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.582577 (E_RNA) where: Base-Base interactions energy: -893.837 where: short stacking energy: -367.745 Base-Backbone interact. energy: -1.697 local terms energy: -392.048029 where: bonds (distance) C4'-P energy: -76.055 bonds (distance) P-C4' energy: -70.895 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -59.122 tors. eta vs tors. theta energy: -108.965 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1530.554101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.554101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.554101 (E_RNA) where: Base-Base interactions energy: -890.686 where: short stacking energy: -381.866 Base-Backbone interact. energy: -2.563 local terms energy: -394.304850 where: bonds (distance) C4'-P energy: -82.574 bonds (distance) P-C4' energy: -75.249 flat angles C4'-P-C4' energy: -78.913 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -106.336 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1481.345662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.345662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.145662 (E_RNA) where: Base-Base interactions energy: -866.511 where: short stacking energy: -348.390 Base-Backbone interact. energy: 3.532 local terms energy: -377.166619 where: bonds (distance) C4'-P energy: -67.958 bonds (distance) P-C4' energy: -77.759 flat angles C4'-P-C4' energy: -82.199 flat angles P-C4'-P energy: -57.685 tors. eta vs tors. theta energy: -91.566 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1395.114626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.114626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.114626 (E_RNA) where: Base-Base interactions energy: -788.087 where: short stacking energy: -333.495 Base-Backbone interact. energy: -3.641 local terms energy: -360.387029 where: bonds (distance) C4'-P energy: -74.414 bonds (distance) P-C4' energy: -71.005 flat angles C4'-P-C4' energy: -79.485 flat angles P-C4'-P energy: -48.747 tors. eta vs tors. theta energy: -86.736 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1463.684380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.684380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.884380 (E_RNA) where: Base-Base interactions energy: -863.411 where: short stacking energy: -368.613 Base-Backbone interact. energy: -1.238 local terms energy: -363.235898 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -70.434 flat angles C4'-P-C4' energy: -82.259 flat angles P-C4'-P energy: -54.851 tors. eta vs tors. theta energy: -102.022 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1369.293446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.293446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.693446 (E_RNA) where: Base-Base interactions energy: -781.709 where: short stacking energy: -326.780 Base-Backbone interact. energy: 1.424 local terms energy: -351.409262 where: bonds (distance) C4'-P energy: -63.339 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -75.320 flat angles P-C4'-P energy: -53.020 tors. eta vs tors. theta energy: -85.377 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1267.668658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.668658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.268658 (E_RNA) where: Base-Base interactions energy: -710.844 where: short stacking energy: -289.118 Base-Backbone interact. energy: -0.966 local terms energy: -316.458146 where: bonds (distance) C4'-P energy: -66.450 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -51.752 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1256.120878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.120878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.920878 (E_RNA) where: Base-Base interactions energy: -695.121 where: short stacking energy: -290.590 Base-Backbone interact. energy: -0.336 local terms energy: -319.463383 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -75.887 flat angles C4'-P-C4' energy: -70.500 flat angles P-C4'-P energy: -52.271 tors. eta vs tors. theta energy: -65.281 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1245.798517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.798517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.598517 (E_RNA) where: Base-Base interactions energy: -700.500 where: short stacking energy: -281.356 Base-Backbone interact. energy: -1.265 local terms energy: -311.833955 where: bonds (distance) C4'-P energy: -62.674 bonds (distance) P-C4' energy: -63.804 flat angles C4'-P-C4' energy: -78.452 flat angles P-C4'-P energy: -42.221 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1611.687888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.687888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.687888 (E_RNA) where: Base-Base interactions energy: -944.901 where: short stacking energy: -395.153 Base-Backbone interact. energy: -2.881 local terms energy: -420.906571 where: bonds (distance) C4'-P energy: -77.649 bonds (distance) P-C4' energy: -79.338 flat angles C4'-P-C4' energy: -90.119 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -118.420 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1554.582876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.582876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.582876 (E_RNA) where: Base-Base interactions energy: -882.301 where: short stacking energy: -378.847 Base-Backbone interact. energy: -4.222 local terms energy: -425.059646 where: bonds (distance) C4'-P energy: -75.566 bonds (distance) P-C4' energy: -77.068 flat angles C4'-P-C4' energy: -90.580 flat angles P-C4'-P energy: -64.493 tors. eta vs tors. theta energy: -117.353 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1532.830326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.830326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.430326 (E_RNA) where: Base-Base interactions energy: -883.704 where: short stacking energy: -365.076 Base-Backbone interact. energy: -0.592 local terms energy: -409.135022 where: bonds (distance) C4'-P energy: -76.329 bonds (distance) P-C4' energy: -74.756 flat angles C4'-P-C4' energy: -91.414 flat angles P-C4'-P energy: -57.371 tors. eta vs tors. theta energy: -109.265 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1511.238464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.238464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.238464 (E_RNA) where: Base-Base interactions energy: -879.490 where: short stacking energy: -363.254 Base-Backbone interact. energy: -1.564 local terms energy: -387.184850 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -72.502 flat angles C4'-P-C4' energy: -79.722 flat angles P-C4'-P energy: -57.594 tors. eta vs tors. theta energy: -108.261 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1470.740033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.740033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.340033 (E_RNA) where: Base-Base interactions energy: -868.586 where: short stacking energy: -362.630 Base-Backbone interact. energy: -2.145 local terms energy: -360.609579 where: bonds (distance) C4'-P energy: -71.519 bonds (distance) P-C4' energy: -64.068 flat angles C4'-P-C4' energy: -76.839 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -105.684 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1386.290105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.290105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.690105 (E_RNA) where: Base-Base interactions energy: -783.511 where: short stacking energy: -333.308 Base-Backbone interact. energy: -2.968 local terms energy: -362.210240 where: bonds (distance) C4'-P energy: -68.614 bonds (distance) P-C4' energy: -69.143 flat angles C4'-P-C4' energy: -81.396 flat angles P-C4'-P energy: -53.335 tors. eta vs tors. theta energy: -89.721 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1338.854914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.854914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.854914 (E_RNA) where: Base-Base interactions energy: -747.344 where: short stacking energy: -309.506 Base-Backbone interact. energy: -0.312 local terms energy: -348.198046 where: bonds (distance) C4'-P energy: -70.405 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -85.173 flat angles P-C4'-P energy: -46.138 tors. eta vs tors. theta energy: -80.594 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1306.543825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.543825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.743825 (E_RNA) where: Base-Base interactions energy: -739.791 where: short stacking energy: -297.270 Base-Backbone interact. energy: 0.306 local terms energy: -322.258925 where: bonds (distance) C4'-P energy: -66.400 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -80.157 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1244.442700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.442700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.442700 (E_RNA) where: Base-Base interactions energy: -718.130 where: short stacking energy: -288.386 Base-Backbone interact. energy: 3.725 local terms energy: -287.037248 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -67.385 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -71.101 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1223.408423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.408423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.808423 (E_RNA) where: Base-Base interactions energy: -687.533 where: short stacking energy: -265.314 Base-Backbone interact. energy: 1.615 local terms energy: -299.890975 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -64.173 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -75.124 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1627.869846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.869846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.469846 (E_RNA) where: Base-Base interactions energy: -944.367 where: short stacking energy: -402.604 Base-Backbone interact. energy: -3.848 local terms energy: -440.254229 where: bonds (distance) C4'-P energy: -78.602 bonds (distance) P-C4' energy: -78.943 flat angles C4'-P-C4' energy: -98.235 flat angles P-C4'-P energy: -67.484 tors. eta vs tors. theta energy: -116.991 Dist. restrs. and SS energy: -239.400 (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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1554.430651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.430651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.430651 (E_RNA) where: Base-Base interactions energy: -910.971 where: short stacking energy: -371.986 Base-Backbone interact. energy: -0.103 local terms energy: -400.356584 where: bonds (distance) C4'-P energy: -81.627 bonds (distance) P-C4' energy: -76.712 flat angles C4'-P-C4' energy: -85.562 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -110.469 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1559.130550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.130550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.130550 (E_RNA) where: Base-Base interactions energy: -918.254 where: short stacking energy: -389.622 Base-Backbone interact. energy: -1.768 local terms energy: -405.108580 where: bonds (distance) C4'-P energy: -67.483 bonds (distance) P-C4' energy: -80.419 flat angles C4'-P-C4' energy: -82.012 flat angles P-C4'-P energy: -51.450 tors. eta vs tors. theta energy: -123.745 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1512.556174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.556174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.356174 (E_RNA) where: Base-Base interactions energy: -873.105 where: short stacking energy: -386.700 Base-Backbone interact. energy: -4.434 local terms energy: -393.816822 where: bonds (distance) C4'-P energy: -73.830 bonds (distance) P-C4' energy: -73.709 flat angles C4'-P-C4' energy: -86.791 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -110.017 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1483.398608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.398608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.198608 (E_RNA) where: Base-Base interactions energy: -857.993 where: short stacking energy: -361.694 Base-Backbone interact. energy: -2.279 local terms energy: -381.926140 where: bonds (distance) C4'-P energy: -65.085 bonds (distance) P-C4' energy: -78.556 flat angles C4'-P-C4' energy: -79.426 flat angles P-C4'-P energy: -48.855 tors. eta vs tors. theta energy: -110.004 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1347.690907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.690907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.090907 (E_RNA) where: Base-Base interactions energy: -767.098 where: short stacking energy: -324.233 Base-Backbone interact. energy: 0.039 local terms energy: -343.032478 where: bonds (distance) C4'-P energy: -71.582 bonds (distance) P-C4' energy: -65.115 flat angles C4'-P-C4' energy: -77.755 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -78.055 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1342.423807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.423807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.623807 (E_RNA) where: Base-Base interactions energy: -753.442 where: short stacking energy: -301.945 Base-Backbone interact. energy: -0.452 local terms energy: -343.729908 where: bonds (distance) C4'-P energy: -67.277 bonds (distance) P-C4' energy: -75.336 flat angles C4'-P-C4' energy: -67.424 flat angles P-C4'-P energy: -48.882 tors. eta vs tors. theta energy: -84.811 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1314.149352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.149352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.149352 (E_RNA) where: Base-Base interactions energy: -736.270 where: short stacking energy: -316.344 Base-Backbone interact. energy: -2.533 local terms energy: -332.346657 where: bonds (distance) C4'-P energy: -58.404 bonds (distance) P-C4' energy: -68.869 flat angles C4'-P-C4' energy: -71.695 flat angles P-C4'-P energy: -46.299 tors. eta vs tors. theta energy: -87.079 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1251.908888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.908888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.308888 (E_RNA) where: Base-Base interactions energy: -696.266 where: short stacking energy: -272.943 Base-Backbone interact. energy: 4.756 local terms energy: -322.798460 where: bonds (distance) C4'-P energy: -66.680 bonds (distance) P-C4' energy: -74.293 flat angles C4'-P-C4' energy: -69.994 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -72.885 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1243.359865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.359865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.759865 (E_RNA) where: Base-Base interactions energy: -693.174 where: short stacking energy: -294.359 Base-Backbone interact. energy: 2.416 local terms energy: -324.001891 where: bonds (distance) C4'-P energy: -63.538 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -68.581 flat angles P-C4'-P energy: -50.076 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1633.349331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.349331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.349331 (E_RNA) where: Base-Base interactions energy: -947.830 where: short stacking energy: -398.613 Base-Backbone interact. energy: -1.166 local terms energy: -441.353253 where: bonds (distance) C4'-P energy: -78.124 bonds (distance) P-C4' energy: -85.376 flat angles C4'-P-C4' energy: -86.940 flat angles P-C4'-P energy: -71.484 tors. eta vs tors. theta energy: -119.429 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1548.942404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.942404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.142404 (E_RNA) where: Base-Base interactions energy: -919.494 where: short stacking energy: -385.518 Base-Backbone interact. energy: -3.801 local terms energy: -380.847343 where: bonds (distance) C4'-P energy: -64.541 bonds (distance) P-C4' energy: -71.163 flat angles C4'-P-C4' energy: -88.128 flat angles P-C4'-P energy: -50.997 tors. eta vs tors. theta energy: -106.019 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1554.935256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.935256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.135256 (E_RNA) where: Base-Base interactions energy: -909.022 where: short stacking energy: -391.097 Base-Backbone interact. energy: -3.557 local terms energy: -397.556340 where: bonds (distance) C4'-P energy: -71.251 bonds (distance) P-C4' energy: -71.117 flat angles C4'-P-C4' energy: -86.811 flat angles P-C4'-P energy: -56.587 tors. eta vs tors. theta energy: -111.790 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1523.040054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.040054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.640054 (E_RNA) where: Base-Base interactions energy: -872.929 where: short stacking energy: -360.029 Base-Backbone interact. energy: -1.074 local terms energy: -409.637281 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -88.261 flat angles C4'-P-C4' energy: -77.179 flat angles P-C4'-P energy: -62.537 tors. eta vs tors. theta energy: -110.517 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1429.939355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.939355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.939355 (E_RNA) where: Base-Base interactions energy: -806.760 where: short stacking energy: -341.490 Base-Backbone interact. energy: -1.994 local terms energy: -378.185437 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -80.495 flat angles C4'-P-C4' energy: -89.375 flat angles P-C4'-P energy: -61.365 tors. eta vs tors. theta energy: -81.873 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1427.487352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.487352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.887352 (E_RNA) where: Base-Base interactions energy: -819.267 where: short stacking energy: -338.445 Base-Backbone interact. energy: -1.261 local terms energy: -369.359904 where: bonds (distance) C4'-P energy: -68.513 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -83.723 flat angles P-C4'-P energy: -50.335 tors. eta vs tors. theta energy: -101.824 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1373.610932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.610932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.210932 (E_RNA) where: Base-Base interactions energy: -772.074 where: short stacking energy: -305.983 Base-Backbone interact. energy: -1.552 local terms energy: -360.584879 where: bonds (distance) C4'-P energy: -58.915 bonds (distance) P-C4' energy: -71.913 flat angles C4'-P-C4' energy: -81.185 flat angles P-C4'-P energy: -53.255 tors. eta vs tors. theta energy: -95.316 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1314.520765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.520765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.920765 (E_RNA) where: Base-Base interactions energy: -726.374 where: short stacking energy: -305.342 Base-Backbone interact. energy: 0.439 local terms energy: -350.986169 where: bonds (distance) C4'-P energy: -74.739 bonds (distance) P-C4' energy: -64.270 flat angles C4'-P-C4' energy: -73.179 flat angles P-C4'-P energy: -49.811 tors. eta vs tors. theta energy: -88.988 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1262.313106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.313106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.513106 (E_RNA) where: Base-Base interactions energy: -712.601 where: short stacking energy: -287.611 Base-Backbone interact. energy: -0.631 local terms energy: -313.281203 where: bonds (distance) C4'-P energy: -75.135 bonds (distance) P-C4' energy: -59.059 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -37.494 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1245.993398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.993398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.593398 (E_RNA) where: Base-Base interactions energy: -723.262 where: short stacking energy: -298.516 Base-Backbone interact. energy: -1.275 local terms energy: -282.056919 where: bonds (distance) C4'-P energy: -47.477 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -41.643 tors. eta vs tors. theta energy: -72.536 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1602.497387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.497387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.297387 (E_RNA) where: Base-Base interactions energy: -945.422 where: short stacking energy: -393.291 Base-Backbone interact. energy: -4.430 local terms energy: -411.444983 where: bonds (distance) C4'-P energy: -71.085 bonds (distance) P-C4' energy: -79.579 flat angles C4'-P-C4' energy: -88.849 flat angles P-C4'-P energy: -58.228 tors. eta vs tors. theta energy: -113.703 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1534.003487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.003487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.803487 (E_RNA) where: Base-Base interactions energy: -893.258 where: short stacking energy: -369.954 Base-Backbone interact. energy: -1.399 local terms energy: -398.146930 where: bonds (distance) C4'-P energy: -83.338 bonds (distance) P-C4' energy: -76.334 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -62.782 tors. eta vs tors. theta energy: -100.927 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1551.326273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.326273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.326273 (E_RNA) where: Base-Base interactions energy: -909.295 where: short stacking energy: -392.742 Base-Backbone interact. energy: -1.508 local terms energy: -397.522670 where: bonds (distance) C4'-P energy: -69.358 bonds (distance) P-C4' energy: -67.259 flat angles C4'-P-C4' energy: -89.839 flat angles P-C4'-P energy: -53.265 tors. eta vs tors. theta energy: -117.802 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1496.129393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.129393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.129393 (E_RNA) where: Base-Base interactions energy: -856.924 where: short stacking energy: -353.044 Base-Backbone interact. energy: -5.291 local terms energy: -390.914232 where: bonds (distance) C4'-P energy: -70.273 bonds (distance) P-C4' energy: -78.590 flat angles C4'-P-C4' energy: -84.440 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -104.378 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1428.667329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.667329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.267329 (E_RNA) where: Base-Base interactions energy: -816.252 where: short stacking energy: -351.305 Base-Backbone interact. energy: 0.737 local terms energy: -373.752417 where: bonds (distance) C4'-P energy: -68.357 bonds (distance) P-C4' energy: -76.123 flat angles C4'-P-C4' energy: -78.650 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -99.301 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1434.235466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.235466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.835466 (E_RNA) where: Base-Base interactions energy: -837.583 where: short stacking energy: -349.163 Base-Backbone interact. energy: -2.338 local terms energy: -354.914541 where: bonds (distance) C4'-P energy: -62.242 bonds (distance) P-C4' energy: -74.990 flat angles C4'-P-C4' energy: -83.801 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -93.335 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1356.805033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.805033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.605033 (E_RNA) where: Base-Base interactions energy: -774.017 where: short stacking energy: -302.473 Base-Backbone interact. energy: -1.053 local terms energy: -340.535177 where: bonds (distance) C4'-P energy: -66.361 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -76.255 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -90.974 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1308.631174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.431174 (E_RNA) where: Base-Base interactions energy: -745.652 where: short stacking energy: -304.736 Base-Backbone interact. energy: 1.250 local terms energy: -323.029201 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -65.453 flat angles C4'-P-C4' energy: -74.836 flat angles P-C4'-P energy: -43.250 tors. eta vs tors. theta energy: -81.597 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1262.456999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.456999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.656999 (E_RNA) where: Base-Base interactions energy: -703.129 where: short stacking energy: -295.981 Base-Backbone interact. energy: -1.171 local terms energy: -322.357393 where: bonds (distance) C4'-P energy: -59.191 bonds (distance) P-C4' energy: -67.753 flat angles C4'-P-C4' energy: -65.891 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -86.207 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1254.831119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.831119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.831119 (E_RNA) where: Base-Base interactions energy: -712.799 where: short stacking energy: -282.074 Base-Backbone interact. energy: -1.338 local terms energy: -297.693896 where: bonds (distance) C4'-P energy: -62.732 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -42.311 tors. eta vs tors. theta energy: -68.687 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1610.605758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.605758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.805758 (E_RNA) where: Base-Base interactions energy: -935.989 where: short stacking energy: -400.055 Base-Backbone interact. energy: -2.982 local terms energy: -435.835221 where: bonds (distance) C4'-P energy: -76.899 bonds (distance) P-C4' energy: -87.668 flat angles C4'-P-C4' energy: -90.217 flat angles P-C4'-P energy: -60.243 tors. eta vs tors. theta energy: -120.808 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1543.198508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.198508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.198508 (E_RNA) where: Base-Base interactions energy: -912.783 where: short stacking energy: -380.847 Base-Backbone interact. energy: -3.351 local terms energy: -384.064088 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -78.363 flat angles C4'-P-C4' energy: -82.857 flat angles P-C4'-P energy: -53.802 tors. eta vs tors. theta energy: -113.359 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1546.976518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.976518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.776518 (E_RNA) where: Base-Base interactions energy: -889.779 where: short stacking energy: -365.155 Base-Backbone interact. energy: -1.530 local terms energy: -414.467426 where: bonds (distance) C4'-P energy: -68.907 bonds (distance) P-C4' energy: -75.681 flat angles C4'-P-C4' energy: -96.278 flat angles P-C4'-P energy: -64.853 tors. eta vs tors. theta energy: -108.748 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1512.979527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.979527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.379527 (E_RNA) where: Base-Base interactions energy: -882.629 where: short stacking energy: -359.604 Base-Backbone interact. energy: -4.770 local terms energy: -387.979684 where: bonds (distance) C4'-P energy: -71.519 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -84.567 flat angles P-C4'-P energy: -63.859 tors. eta vs tors. theta energy: -105.363 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1461.328843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.328843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.328843 (E_RNA) where: Base-Base interactions energy: -835.728 where: short stacking energy: -352.936 Base-Backbone interact. energy: -1.114 local terms energy: -390.486646 where: bonds (distance) C4'-P energy: -73.119 bonds (distance) P-C4' energy: -81.783 flat angles C4'-P-C4' energy: -71.893 flat angles P-C4'-P energy: -58.807 tors. eta vs tors. theta energy: -104.885 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1385.449160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.449160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.249160 (E_RNA) where: Base-Base interactions energy: -783.820 where: short stacking energy: -341.665 Base-Backbone interact. energy: -0.592 local terms energy: -359.837043 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -61.944 flat angles C4'-P-C4' energy: -80.045 flat angles P-C4'-P energy: -54.392 tors. eta vs tors. theta energy: -100.057 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1374.539691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.539691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.139691 (E_RNA) where: Base-Base interactions energy: -778.052 where: short stacking energy: -336.035 Base-Backbone interact. energy: -1.195 local terms energy: -355.892120 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -75.007 flat angles C4'-P-C4' energy: -76.659 flat angles P-C4'-P energy: -51.543 tors. eta vs tors. theta energy: -95.808 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1334.546908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.546908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.146908 (E_RNA) where: Base-Base interactions energy: -762.863 where: short stacking energy: -326.298 Base-Backbone interact. energy: -2.591 local terms energy: -338.693463 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -65.309 flat angles C4'-P-C4' energy: -76.880 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -89.765 Dist. restrs. and SS energy: -230.400 (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: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1286.255246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.255246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.855246 (E_RNA) where: Base-Base interactions energy: -738.920 where: short stacking energy: -303.031 Base-Backbone interact. energy: -3.312 local terms energy: -304.622634 where: bonds (distance) C4'-P energy: -59.081 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -79.450 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1268.517307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.517307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.517307 (E_RNA) where: Base-Base interactions energy: -696.964 where: short stacking energy: -275.248 Base-Backbone interact. energy: -4.115 local terms energy: -324.437796 where: bonds (distance) C4'-P energy: -64.972 bonds (distance) P-C4' energy: -68.454 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -82.568 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1616.748934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.748934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.148934 (E_RNA) where: Base-Base interactions energy: -966.520 where: short stacking energy: -423.829 Base-Backbone interact. energy: 0.726 local terms energy: -413.355319 where: bonds (distance) C4'-P energy: -69.370 bonds (distance) P-C4' energy: -83.252 flat angles C4'-P-C4' energy: -80.192 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -114.430 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1585.945444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.945444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.145444 (E_RNA) where: Base-Base interactions energy: -924.620 where: short stacking energy: -394.169 Base-Backbone interact. energy: -1.804 local terms energy: -414.721729 where: bonds (distance) C4'-P energy: -75.231 bonds (distance) P-C4' energy: -85.802 flat angles C4'-P-C4' energy: -81.010 flat angles P-C4'-P energy: -54.242 tors. eta vs tors. theta energy: -118.437 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1517.760789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.760789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.960789 (E_RNA) where: Base-Base interactions energy: -875.082 where: short stacking energy: -367.834 Base-Backbone interact. energy: -3.699 local terms energy: -394.179148 where: bonds (distance) C4'-P energy: -72.727 bonds (distance) P-C4' energy: -80.212 flat angles C4'-P-C4' energy: -79.967 flat angles P-C4'-P energy: -63.582 tors. eta vs tors. theta energy: -97.691 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1518.934792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.934792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.534792 (E_RNA) where: Base-Base interactions energy: -883.250 where: short stacking energy: -387.621 Base-Backbone interact. energy: -2.265 local terms energy: -394.019178 where: bonds (distance) C4'-P energy: -68.041 bonds (distance) P-C4' energy: -73.621 flat angles C4'-P-C4' energy: -90.963 flat angles P-C4'-P energy: -57.432 tors. eta vs tors. theta energy: -103.962 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1454.397172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.397172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.597172 (E_RNA) where: Base-Base interactions energy: -841.195 where: short stacking energy: -339.235 Base-Backbone interact. energy: -2.228 local terms energy: -366.174258 where: bonds (distance) C4'-P energy: -81.869 bonds (distance) P-C4' energy: -78.507 flat angles C4'-P-C4' energy: -72.099 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -95.336 Dist. restrs. and SS energy: -244.800 (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: 319 Temperature: 1.150000 Total energy: -1376.142934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.142934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.542934 (E_RNA) where: Base-Base interactions energy: -770.898 where: short stacking energy: -314.841 Base-Backbone interact. energy: -0.661 local terms energy: -366.983305 where: bonds (distance) C4'-P energy: -74.291 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -85.288 flat angles P-C4'-P energy: -57.278 tors. eta vs tors. theta energy: -87.663 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1363.850476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.850476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.050476 (E_RNA) where: Base-Base interactions energy: -768.859 where: short stacking energy: -309.913 Base-Backbone interact. energy: -2.225 local terms energy: -347.966226 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -65.521 flat angles C4'-P-C4' energy: -83.376 flat angles P-C4'-P energy: -58.495 tors. eta vs tors. theta energy: -93.826 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1300.221691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.221691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.021691 (E_RNA) where: Base-Base interactions energy: -735.345 where: short stacking energy: -293.933 Base-Backbone interact. energy: -3.351 local terms energy: -320.325212 where: bonds (distance) C4'-P energy: -60.798 bonds (distance) P-C4' energy: -74.827 flat angles C4'-P-C4' energy: -72.711 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -74.667 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1268.536916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.536916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.536916 (E_RNA) where: Base-Base interactions energy: -701.074 where: short stacking energy: -284.896 Base-Backbone interact. energy: -2.048 local terms energy: -322.414934 where: bonds (distance) C4'-P energy: -64.343 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -67.336 flat angles P-C4'-P energy: -50.346 tors. eta vs tors. theta energy: -69.191 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1261.670077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.670077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.670077 (E_RNA) where: Base-Base interactions energy: -717.231 where: short stacking energy: -295.072 Base-Backbone interact. energy: -0.140 local terms energy: -301.299796 where: bonds (distance) C4'-P energy: -55.524 bonds (distance) P-C4' energy: -62.159 flat angles C4'-P-C4' energy: -62.856 flat angles P-C4'-P energy: -44.173 tors. eta vs tors. theta energy: -76.587 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1630.088266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.088266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.088266 (E_RNA) where: Base-Base interactions energy: -973.365 where: short stacking energy: -406.833 Base-Backbone interact. energy: -3.424 local terms energy: -410.299305 where: bonds (distance) C4'-P energy: -71.701 bonds (distance) P-C4' energy: -79.470 flat angles C4'-P-C4' energy: -84.284 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -119.407 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1579.313323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.313323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.513323 (E_RNA) where: Base-Base interactions energy: -907.985 where: short stacking energy: -395.650 Base-Backbone interact. energy: -0.909 local terms energy: -425.619150 where: bonds (distance) C4'-P energy: -75.261 bonds (distance) P-C4' energy: -80.007 flat angles C4'-P-C4' energy: -89.137 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -124.283 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1547.104429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.104429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.904429 (E_RNA) where: Base-Base interactions energy: -917.869 where: short stacking energy: -385.816 Base-Backbone interact. energy: -0.188 local terms energy: -387.847024 where: bonds (distance) C4'-P energy: -66.653 bonds (distance) P-C4' energy: -65.009 flat angles C4'-P-C4' energy: -84.288 flat angles P-C4'-P energy: -54.155 tors. eta vs tors. theta energy: -117.741 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1504.656740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.656740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.856740 (E_RNA) where: Base-Base interactions energy: -882.908 where: short stacking energy: -373.051 Base-Backbone interact. energy: -0.265 local terms energy: -385.684526 where: bonds (distance) C4'-P energy: -74.275 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -79.953 flat angles P-C4'-P energy: -59.746 tors. eta vs tors. theta energy: -102.823 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1454.457822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.457822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.057822 (E_RNA) where: Base-Base interactions energy: -837.512 where: short stacking energy: -330.431 Base-Backbone interact. energy: -1.715 local terms energy: -375.831319 where: bonds (distance) C4'-P energy: -69.020 bonds (distance) P-C4' energy: -67.322 flat angles C4'-P-C4' energy: -79.655 flat angles P-C4'-P energy: -60.903 tors. eta vs tors. theta energy: -98.931 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1379.143695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.143695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.543695 (E_RNA) where: Base-Base interactions energy: -803.507 where: short stacking energy: -331.179 Base-Backbone interact. energy: -1.832 local terms energy: -336.204475 where: bonds (distance) C4'-P energy: -66.272 bonds (distance) P-C4' energy: -66.342 flat angles C4'-P-C4' energy: -78.128 flat angles P-C4'-P energy: -41.539 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1352.081239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.081239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.481239 (E_RNA) where: Base-Base interactions energy: -754.165 where: short stacking energy: -314.806 Base-Backbone interact. energy: -2.969 local terms energy: -357.347561 where: bonds (distance) C4'-P energy: -68.466 bonds (distance) P-C4' energy: -73.748 flat angles C4'-P-C4' energy: -75.825 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -90.493 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1308.205958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.205958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.005958 (E_RNA) where: Base-Base interactions energy: -745.322 where: short stacking energy: -314.776 Base-Backbone interact. energy: 0.231 local terms energy: -321.914868 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -61.738 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -80.539 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1271.650272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.650272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.050272 (E_RNA) where: Base-Base interactions energy: -717.083 where: short stacking energy: -291.467 Base-Backbone interact. energy: -1.541 local terms energy: -315.425709 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -66.798 flat angles C4'-P-C4' energy: -72.036 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1226.893215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.893215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.293215 (E_RNA) where: Base-Base interactions energy: -690.624 where: short stacking energy: -290.555 Base-Backbone interact. energy: 0.197 local terms energy: -307.866077 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -68.739 flat angles C4'-P-C4' energy: -68.269 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -80.958 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1617.788646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.788646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.788646 (E_RNA) where: Base-Base interactions energy: -934.776 where: short stacking energy: -402.958 Base-Backbone interact. energy: -2.938 local terms energy: -437.074066 where: bonds (distance) C4'-P energy: -87.065 bonds (distance) P-C4' energy: -69.905 flat angles C4'-P-C4' energy: -89.685 flat angles P-C4'-P energy: -71.660 tors. eta vs tors. theta energy: -118.758 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1568.933508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.933508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.133508 (E_RNA) where: Base-Base interactions energy: -896.297 where: short stacking energy: -383.067 Base-Backbone interact. energy: -4.413 local terms energy: -423.423889 where: bonds (distance) C4'-P energy: -78.907 bonds (distance) P-C4' energy: -72.892 flat angles C4'-P-C4' energy: -91.997 flat angles P-C4'-P energy: -65.104 tors. eta vs tors. theta energy: -114.524 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1568.756058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.756058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.356058 (E_RNA) where: Base-Base interactions energy: -917.307 where: short stacking energy: -389.980 Base-Backbone interact. energy: -4.011 local terms energy: -408.037804 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -77.724 flat angles C4'-P-C4' energy: -80.365 flat angles P-C4'-P energy: -59.886 tors. eta vs tors. theta energy: -118.063 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1531.559023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.559023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.559023 (E_RNA) where: Base-Base interactions energy: -898.259 where: short stacking energy: -371.402 Base-Backbone interact. energy: -2.175 local terms energy: -388.125712 where: bonds (distance) C4'-P energy: -74.506 bonds (distance) P-C4' energy: -63.806 flat angles C4'-P-C4' energy: -89.430 flat angles P-C4'-P energy: -60.366 tors. eta vs tors. theta energy: -100.017 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1452.338758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.338758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.338758 (E_RNA) where: Base-Base interactions energy: -847.455 where: short stacking energy: -348.089 Base-Backbone interact. energy: -1.536 local terms energy: -360.347023 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -74.245 flat angles C4'-P-C4' energy: -81.031 flat angles P-C4'-P energy: -45.410 tors. eta vs tors. theta energy: -100.937 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1384.099926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.099926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.099926 (E_RNA) where: Base-Base interactions energy: -772.006 where: short stacking energy: -312.007 Base-Backbone interact. energy: -3.546 local terms energy: -365.548044 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -80.526 flat angles P-C4'-P energy: -52.488 tors. eta vs tors. theta energy: -91.025 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1338.021662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.021662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.821662 (E_RNA) where: Base-Base interactions energy: -754.903 where: short stacking energy: -306.475 Base-Backbone interact. energy: -1.862 local terms energy: -340.056388 where: bonds (distance) C4'-P energy: -72.464 bonds (distance) P-C4' energy: -64.831 flat angles C4'-P-C4' energy: -71.708 flat angles P-C4'-P energy: -50.361 tors. eta vs tors. theta energy: -80.691 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1282.810038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.810038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.410038 (E_RNA) where: Base-Base interactions energy: -709.013 where: short stacking energy: -299.255 Base-Backbone interact. energy: -0.214 local terms energy: -334.182684 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -71.096 flat angles C4'-P-C4' energy: -62.971 flat angles P-C4'-P energy: -59.347 tors. eta vs tors. theta energy: -79.593 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1254.818327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.818327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.418327 (E_RNA) where: Base-Base interactions energy: -724.672 where: short stacking energy: -304.041 Base-Backbone interact. energy: 2.398 local terms energy: -293.143804 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -56.977 flat angles P-C4'-P energy: -44.504 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1210.131777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.131777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.531777 (E_RNA) where: Base-Base interactions energy: -684.518 where: short stacking energy: -270.418 Base-Backbone interact. energy: -1.406 local terms energy: -286.607654 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -62.030 flat angles C4'-P-C4' energy: -59.033 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -69.951 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1655.171926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.171926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.171926 (E_RNA) where: Base-Base interactions energy: -993.951 where: short stacking energy: -407.215 Base-Backbone interact. energy: -2.687 local terms energy: -415.534382 where: bonds (distance) C4'-P energy: -74.641 bonds (distance) P-C4' energy: -80.137 flat angles C4'-P-C4' energy: -86.396 flat angles P-C4'-P energy: -57.706 tors. eta vs tors. theta energy: -116.654 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1573.454152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.454152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.054152 (E_RNA) where: Base-Base interactions energy: -914.793 where: short stacking energy: -393.352 Base-Backbone interact. energy: -1.916 local terms energy: -417.345078 where: bonds (distance) C4'-P energy: -71.078 bonds (distance) P-C4' energy: -82.187 flat angles C4'-P-C4' energy: -86.145 flat angles P-C4'-P energy: -61.048 tors. eta vs tors. theta energy: -116.888 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1549.098710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.098710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.298710 (E_RNA) where: Base-Base interactions energy: -900.942 where: short stacking energy: -381.783 Base-Backbone interact. energy: -1.018 local terms energy: -402.338407 where: bonds (distance) C4'-P energy: -78.649 bonds (distance) P-C4' energy: -68.341 flat angles C4'-P-C4' energy: -91.665 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -109.223 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1506.102826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.102826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.902826 (E_RNA) where: Base-Base interactions energy: -868.830 where: short stacking energy: -374.866 Base-Backbone interact. energy: -2.082 local terms energy: -393.991161 where: bonds (distance) C4'-P energy: -64.212 bonds (distance) P-C4' energy: -75.950 flat angles C4'-P-C4' energy: -80.267 flat angles P-C4'-P energy: -62.205 tors. eta vs tors. theta energy: -111.356 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1463.564842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.564842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.564842 (E_RNA) where: Base-Base interactions energy: -861.234 where: short stacking energy: -345.174 Base-Backbone interact. energy: 4.820 local terms energy: -364.151548 where: bonds (distance) C4'-P energy: -63.057 bonds (distance) P-C4' energy: -83.654 flat angles C4'-P-C4' energy: -84.043 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -87.704 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1410.520016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.520016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.920016 (E_RNA) where: Base-Base interactions energy: -824.499 where: short stacking energy: -342.865 Base-Backbone interact. energy: -0.910 local terms energy: -347.511309 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -59.434 flat angles C4'-P-C4' energy: -75.491 flat angles P-C4'-P energy: -52.094 tors. eta vs tors. theta energy: -96.998 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1315.697405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.697405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.497405 (E_RNA) where: Base-Base interactions energy: -721.260 where: short stacking energy: -291.501 Base-Backbone interact. energy: -1.128 local terms energy: -352.109185 where: bonds (distance) C4'-P energy: -62.827 bonds (distance) P-C4' energy: -67.877 flat angles C4'-P-C4' energy: -83.889 flat angles P-C4'-P energy: -50.591 tors. eta vs tors. theta energy: -86.924 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1309.483616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.483616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.083616 (E_RNA) where: Base-Base interactions energy: -746.236 where: short stacking energy: -315.529 Base-Backbone interact. energy: -1.696 local terms energy: -322.151407 where: bonds (distance) C4'-P energy: -45.885 bonds (distance) P-C4' energy: -67.941 flat angles C4'-P-C4' energy: -79.856 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -88.211 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1291.452838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.452838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.252838 (E_RNA) where: Base-Base interactions energy: -750.902 where: short stacking energy: -309.787 Base-Backbone interact. energy: -0.971 local terms energy: -307.379423 where: bonds (distance) C4'-P energy: -67.085 bonds (distance) P-C4' energy: -56.457 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -83.324 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1237.602580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.602580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.802580 (E_RNA) where: Base-Base interactions energy: -691.908 where: short stacking energy: -282.471 Base-Backbone interact. energy: -2.646 local terms energy: -307.248863 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -63.781 flat angles C4'-P-C4' energy: -68.696 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -71.893 Dist. restrs. and SS energy: -235.800 (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: 323 Temperature: 0.900000 Total energy: -1632.421843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.421843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.021843 (E_RNA) where: Base-Base interactions energy: -955.076 where: short stacking energy: -395.406 Base-Backbone interact. energy: -5.394 local terms energy: -432.551381 where: bonds (distance) C4'-P energy: -75.974 bonds (distance) P-C4' energy: -83.299 flat angles C4'-P-C4' energy: -84.308 flat angles P-C4'-P energy: -67.372 tors. eta vs tors. theta energy: -121.598 Dist. restrs. and SS energy: -239.400 (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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1555.135279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.135279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.135279 (E_RNA) where: Base-Base interactions energy: -919.188 where: short stacking energy: -386.796 Base-Backbone interact. energy: -4.525 local terms energy: -388.423000 where: bonds (distance) C4'-P energy: -70.706 bonds (distance) P-C4' energy: -66.493 flat angles C4'-P-C4' energy: -86.076 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -105.314 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1543.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.714229 (E_RNA) where: Base-Base interactions energy: -915.553 where: short stacking energy: -385.259 Base-Backbone interact. energy: -3.295 local terms energy: -381.866779 where: bonds (distance) C4'-P energy: -71.469 bonds (distance) P-C4' energy: -69.142 flat angles C4'-P-C4' energy: -81.364 flat angles P-C4'-P energy: -51.584 tors. eta vs tors. theta energy: -108.308 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1513.895067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.895067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.495067 (E_RNA) where: Base-Base interactions energy: -876.375 where: short stacking energy: -374.738 Base-Backbone interact. energy: -1.565 local terms energy: -396.555168 where: bonds (distance) C4'-P energy: -68.035 bonds (distance) P-C4' energy: -79.996 flat angles C4'-P-C4' energy: -84.098 flat angles P-C4'-P energy: -49.360 tors. eta vs tors. theta energy: -115.066 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1447.838203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.838203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.038203 (E_RNA) where: Base-Base interactions energy: -857.389 where: short stacking energy: -354.201 Base-Backbone interact. energy: -1.000 local terms energy: -344.649451 where: bonds (distance) C4'-P energy: -68.893 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1373.944343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.944343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.944343 (E_RNA) where: Base-Base interactions energy: -778.726 where: short stacking energy: -330.257 Base-Backbone interact. energy: 1.008 local terms energy: -353.226104 where: bonds (distance) C4'-P energy: -73.438 bonds (distance) P-C4' energy: -61.024 flat angles C4'-P-C4' energy: -80.874 flat angles P-C4'-P energy: -56.855 tors. eta vs tors. theta energy: -81.035 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1356.859795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.859795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.059795 (E_RNA) where: Base-Base interactions energy: -760.532 where: short stacking energy: -320.535 Base-Backbone interact. energy: -4.316 local terms energy: -347.211133 where: bonds (distance) C4'-P energy: -64.873 bonds (distance) P-C4' energy: -66.543 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -58.073 tors. eta vs tors. theta energy: -84.331 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1312.983681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.983681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.783681 (E_RNA) where: Base-Base interactions energy: -735.328 where: short stacking energy: -315.781 Base-Backbone interact. energy: -0.435 local terms energy: -336.020609 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -68.609 flat angles C4'-P-C4' energy: -70.399 flat angles P-C4'-P energy: -50.867 tors. eta vs tors. theta energy: -85.175 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1256.491028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.491028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.891028 (E_RNA) where: Base-Base interactions energy: -713.111 where: short stacking energy: -285.063 Base-Backbone interact. energy: -2.263 local terms energy: -303.516769 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -70.032 flat angles C4'-P-C4' energy: -65.715 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -79.481 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1223.130101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.130101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.330101 (E_RNA) where: Base-Base interactions energy: -673.930 where: short stacking energy: -274.523 Base-Backbone interact. energy: 0.459 local terms energy: -313.859099 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -65.138 flat angles C4'-P-C4' energy: -72.131 flat angles P-C4'-P energy: -53.574 tors. eta vs tors. theta energy: -68.048 Dist. restrs. and SS energy: -235.800 (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: 324 Temperature: 0.900000 Total energy: -1647.850197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.850197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.850197 (E_RNA) where: Base-Base interactions energy: -980.333 where: short stacking energy: -409.970 Base-Backbone interact. energy: -1.606 local terms energy: -422.910398 where: bonds (distance) C4'-P energy: -81.575 bonds (distance) P-C4' energy: -81.681 flat angles C4'-P-C4' energy: -87.718 flat angles P-C4'-P energy: -57.565 tors. eta vs tors. theta energy: -114.371 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1582.846542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.846542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.646542 (E_RNA) where: Base-Base interactions energy: -937.824 where: short stacking energy: -385.474 Base-Backbone interact. energy: -2.766 local terms energy: -401.056317 where: bonds (distance) C4'-P energy: -72.107 bonds (distance) P-C4' energy: -74.239 flat angles C4'-P-C4' energy: -86.048 flat angles P-C4'-P energy: -61.666 tors. eta vs tors. theta energy: -106.996 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1542.133590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.133590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.333590 (E_RNA) where: Base-Base interactions energy: -895.535 where: short stacking energy: -384.404 Base-Backbone interact. energy: -4.785 local terms energy: -397.013560 where: bonds (distance) C4'-P energy: -78.584 bonds (distance) P-C4' energy: -70.974 flat angles C4'-P-C4' energy: -79.596 flat angles P-C4'-P energy: -49.455 tors. eta vs tors. theta energy: -118.404 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1530.941624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.941624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.741624 (E_RNA) where: Base-Base interactions energy: -894.608 where: short stacking energy: -374.836 Base-Backbone interact. energy: -0.887 local terms energy: -394.247008 where: bonds (distance) C4'-P energy: -74.370 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -90.418 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -105.542 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1458.930394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.930394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.130394 (E_RNA) where: Base-Base interactions energy: -848.150 where: short stacking energy: -360.100 Base-Backbone interact. energy: -3.191 local terms energy: -362.789083 where: bonds (distance) C4'-P energy: -64.539 bonds (distance) P-C4' energy: -59.340 flat angles C4'-P-C4' energy: -75.915 flat angles P-C4'-P energy: -58.955 tors. eta vs tors. theta energy: -104.040 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1358.200153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.200153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.800153 (E_RNA) where: Base-Base interactions energy: -777.231 where: short stacking energy: -337.337 Base-Backbone interact. energy: -1.054 local terms energy: -340.515102 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -62.892 flat angles C4'-P-C4' energy: -68.504 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -90.165 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1296.682060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.682060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.682060 (E_RNA) where: Base-Base interactions energy: -721.540 where: short stacking energy: -303.648 Base-Backbone interact. energy: 1.691 local terms energy: -342.833243 where: bonds (distance) C4'-P energy: -72.314 bonds (distance) P-C4' energy: -76.695 flat angles C4'-P-C4' energy: -68.716 flat angles P-C4'-P energy: -48.174 tors. eta vs tors. theta energy: -76.934 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1311.340558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.340558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.140558 (E_RNA) where: Base-Base interactions energy: -738.846 where: short stacking energy: -306.105 Base-Backbone interact. energy: -2.698 local terms energy: -328.597157 where: bonds (distance) C4'-P energy: -67.058 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -81.949 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1268.905509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.905509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.905509 (E_RNA) where: Base-Base interactions energy: -728.360 where: short stacking energy: -295.216 Base-Backbone interact. energy: -0.120 local terms energy: -306.425297 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -65.247 flat angles C4'-P-C4' energy: -65.253 flat angles P-C4'-P energy: -58.432 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1225.233880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.233880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.433880 (E_RNA) where: Base-Base interactions energy: -701.521 where: short stacking energy: -310.072 Base-Backbone interact. energy: 0.182 local terms energy: -297.095032 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -62.563 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -46.433 tors. eta vs tors. theta energy: -70.271 Dist. restrs. and SS energy: -226.800 (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: 325 Temperature: 0.900000 Total energy: -1632.442494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.442494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.442494 (E_RNA) where: Base-Base interactions energy: -956.702 where: short stacking energy: -401.533 Base-Backbone interact. energy: -5.455 local terms energy: -427.285640 where: bonds (distance) C4'-P energy: -72.602 bonds (distance) P-C4' energy: -83.669 flat angles C4'-P-C4' energy: -91.923 flat angles P-C4'-P energy: -58.191 tors. eta vs tors. theta energy: -120.901 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1579.151057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.151057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.951057 (E_RNA) where: Base-Base interactions energy: -924.796 where: short stacking energy: -397.043 Base-Backbone interact. energy: -0.897 local terms energy: -412.258048 where: bonds (distance) C4'-P energy: -81.819 bonds (distance) P-C4' energy: -74.441 flat angles C4'-P-C4' energy: -82.364 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -121.727 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1506.228500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.228500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.428500 (E_RNA) where: Base-Base interactions energy: -878.796 where: short stacking energy: -355.209 Base-Backbone interact. energy: -1.973 local terms energy: -380.658896 where: bonds (distance) C4'-P energy: -70.752 bonds (distance) P-C4' energy: -75.003 flat angles C4'-P-C4' energy: -84.485 flat angles P-C4'-P energy: -53.239 tors. eta vs tors. theta energy: -97.179 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1506.194625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.194625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.194625 (E_RNA) where: Base-Base interactions energy: -878.107 where: short stacking energy: -380.951 Base-Backbone interact. energy: -0.721 local terms energy: -384.366585 where: bonds (distance) C4'-P energy: -64.199 bonds (distance) P-C4' energy: -68.166 flat angles C4'-P-C4' energy: -82.777 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -114.907 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1477.792280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.792280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.992280 (E_RNA) where: Base-Base interactions energy: -857.475 where: short stacking energy: -346.932 Base-Backbone interact. energy: -1.595 local terms energy: -373.922102 where: bonds (distance) C4'-P energy: -64.929 bonds (distance) P-C4' energy: -67.230 flat angles C4'-P-C4' energy: -75.516 flat angles P-C4'-P energy: -58.436 tors. eta vs tors. theta energy: -107.811 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1383.365084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.365084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.565084 (E_RNA) where: Base-Base interactions energy: -803.515 where: short stacking energy: -321.238 Base-Backbone interact. energy: -1.486 local terms energy: -342.564414 where: bonds (distance) C4'-P energy: -67.689 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -69.847 flat angles P-C4'-P energy: -43.262 tors. eta vs tors. theta energy: -90.130 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1308.245054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.245054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.245054 (E_RNA) where: Base-Base interactions energy: -738.246 where: short stacking energy: -297.693 Base-Backbone interact. energy: -1.867 local terms energy: -325.131966 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -68.623 flat angles C4'-P-C4' energy: -70.119 flat angles P-C4'-P energy: -49.925 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1320.250095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.250095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.050095 (E_RNA) where: Base-Base interactions energy: -763.483 where: short stacking energy: -314.247 Base-Backbone interact. energy: -2.425 local terms energy: -313.141803 where: bonds (distance) C4'-P energy: -67.992 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -95.229 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1262.629433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.629433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.629433 (E_RNA) where: Base-Base interactions energy: -708.143 where: short stacking energy: -299.503 Base-Backbone interact. energy: -0.199 local terms energy: -320.286757 where: bonds (distance) C4'-P energy: -63.639 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -70.562 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -84.189 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1241.139228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.139228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.139228 (E_RNA) where: Base-Base interactions energy: -691.140 where: short stacking energy: -287.834 Base-Backbone interact. energy: -1.354 local terms energy: -305.645102 where: bonds (distance) C4'-P energy: -64.622 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -64.477 flat angles P-C4'-P energy: -43.753 tors. eta vs tors. theta energy: -67.688 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1603.568862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.568862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.568862 (E_RNA) where: Base-Base interactions energy: -934.665 where: short stacking energy: -391.432 Base-Backbone interact. energy: -3.578 local terms energy: -422.325736 where: bonds (distance) C4'-P energy: -75.200 bonds (distance) P-C4' energy: -80.559 flat angles C4'-P-C4' energy: -90.620 flat angles P-C4'-P energy: -60.547 tors. eta vs tors. theta energy: -115.399 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1613.705259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.705259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.705259 (E_RNA) where: Base-Base interactions energy: -960.935 where: short stacking energy: -408.895 Base-Backbone interact. energy: -5.513 local terms energy: -404.257154 where: bonds (distance) C4'-P energy: -74.065 bonds (distance) P-C4' energy: -77.677 flat angles C4'-P-C4' energy: -75.557 flat angles P-C4'-P energy: -63.303 tors. eta vs tors. theta energy: -113.655 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1519.359294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.359294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.159294 (E_RNA) where: Base-Base interactions energy: -901.199 where: short stacking energy: -372.398 Base-Backbone interact. energy: -1.379 local terms energy: -375.581661 where: bonds (distance) C4'-P energy: -63.775 bonds (distance) P-C4' energy: -75.150 flat angles C4'-P-C4' energy: -86.876 flat angles P-C4'-P energy: -53.893 tors. eta vs tors. theta energy: -95.888 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1491.956596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.956596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.156596 (E_RNA) where: Base-Base interactions energy: -857.388 where: short stacking energy: -356.808 Base-Backbone interact. energy: -0.185 local terms energy: -389.584127 where: bonds (distance) C4'-P energy: -75.372 bonds (distance) P-C4' energy: -82.433 flat angles C4'-P-C4' energy: -78.544 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -99.093 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1455.607597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.607597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.407597 (E_RNA) where: Base-Base interactions energy: -828.534 where: short stacking energy: -352.419 Base-Backbone interact. energy: 0.526 local terms energy: -386.399881 where: bonds (distance) C4'-P energy: -67.145 bonds (distance) P-C4' energy: -77.035 flat angles C4'-P-C4' energy: -84.803 flat angles P-C4'-P energy: -56.981 tors. eta vs tors. theta energy: -100.436 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1402.412407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.412407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.612407 (E_RNA) where: Base-Base interactions energy: -786.350 where: short stacking energy: -320.078 Base-Backbone interact. energy: -3.081 local terms energy: -368.181076 where: bonds (distance) C4'-P energy: -73.946 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -78.943 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -94.891 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1347.733595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.733595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.533595 (E_RNA) where: Base-Base interactions energy: -754.589 where: short stacking energy: -303.220 Base-Backbone interact. energy: -3.902 local terms energy: -348.042666 where: bonds (distance) C4'-P energy: -65.488 bonds (distance) P-C4' energy: -70.760 flat angles C4'-P-C4' energy: -76.760 flat angles P-C4'-P energy: -55.515 tors. eta vs tors. theta energy: -79.520 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1302.651000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.651000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.251000 (E_RNA) where: Base-Base interactions energy: -738.007 where: short stacking energy: -310.337 Base-Backbone interact. energy: 1.247 local terms energy: -326.491057 where: bonds (distance) C4'-P energy: -64.144 bonds (distance) P-C4' energy: -74.482 flat angles C4'-P-C4' energy: -66.234 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -83.590 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1256.910502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.910502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.710502 (E_RNA) where: Base-Base interactions energy: -698.558 where: short stacking energy: -284.869 Base-Backbone interact. energy: -0.520 local terms energy: -316.632426 where: bonds (distance) C4'-P energy: -62.891 bonds (distance) P-C4' energy: -76.836 flat angles C4'-P-C4' energy: -64.012 flat angles P-C4'-P energy: -41.097 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1240.512553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.512553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.512553 (E_RNA) where: Base-Base interactions energy: -702.262 where: short stacking energy: -292.728 Base-Backbone interact. energy: -0.250 local terms energy: -304.001104 where: bonds (distance) C4'-P energy: -66.538 bonds (distance) P-C4' energy: -62.006 flat angles C4'-P-C4' energy: -67.712 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1609.290997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.290997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.490997 (E_RNA) where: Base-Base interactions energy: -933.614 where: short stacking energy: -400.358 Base-Backbone interact. energy: -2.355 local terms energy: -428.521340 where: bonds (distance) C4'-P energy: -80.308 bonds (distance) P-C4' energy: -85.223 flat angles C4'-P-C4' energy: -90.311 flat angles P-C4'-P energy: -60.218 tors. eta vs tors. theta energy: -112.461 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1606.956050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.956050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.156050 (E_RNA) where: Base-Base interactions energy: -933.872 where: short stacking energy: -394.622 Base-Backbone interact. energy: -1.723 local terms energy: -426.561086 where: bonds (distance) C4'-P energy: -70.088 bonds (distance) P-C4' energy: -81.909 flat angles C4'-P-C4' energy: -90.231 flat angles P-C4'-P energy: -60.880 tors. eta vs tors. theta energy: -123.453 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1518.426853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.426853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.226853 (E_RNA) where: Base-Base interactions energy: -895.356 where: short stacking energy: -387.392 Base-Backbone interact. energy: 1.243 local terms energy: -383.113467 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -84.675 flat angles C4'-P-C4' energy: -71.081 flat angles P-C4'-P energy: -49.748 tors. eta vs tors. theta energy: -106.692 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1479.739328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.739328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.739328 (E_RNA) where: Base-Base interactions energy: -862.087 where: short stacking energy: -357.207 Base-Backbone interact. energy: -0.296 local terms energy: -374.356218 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -62.725 flat angles C4'-P-C4' energy: -86.512 flat angles P-C4'-P energy: -55.000 tors. eta vs tors. theta energy: -98.496 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1490.523143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.523143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.523143 (E_RNA) where: Base-Base interactions energy: -881.476 where: short stacking energy: -370.460 Base-Backbone interact. energy: -2.156 local terms energy: -363.891213 where: bonds (distance) C4'-P energy: -73.140 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -74.350 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -98.986 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1392.391075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.391075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.391075 (E_RNA) where: Base-Base interactions energy: -793.569 where: short stacking energy: -343.142 Base-Backbone interact. energy: -2.248 local terms energy: -353.573211 where: bonds (distance) C4'-P energy: -69.866 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -80.146 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -101.056 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1333.843921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.843921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.643921 (E_RNA) where: Base-Base interactions energy: -741.510 where: short stacking energy: -295.007 Base-Backbone interact. energy: -3.185 local terms energy: -347.948604 where: bonds (distance) C4'-P energy: -78.749 bonds (distance) P-C4' energy: -65.201 flat angles C4'-P-C4' energy: -80.774 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -78.341 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1299.643749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.643749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.443749 (E_RNA) where: Base-Base interactions energy: -727.868 where: short stacking energy: -307.999 Base-Backbone interact. energy: -1.565 local terms energy: -338.010848 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -81.034 flat angles C4'-P-C4' energy: -74.706 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -78.983 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1301.782230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.782230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.382230 (E_RNA) where: Base-Base interactions energy: -716.190 where: short stacking energy: -280.057 Base-Backbone interact. energy: -4.017 local terms energy: -342.176076 where: bonds (distance) C4'-P energy: -70.775 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -57.527 tors. eta vs tors. theta energy: -74.752 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1260.699976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.699976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.499976 (E_RNA) where: Base-Base interactions energy: -711.094 where: short stacking energy: -273.981 Base-Backbone interact. energy: 0.804 local terms energy: -318.209293 where: bonds (distance) C4'-P energy: -60.731 bonds (distance) P-C4' energy: -70.001 flat angles C4'-P-C4' energy: -66.750 flat angles P-C4'-P energy: -43.798 tors. eta vs tors. theta energy: -76.929 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1638.430170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.430170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.630170 (E_RNA) where: Base-Base interactions energy: -976.681 where: short stacking energy: -399.880 Base-Backbone interact. energy: -4.283 local terms energy: -412.666186 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -71.420 flat angles C4'-P-C4' energy: -91.217 flat angles P-C4'-P energy: -64.534 tors. eta vs tors. theta energy: -116.518 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1550.039266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.039266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.639266 (E_RNA) where: Base-Base interactions energy: -912.083 where: short stacking energy: -381.687 Base-Backbone interact. energy: 0.406 local terms energy: -398.962376 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -71.502 flat angles C4'-P-C4' energy: -94.341 flat angles P-C4'-P energy: -54.941 tors. eta vs tors. theta energy: -112.940 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1537.891317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.891317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.891317 (E_RNA) where: Base-Base interactions energy: -913.357 where: short stacking energy: -389.045 Base-Backbone interact. energy: -4.408 local terms energy: -377.125813 where: bonds (distance) C4'-P energy: -73.470 bonds (distance) P-C4' energy: -68.646 flat angles C4'-P-C4' energy: -75.283 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -110.889 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1481.953137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.953137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.753137 (E_RNA) where: Base-Base interactions energy: -850.624 where: short stacking energy: -372.994 Base-Backbone interact. energy: -2.837 local terms energy: -387.291993 where: bonds (distance) C4'-P energy: -68.016 bonds (distance) P-C4' energy: -72.431 flat angles C4'-P-C4' energy: -81.290 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -111.950 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1463.118157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.118157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.518157 (E_RNA) where: Base-Base interactions energy: -863.834 where: short stacking energy: -364.648 Base-Backbone interact. energy: -2.704 local terms energy: -358.980668 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -79.085 flat angles C4'-P-C4' energy: -79.860 flat angles P-C4'-P energy: -49.886 tors. eta vs tors. theta energy: -92.463 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1393.847421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.847421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.447421 (E_RNA) where: Base-Base interactions energy: -790.515 where: short stacking energy: -330.760 Base-Backbone interact. energy: -2.811 local terms energy: -361.121183 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -65.638 flat angles C4'-P-C4' energy: -72.786 flat angles P-C4'-P energy: -56.112 tors. eta vs tors. theta energy: -103.640 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1314.891322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.891322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.091322 (E_RNA) where: Base-Base interactions energy: -760.130 where: short stacking energy: -313.087 Base-Backbone interact. energy: 3.729 local terms energy: -313.690292 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -76.098 flat angles P-C4'-P energy: -49.975 tors. eta vs tors. theta energy: -80.585 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1295.175861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.175861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.775861 (E_RNA) where: Base-Base interactions energy: -725.241 where: short stacking energy: -296.257 Base-Backbone interact. energy: 0.339 local terms energy: -330.873476 where: bonds (distance) C4'-P energy: -65.964 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -47.336 tors. eta vs tors. theta energy: -86.374 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1279.468367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.468367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.468367 (E_RNA) where: Base-Base interactions energy: -726.766 where: short stacking energy: -302.063 Base-Backbone interact. energy: 0.354 local terms energy: -319.056491 where: bonds (distance) C4'-P energy: -69.467 bonds (distance) P-C4' energy: -67.905 flat angles C4'-P-C4' energy: -63.059 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -82.283 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1253.722578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.722578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.322578 (E_RNA) where: Base-Base interactions energy: -711.883 where: short stacking energy: -303.893 Base-Backbone interact. energy: 3.499 local terms energy: -305.937985 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -62.189 flat angles C4'-P-C4' energy: -78.340 flat angles P-C4'-P energy: -47.888 tors. eta vs tors. theta energy: -73.091 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1626.002935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.002935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.602935 (E_RNA) where: Base-Base interactions energy: -952.790 where: short stacking energy: -416.057 Base-Backbone interact. energy: -3.312 local terms energy: -430.501666 where: bonds (distance) C4'-P energy: -79.530 bonds (distance) P-C4' energy: -69.413 flat angles C4'-P-C4' energy: -91.713 flat angles P-C4'-P energy: -62.422 tors. eta vs tors. theta energy: -127.424 Dist. restrs. and SS energy: -239.400 (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: 329 Temperature: 0.950000 Total energy: -1574.972013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.972013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.772013 (E_RNA) where: Base-Base interactions energy: -922.591 where: short stacking energy: -381.233 Base-Backbone interact. energy: -3.441 local terms energy: -407.739801 where: bonds (distance) C4'-P energy: -74.433 bonds (distance) P-C4' energy: -77.567 flat angles C4'-P-C4' energy: -85.306 flat angles P-C4'-P energy: -60.319 tors. eta vs tors. theta energy: -110.115 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1515.424947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.424947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.224947 (E_RNA) where: Base-Base interactions energy: -869.590 where: short stacking energy: -379.511 Base-Backbone interact. energy: -1.287 local terms energy: -403.348497 where: bonds (distance) C4'-P energy: -80.481 bonds (distance) P-C4' energy: -66.461 flat angles C4'-P-C4' energy: -88.326 flat angles P-C4'-P energy: -62.147 tors. eta vs tors. theta energy: -105.934 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1486.757939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.757939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.957939 (E_RNA) where: Base-Base interactions energy: -869.921 where: short stacking energy: -375.188 Base-Backbone interact. energy: -1.401 local terms energy: -370.635784 where: bonds (distance) C4'-P energy: -61.367 bonds (distance) P-C4' energy: -65.547 flat angles C4'-P-C4' energy: -79.286 flat angles P-C4'-P energy: -56.781 tors. eta vs tors. theta energy: -107.655 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1445.764305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.764305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.764305 (E_RNA) where: Base-Base interactions energy: -822.443 where: short stacking energy: -330.955 Base-Backbone interact. energy: -1.088 local terms energy: -379.233022 where: bonds (distance) C4'-P energy: -76.808 bonds (distance) P-C4' energy: -70.235 flat angles C4'-P-C4' energy: -83.444 flat angles P-C4'-P energy: -48.968 tors. eta vs tors. theta energy: -99.777 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1390.814338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.814338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.814338 (E_RNA) where: Base-Base interactions energy: -777.793 where: short stacking energy: -333.765 Base-Backbone interact. energy: 0.904 local terms energy: -370.925154 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -78.760 flat angles C4'-P-C4' energy: -79.678 flat angles P-C4'-P energy: -56.929 tors. eta vs tors. theta energy: -99.899 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1310.753084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.753084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.953084 (E_RNA) where: Base-Base interactions energy: -728.669 where: short stacking energy: -312.584 Base-Backbone interact. energy: -1.959 local terms energy: -344.324359 where: bonds (distance) C4'-P energy: -65.331 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -86.751 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -80.967 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1306.870013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.870013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.070013 (E_RNA) where: Base-Base interactions energy: -753.632 where: short stacking energy: -311.049 Base-Backbone interact. energy: 2.424 local terms energy: -319.862447 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -76.590 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -81.065 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1261.451224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.451224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.651224 (E_RNA) where: Base-Base interactions energy: -712.132 where: short stacking energy: -289.267 Base-Backbone interact. energy: -1.976 local terms energy: -302.543083 where: bonds (distance) C4'-P energy: -62.419 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -79.967 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1273.064898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.064898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.664898 (E_RNA) where: Base-Base interactions energy: -710.670 where: short stacking energy: -288.090 Base-Backbone interact. energy: 0.130 local terms energy: -323.125195 where: bonds (distance) C4'-P energy: -58.989 bonds (distance) P-C4' energy: -67.196 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -82.820 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1660.942529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.942529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.742529 (E_RNA) where: Base-Base interactions energy: -968.528 where: short stacking energy: -400.886 Base-Backbone interact. energy: -2.838 local terms energy: -448.376421 where: bonds (distance) C4'-P energy: -81.024 bonds (distance) P-C4' energy: -84.403 flat angles C4'-P-C4' energy: -90.348 flat angles P-C4'-P energy: -67.416 tors. eta vs tors. theta energy: -125.185 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1591.454884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.454884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.454884 (E_RNA) where: Base-Base interactions energy: -932.562 where: short stacking energy: -405.567 Base-Backbone interact. energy: -0.662 local terms energy: -415.230873 where: bonds (distance) C4'-P energy: -76.003 bonds (distance) P-C4' energy: -71.074 flat angles C4'-P-C4' energy: -86.203 flat angles P-C4'-P energy: -61.661 tors. eta vs tors. theta energy: -120.290 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1522.985474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.985474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.385474 (E_RNA) where: Base-Base interactions energy: -889.487 where: short stacking energy: -376.835 Base-Backbone interact. energy: -2.859 local terms energy: -393.039458 where: bonds (distance) C4'-P energy: -65.101 bonds (distance) P-C4' energy: -84.306 flat angles C4'-P-C4' energy: -78.093 flat angles P-C4'-P energy: -57.256 tors. eta vs tors. theta energy: -108.284 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1457.270739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.270739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.670739 (E_RNA) where: Base-Base interactions energy: -846.609 where: short stacking energy: -350.717 Base-Backbone interact. energy: -3.421 local terms energy: -369.640641 where: bonds (distance) C4'-P energy: -75.783 bonds (distance) P-C4' energy: -73.373 flat angles C4'-P-C4' energy: -78.903 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -93.664 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1441.782684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.782684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.182684 (E_RNA) where: Base-Base interactions energy: -845.791 where: short stacking energy: -358.202 Base-Backbone interact. energy: -3.551 local terms energy: -354.840649 where: bonds (distance) C4'-P energy: -62.196 bonds (distance) P-C4' energy: -63.848 flat angles C4'-P-C4' energy: -77.061 flat angles P-C4'-P energy: -47.889 tors. eta vs tors. theta energy: -103.847 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1370.345118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.345118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.345118 (E_RNA) where: Base-Base interactions energy: -776.247 where: short stacking energy: -325.553 Base-Backbone interact. energy: 0.296 local terms energy: -351.393403 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -51.599 flat angles C4'-P-C4' energy: -79.516 flat angles P-C4'-P energy: -60.098 tors. eta vs tors. theta energy: -99.441 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1304.432085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.432085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.432085 (E_RNA) where: Base-Base interactions energy: -742.415 where: short stacking energy: -299.851 Base-Backbone interact. energy: -1.556 local terms energy: -317.461079 where: bonds (distance) C4'-P energy: -61.711 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -77.055 flat angles P-C4'-P energy: -51.455 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1336.230356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.230356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.830356 (E_RNA) where: Base-Base interactions energy: -760.027 where: short stacking energy: -311.665 Base-Backbone interact. energy: -1.198 local terms energy: -335.605655 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -60.824 flat angles C4'-P-C4' energy: -81.252 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -93.203 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1252.236944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.236944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.836944 (E_RNA) where: Base-Base interactions energy: -705.414 where: short stacking energy: -279.891 Base-Backbone interact. energy: -1.930 local terms energy: -305.492803 where: bonds (distance) C4'-P energy: -60.099 bonds (distance) P-C4' energy: -46.441 flat angles C4'-P-C4' energy: -72.705 flat angles P-C4'-P energy: -49.717 tors. eta vs tors. theta energy: -76.531 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1231.619395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.619395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.019395 (E_RNA) where: Base-Base interactions energy: -664.254 where: short stacking energy: -283.254 Base-Backbone interact. energy: -0.889 local terms energy: -328.876793 where: bonds (distance) C4'-P energy: -69.164 bonds (distance) P-C4' energy: -70.818 flat angles C4'-P-C4' energy: -69.226 flat angles P-C4'-P energy: -44.589 tors. eta vs tors. theta energy: -75.081 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1640.856704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.856704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.856704 (E_RNA) where: Base-Base interactions energy: -977.286 where: short stacking energy: -415.260 Base-Backbone interact. energy: -3.670 local terms energy: -416.900616 where: bonds (distance) C4'-P energy: -67.939 bonds (distance) P-C4' energy: -82.364 flat angles C4'-P-C4' energy: -85.244 flat angles P-C4'-P energy: -64.981 tors. eta vs tors. theta energy: -116.373 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1596.744436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.744436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.744436 (E_RNA) where: Base-Base interactions energy: -917.038 where: short stacking energy: -397.843 Base-Backbone interact. energy: -0.024 local terms energy: -436.682315 where: bonds (distance) C4'-P energy: -82.396 bonds (distance) P-C4' energy: -79.068 flat angles C4'-P-C4' energy: -89.900 flat angles P-C4'-P energy: -67.473 tors. eta vs tors. theta energy: -117.845 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1507.549066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.549066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.349066 (E_RNA) where: Base-Base interactions energy: -862.688 where: short stacking energy: -360.773 Base-Backbone interact. energy: 2.434 local terms energy: -406.095972 where: bonds (distance) C4'-P energy: -69.938 bonds (distance) P-C4' energy: -77.359 flat angles C4'-P-C4' energy: -96.308 flat angles P-C4'-P energy: -61.888 tors. eta vs tors. theta energy: -100.602 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1488.150214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.150214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.750214 (E_RNA) where: Base-Base interactions energy: -856.623 where: short stacking energy: -362.089 Base-Backbone interact. energy: -3.538 local terms energy: -388.589642 where: bonds (distance) C4'-P energy: -89.037 bonds (distance) P-C4' energy: -74.797 flat angles C4'-P-C4' energy: -81.936 flat angles P-C4'-P energy: -44.152 tors. eta vs tors. theta energy: -98.667 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1464.094372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.094372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.094372 (E_RNA) where: Base-Base interactions energy: -864.990 where: short stacking energy: -360.938 Base-Backbone interact. energy: -0.252 local terms energy: -355.851953 where: bonds (distance) C4'-P energy: -72.193 bonds (distance) P-C4' energy: -67.294 flat angles C4'-P-C4' energy: -74.255 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -102.117 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1342.887209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.887209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.087209 (E_RNA) where: Base-Base interactions energy: -751.880 where: short stacking energy: -318.407 Base-Backbone interact. energy: -4.541 local terms energy: -350.666100 where: bonds (distance) C4'-P energy: -66.091 bonds (distance) P-C4' energy: -61.140 flat angles C4'-P-C4' energy: -75.695 flat angles P-C4'-P energy: -57.410 tors. eta vs tors. theta energy: -90.330 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1351.002537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.002537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.802537 (E_RNA) where: Base-Base interactions energy: -753.309 where: short stacking energy: -312.227 Base-Backbone interact. energy: -0.068 local terms energy: -356.424675 where: bonds (distance) C4'-P energy: -67.710 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -88.094 flat angles P-C4'-P energy: -51.477 tors. eta vs tors. theta energy: -72.472 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1339.134741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.134741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.934741 (E_RNA) where: Base-Base interactions energy: -770.103 where: short stacking energy: -321.335 Base-Backbone interact. energy: 5.483 local terms energy: -333.315214 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -75.576 flat angles P-C4'-P energy: -51.168 tors. eta vs tors. theta energy: -85.655 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1256.003891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.003891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.403891 (E_RNA) where: Base-Base interactions energy: -716.533 where: short stacking energy: -289.546 Base-Backbone interact. energy: -1.729 local terms energy: -300.141265 where: bonds (distance) C4'-P energy: -67.638 bonds (distance) P-C4' energy: -57.745 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -75.461 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1231.731420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.731420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.531420 (E_RNA) where: Base-Base interactions energy: -680.354 where: short stacking energy: -275.033 Base-Backbone interact. energy: -3.657 local terms energy: -315.520500 where: bonds (distance) C4'-P energy: -67.122 bonds (distance) P-C4' energy: -66.257 flat angles C4'-P-C4' energy: -66.247 flat angles P-C4'-P energy: -44.739 tors. eta vs tors. theta energy: -71.155 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1625.603233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.603233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.403233 (E_RNA) where: Base-Base interactions energy: -946.943 where: short stacking energy: -391.745 Base-Backbone interact. energy: -5.609 local terms energy: -431.851680 where: bonds (distance) C4'-P energy: -79.554 bonds (distance) P-C4' energy: -74.349 flat angles C4'-P-C4' energy: -94.012 flat angles P-C4'-P energy: -62.889 tors. eta vs tors. theta energy: -121.047 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1580.353973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.353973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.953973 (E_RNA) where: Base-Base interactions energy: -921.992 where: short stacking energy: -400.606 Base-Backbone interact. energy: -1.135 local terms energy: -417.827292 where: bonds (distance) C4'-P energy: -76.356 bonds (distance) P-C4' energy: -69.439 flat angles C4'-P-C4' energy: -84.057 flat angles P-C4'-P energy: -66.961 tors. eta vs tors. theta energy: -121.013 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1527.068461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.068461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.068461 (E_RNA) where: Base-Base interactions energy: -883.632 where: short stacking energy: -378.078 Base-Backbone interact. energy: -1.135 local terms energy: -399.302224 where: bonds (distance) C4'-P energy: -65.055 bonds (distance) P-C4' energy: -73.727 flat angles C4'-P-C4' energy: -85.295 flat angles P-C4'-P energy: -60.725 tors. eta vs tors. theta energy: -114.501 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1475.909037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.909037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.709037 (E_RNA) where: Base-Base interactions energy: -857.057 where: short stacking energy: -374.471 Base-Backbone interact. energy: -2.738 local terms energy: -374.913581 where: bonds (distance) C4'-P energy: -62.122 bonds (distance) P-C4' energy: -76.295 flat angles C4'-P-C4' energy: -87.703 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -99.881 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1462.607551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.607551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.607551 (E_RNA) where: Base-Base interactions energy: -852.518 where: short stacking energy: -361.270 Base-Backbone interact. energy: -3.016 local terms energy: -364.073583 where: bonds (distance) C4'-P energy: -73.547 bonds (distance) P-C4' energy: -63.796 flat angles C4'-P-C4' energy: -80.583 flat angles P-C4'-P energy: -45.363 tors. eta vs tors. theta energy: -100.785 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1349.538503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.538503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.738503 (E_RNA) where: Base-Base interactions energy: -744.906 where: short stacking energy: -316.636 Base-Backbone interact. energy: -4.691 local terms energy: -355.141221 where: bonds (distance) C4'-P energy: -67.945 bonds (distance) P-C4' energy: -65.507 flat angles C4'-P-C4' energy: -77.845 flat angles P-C4'-P energy: -59.043 tors. eta vs tors. theta energy: -84.801 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1329.727405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.727405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.927405 (E_RNA) where: Base-Base interactions energy: -742.698 where: short stacking energy: -322.375 Base-Backbone interact. energy: -0.892 local terms energy: -341.336906 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -73.649 flat angles C4'-P-C4' energy: -67.468 flat angles P-C4'-P energy: -57.330 tors. eta vs tors. theta energy: -82.121 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1302.659267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.659267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.259267 (E_RNA) where: Base-Base interactions energy: -715.665 where: short stacking energy: -305.475 Base-Backbone interact. energy: -2.264 local terms energy: -345.330577 where: bonds (distance) C4'-P energy: -66.300 bonds (distance) P-C4' energy: -71.600 flat angles C4'-P-C4' energy: -76.919 flat angles P-C4'-P energy: -51.799 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1275.274581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.274581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.274581 (E_RNA) where: Base-Base interactions energy: -715.912 where: short stacking energy: -296.536 Base-Backbone interact. energy: -1.387 local terms energy: -314.975370 where: bonds (distance) C4'-P energy: -61.046 bonds (distance) P-C4' energy: -50.366 flat angles C4'-P-C4' energy: -64.322 flat angles P-C4'-P energy: -59.611 tors. eta vs tors. theta energy: -79.630 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1220.807406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.807406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.207406 (E_RNA) where: Base-Base interactions energy: -722.116 where: short stacking energy: -295.782 Base-Backbone interact. energy: -0.973 local terms energy: -260.117990 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -54.767 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -71.358 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1625.978695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.978695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.978695 (E_RNA) where: Base-Base interactions energy: -951.369 where: short stacking energy: -398.210 Base-Backbone interact. energy: -3.481 local terms energy: -428.128866 where: bonds (distance) C4'-P energy: -79.525 bonds (distance) P-C4' energy: -78.952 flat angles C4'-P-C4' energy: -84.950 flat angles P-C4'-P energy: -60.350 tors. eta vs tors. theta energy: -124.351 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1575.096182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.096182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.096182 (E_RNA) where: Base-Base interactions energy: -904.422 where: short stacking energy: -380.003 Base-Backbone interact. energy: -3.342 local terms energy: -424.332357 where: bonds (distance) C4'-P energy: -78.074 bonds (distance) P-C4' energy: -82.110 flat angles C4'-P-C4' energy: -90.034 flat angles P-C4'-P energy: -55.472 tors. eta vs tors. theta energy: -118.643 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1510.211894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.211894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.211894 (E_RNA) where: Base-Base interactions energy: -872.499 where: short stacking energy: -368.411 Base-Backbone interact. energy: -1.622 local terms energy: -393.091428 where: bonds (distance) C4'-P energy: -70.241 bonds (distance) P-C4' energy: -73.319 flat angles C4'-P-C4' energy: -85.572 flat angles P-C4'-P energy: -59.173 tors. eta vs tors. theta energy: -104.786 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1494.049837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.049837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.849837 (E_RNA) where: Base-Base interactions energy: -867.702 where: short stacking energy: -372.321 Base-Backbone interact. energy: 0.495 local terms energy: -385.642075 where: bonds (distance) C4'-P energy: -75.664 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -77.641 flat angles P-C4'-P energy: -59.955 tors. eta vs tors. theta energy: -104.706 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1461.009198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.009198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.609198 (E_RNA) where: Base-Base interactions energy: -863.557 where: short stacking energy: -352.580 Base-Backbone interact. energy: 0.750 local terms energy: -358.802217 where: bonds (distance) C4'-P energy: -71.250 bonds (distance) P-C4' energy: -68.983 flat angles C4'-P-C4' energy: -70.147 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -103.770 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1369.471773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.471773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.871773 (E_RNA) where: Base-Base interactions energy: -768.160 where: short stacking energy: -319.495 Base-Backbone interact. energy: -1.495 local terms energy: -362.216920 where: bonds (distance) C4'-P energy: -60.580 bonds (distance) P-C4' energy: -82.243 flat angles C4'-P-C4' energy: -79.302 flat angles P-C4'-P energy: -47.096 tors. eta vs tors. theta energy: -92.997 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1321.425043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.425043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.025043 (E_RNA) where: Base-Base interactions energy: -753.345 where: short stacking energy: -322.550 Base-Backbone interact. energy: -1.510 local terms energy: -327.169952 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -66.367 flat angles C4'-P-C4' energy: -70.675 flat angles P-C4'-P energy: -51.458 tors. eta vs tors. theta energy: -85.333 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1299.442276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.442276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.842276 (E_RNA) where: Base-Base interactions energy: -727.643 where: short stacking energy: -303.447 Base-Backbone interact. energy: -1.348 local terms energy: -332.851929 where: bonds (distance) C4'-P energy: -59.319 bonds (distance) P-C4' energy: -71.723 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -90.861 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1285.517002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.517002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.317002 (E_RNA) where: Base-Base interactions energy: -726.389 where: short stacking energy: -291.692 Base-Backbone interact. energy: -4.234 local terms energy: -313.694303 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -70.026 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -86.512 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1211.103176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.103176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.703176 (E_RNA) where: Base-Base interactions energy: -691.856 where: short stacking energy: -283.005 Base-Backbone interact. energy: -0.272 local terms energy: -279.575441 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -69.719 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1592.468873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.468873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.668873 (E_RNA) where: Base-Base interactions energy: -934.471 where: short stacking energy: -387.839 Base-Backbone interact. energy: -3.349 local terms energy: -409.848884 where: bonds (distance) C4'-P energy: -83.184 bonds (distance) P-C4' energy: -67.669 flat angles C4'-P-C4' energy: -90.726 flat angles P-C4'-P energy: -57.873 tors. eta vs tors. theta energy: -110.397 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1613.292806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.292806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.492806 (E_RNA) where: Base-Base interactions energy: -959.634 where: short stacking energy: -407.550 Base-Backbone interact. energy: -2.473 local terms energy: -406.385221 where: bonds (distance) C4'-P energy: -76.198 bonds (distance) P-C4' energy: -76.903 flat angles C4'-P-C4' energy: -86.244 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -117.848 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1537.738735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.738735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.738735 (E_RNA) where: Base-Base interactions energy: -900.166 where: short stacking energy: -379.412 Base-Backbone interact. energy: -2.672 local terms energy: -391.899927 where: bonds (distance) C4'-P energy: -71.271 bonds (distance) P-C4' energy: -82.628 flat angles C4'-P-C4' energy: -75.816 flat angles P-C4'-P energy: -56.388 tors. eta vs tors. theta energy: -105.797 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1481.003731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.003731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.003731 (E_RNA) where: Base-Base interactions energy: -839.544 where: short stacking energy: -344.710 Base-Backbone interact. energy: -2.186 local terms energy: -396.273550 where: bonds (distance) C4'-P energy: -80.471 bonds (distance) P-C4' energy: -70.282 flat angles C4'-P-C4' energy: -88.472 flat angles P-C4'-P energy: -54.834 tors. eta vs tors. theta energy: -102.214 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1477.311627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.311627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.511627 (E_RNA) where: Base-Base interactions energy: -863.181 where: short stacking energy: -375.367 Base-Backbone interact. energy: -1.576 local terms energy: -376.754262 where: bonds (distance) C4'-P energy: -70.192 bonds (distance) P-C4' energy: -63.874 flat angles C4'-P-C4' energy: -80.204 flat angles P-C4'-P energy: -52.232 tors. eta vs tors. theta energy: -110.253 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1380.604390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.604390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.604390 (E_RNA) where: Base-Base interactions energy: -769.858 where: short stacking energy: -315.987 Base-Backbone interact. energy: -3.510 local terms energy: -364.236050 where: bonds (distance) C4'-P energy: -68.113 bonds (distance) P-C4' energy: -74.387 flat angles C4'-P-C4' energy: -77.870 flat angles P-C4'-P energy: -55.381 tors. eta vs tors. theta energy: -88.484 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1349.338460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.338460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.938460 (E_RNA) where: Base-Base interactions energy: -771.997 where: short stacking energy: -338.225 Base-Backbone interact. energy: -1.499 local terms energy: -336.442406 where: bonds (distance) C4'-P energy: -56.982 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -78.157 flat angles P-C4'-P energy: -42.984 tors. eta vs tors. theta energy: -97.439 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1303.121370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.121370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.121370 (E_RNA) where: Base-Base interactions energy: -735.434 where: short stacking energy: -303.162 Base-Backbone interact. energy: 6.437 local terms energy: -331.124173 where: bonds (distance) C4'-P energy: -68.785 bonds (distance) P-C4' energy: -64.397 flat angles C4'-P-C4' energy: -72.890 flat angles P-C4'-P energy: -39.433 tors. eta vs tors. theta energy: -85.618 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1256.149228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.149228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.549228 (E_RNA) where: Base-Base interactions energy: -701.447 where: short stacking energy: -300.169 Base-Backbone interact. energy: -1.380 local terms energy: -315.722129 where: bonds (distance) C4'-P energy: -61.685 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -64.837 flat angles P-C4'-P energy: -47.216 tors. eta vs tors. theta energy: -81.813 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1261.350732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.350732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.350732 (E_RNA) where: Base-Base interactions energy: -696.143 where: short stacking energy: -280.337 Base-Backbone interact. energy: -2.903 local terms energy: -328.304157 where: bonds (distance) C4'-P energy: -72.641 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -72.481 flat angles P-C4'-P energy: -52.122 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1598.580539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.580539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.580539 (E_RNA) where: Base-Base interactions energy: -927.808 where: short stacking energy: -395.110 Base-Backbone interact. energy: -2.180 local terms energy: -425.592854 where: bonds (distance) C4'-P energy: -86.464 bonds (distance) P-C4' energy: -74.778 flat angles C4'-P-C4' energy: -87.902 flat angles P-C4'-P energy: -60.249 tors. eta vs tors. theta energy: -116.200 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1619.542785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.542785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.342785 (E_RNA) where: Base-Base interactions energy: -968.797 where: short stacking energy: -388.930 Base-Backbone interact. energy: -3.570 local terms energy: -405.975510 where: bonds (distance) C4'-P energy: -74.851 bonds (distance) P-C4' energy: -74.779 flat angles C4'-P-C4' energy: -78.219 flat angles P-C4'-P energy: -60.693 tors. eta vs tors. theta energy: -117.434 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1543.272666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.272666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.272666 (E_RNA) where: Base-Base interactions energy: -888.185 where: short stacking energy: -370.074 Base-Backbone interact. energy: -2.328 local terms energy: -409.759734 where: bonds (distance) C4'-P energy: -77.893 bonds (distance) P-C4' energy: -78.990 flat angles C4'-P-C4' energy: -87.971 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -109.263 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1503.113242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.113242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.313242 (E_RNA) where: Base-Base interactions energy: -868.713 where: short stacking energy: -354.877 Base-Backbone interact. energy: -2.003 local terms energy: -387.597032 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -74.509 flat angles C4'-P-C4' energy: -80.732 flat angles P-C4'-P energy: -51.020 tors. eta vs tors. theta energy: -110.230 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1484.010309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.010309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.810309 (E_RNA) where: Base-Base interactions energy: -842.657 where: short stacking energy: -350.702 Base-Backbone interact. energy: -2.836 local terms energy: -397.317866 where: bonds (distance) C4'-P energy: -75.392 bonds (distance) P-C4' energy: -70.649 flat angles C4'-P-C4' energy: -85.581 flat angles P-C4'-P energy: -60.100 tors. eta vs tors. theta energy: -105.596 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1369.407780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.407780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.207780 (E_RNA) where: Base-Base interactions energy: -781.367 where: short stacking energy: -328.648 Base-Backbone interact. energy: -1.447 local terms energy: -345.393959 where: bonds (distance) C4'-P energy: -56.705 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -83.449 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -95.792 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1346.110137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.110137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.910137 (E_RNA) where: Base-Base interactions energy: -757.332 where: short stacking energy: -300.163 Base-Backbone interact. energy: -2.579 local terms energy: -344.999171 where: bonds (distance) C4'-P energy: -69.024 bonds (distance) P-C4' energy: -64.016 flat angles C4'-P-C4' energy: -80.795 flat angles P-C4'-P energy: -46.897 tors. eta vs tors. theta energy: -84.267 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1292.322271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.322271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.122271 (E_RNA) where: Base-Base interactions energy: -721.210 where: short stacking energy: -297.716 Base-Backbone interact. energy: -1.152 local terms energy: -328.760046 where: bonds (distance) C4'-P energy: -55.650 bonds (distance) P-C4' energy: -71.782 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -53.517 tors. eta vs tors. theta energy: -78.761 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1251.657592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.657592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.457592 (E_RNA) where: Base-Base interactions energy: -707.389 where: short stacking energy: -287.769 Base-Backbone interact. energy: -0.124 local terms energy: -302.944655 where: bonds (distance) C4'-P energy: -65.145 bonds (distance) P-C4' energy: -63.188 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -75.093 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1260.878157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.878157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.478157 (E_RNA) where: Base-Base interactions energy: -715.336 where: short stacking energy: -290.766 Base-Backbone interact. energy: -0.426 local terms energy: -305.716377 where: bonds (distance) C4'-P energy: -53.091 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -68.297 flat angles P-C4'-P energy: -51.509 tors. eta vs tors. theta energy: -74.500 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1608.420119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.420119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.620119 (E_RNA) where: Base-Base interactions energy: -935.653 where: short stacking energy: -404.507 Base-Backbone interact. energy: -1.893 local terms energy: -435.074556 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -74.749 flat angles C4'-P-C4' energy: -92.406 flat angles P-C4'-P energy: -74.382 tors. eta vs tors. theta energy: -126.707 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1639.470533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.470533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.270533 (E_RNA) where: Base-Base interactions energy: -961.176 where: short stacking energy: -415.666 Base-Backbone interact. energy: -1.678 local terms energy: -435.416462 where: bonds (distance) C4'-P energy: -83.110 bonds (distance) P-C4' energy: -78.557 flat angles C4'-P-C4' energy: -89.985 flat angles P-C4'-P energy: -58.909 tors. eta vs tors. theta energy: -124.855 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1547.751525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.751525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.551525 (E_RNA) where: Base-Base interactions energy: -892.194 where: short stacking energy: -390.690 Base-Backbone interact. energy: -1.720 local terms energy: -412.636883 where: bonds (distance) C4'-P energy: -73.861 bonds (distance) P-C4' energy: -78.963 flat angles C4'-P-C4' energy: -89.125 flat angles P-C4'-P energy: -61.585 tors. eta vs tors. theta energy: -109.103 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1478.988807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.988807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.588807 (E_RNA) where: Base-Base interactions energy: -853.252 where: short stacking energy: -364.559 Base-Backbone interact. energy: 1.716 local terms energy: -388.052441 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -77.454 flat angles C4'-P-C4' energy: -87.512 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -110.690 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1447.792594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.792594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.392594 (E_RNA) where: Base-Base interactions energy: -829.964 where: short stacking energy: -336.951 Base-Backbone interact. energy: 0.716 local terms energy: -379.145063 where: bonds (distance) C4'-P energy: -68.606 bonds (distance) P-C4' energy: -70.519 flat angles C4'-P-C4' energy: -83.325 flat angles P-C4'-P energy: -62.054 tors. eta vs tors. theta energy: -94.641 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1374.220802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.220802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.620802 (E_RNA) where: Base-Base interactions energy: -778.704 where: short stacking energy: -322.979 Base-Backbone interact. energy: -1.464 local terms energy: -356.453018 where: bonds (distance) C4'-P energy: -76.345 bonds (distance) P-C4' energy: -61.638 flat angles C4'-P-C4' energy: -71.611 flat angles P-C4'-P energy: -49.934 tors. eta vs tors. theta energy: -96.925 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1339.732741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.732741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.732741 (E_RNA) where: Base-Base interactions energy: -747.691 where: short stacking energy: -318.398 Base-Backbone interact. energy: -0.964 local terms energy: -348.077322 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -73.301 flat angles C4'-P-C4' energy: -74.679 flat angles P-C4'-P energy: -55.555 tors. eta vs tors. theta energy: -83.002 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1314.439421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.439421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.239421 (E_RNA) where: Base-Base interactions energy: -760.174 where: short stacking energy: -318.481 Base-Backbone interact. energy: 1.490 local terms energy: -314.556285 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -59.397 flat angles C4'-P-C4' energy: -76.455 flat angles P-C4'-P energy: -47.330 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1262.459933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.459933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.859933 (E_RNA) where: Base-Base interactions energy: -693.019 where: short stacking energy: -285.741 Base-Backbone interact. energy: 7.014 local terms energy: -338.855026 where: bonds (distance) C4'-P energy: -65.864 bonds (distance) P-C4' energy: -64.414 flat angles C4'-P-C4' energy: -81.021 flat angles P-C4'-P energy: -50.262 tors. eta vs tors. theta energy: -77.294 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1259.710980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.710980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.710980 (E_RNA) where: Base-Base interactions energy: -697.027 where: short stacking energy: -283.678 Base-Backbone interact. energy: -1.157 local terms energy: -327.527024 where: bonds (distance) C4'-P energy: -67.462 bonds (distance) P-C4' energy: -69.264 flat angles C4'-P-C4' energy: -75.433 flat angles P-C4'-P energy: -41.592 tors. eta vs tors. theta energy: -73.776 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1604.962052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.962052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.762052 (E_RNA) where: Base-Base interactions energy: -934.928 where: short stacking energy: -395.908 Base-Backbone interact. energy: -2.904 local terms energy: -425.930224 where: bonds (distance) C4'-P energy: -77.977 bonds (distance) P-C4' energy: -73.746 flat angles C4'-P-C4' energy: -85.290 flat angles P-C4'-P energy: -71.060 tors. eta vs tors. theta energy: -117.858 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1626.508109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.508109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.108109 (E_RNA) where: Base-Base interactions energy: -964.532 where: short stacking energy: -407.181 Base-Backbone interact. energy: -2.805 local terms energy: -419.771404 where: bonds (distance) C4'-P energy: -73.349 bonds (distance) P-C4' energy: -80.718 flat angles C4'-P-C4' energy: -84.289 flat angles P-C4'-P energy: -51.279 tors. eta vs tors. theta energy: -130.136 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1537.100838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.100838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.300838 (E_RNA) where: Base-Base interactions energy: -897.414 where: short stacking energy: -390.622 Base-Backbone interact. energy: -3.303 local terms energy: -391.583142 where: bonds (distance) C4'-P energy: -74.835 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -85.693 flat angles P-C4'-P energy: -57.958 tors. eta vs tors. theta energy: -104.704 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1518.675716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.675716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.075716 (E_RNA) where: Base-Base interactions energy: -884.773 where: short stacking energy: -389.111 Base-Backbone interact. energy: -4.246 local terms energy: -392.056174 where: bonds (distance) C4'-P energy: -60.840 bonds (distance) P-C4' energy: -82.409 flat angles C4'-P-C4' energy: -82.471 flat angles P-C4'-P energy: -56.357 tors. eta vs tors. theta energy: -109.979 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1456.453698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.453698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.253698 (E_RNA) where: Base-Base interactions energy: -849.427 where: short stacking energy: -351.521 Base-Backbone interact. energy: -1.081 local terms energy: -364.745793 where: bonds (distance) C4'-P energy: -72.072 bonds (distance) P-C4' energy: -65.112 flat angles C4'-P-C4' energy: -82.119 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -98.107 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1388.080935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.080935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.880935 (E_RNA) where: Base-Base interactions energy: -782.665 where: short stacking energy: -336.028 Base-Backbone interact. energy: -2.990 local terms energy: -361.226325 where: bonds (distance) C4'-P energy: -68.657 bonds (distance) P-C4' energy: -76.055 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -46.349 tors. eta vs tors. theta energy: -95.190 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1349.243341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.243341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.843341 (E_RNA) where: Base-Base interactions energy: -799.921 where: short stacking energy: -329.089 Base-Backbone interact. energy: 5.195 local terms energy: -315.117652 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -61.500 flat angles C4'-P-C4' energy: -75.839 flat angles P-C4'-P energy: -49.539 tors. eta vs tors. theta energy: -83.078 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1311.474575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.474575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.474575 (E_RNA) where: Base-Base interactions energy: -748.563 where: short stacking energy: -318.929 Base-Backbone interact. energy: 1.083 local terms energy: -329.994896 where: bonds (distance) C4'-P energy: -55.111 bonds (distance) P-C4' energy: -65.192 flat angles C4'-P-C4' energy: -70.732 flat angles P-C4'-P energy: -53.133 tors. eta vs tors. theta energy: -85.827 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1275.625640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.625640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.625640 (E_RNA) where: Base-Base interactions energy: -726.313 where: short stacking energy: -298.496 Base-Backbone interact. energy: 1.288 local terms energy: -316.600705 where: bonds (distance) C4'-P energy: -74.429 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -77.482 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -77.796 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1263.907859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.907859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.707859 (E_RNA) where: Base-Base interactions energy: -712.664 where: short stacking energy: -293.212 Base-Backbone interact. energy: -1.709 local terms energy: -308.334815 where: bonds (distance) C4'-P energy: -59.590 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -78.763 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1617.730403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.730403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.930403 (E_RNA) where: Base-Base interactions energy: -947.202 where: short stacking energy: -403.069 Base-Backbone interact. energy: -1.420 local terms energy: -424.307545 where: bonds (distance) C4'-P energy: -75.550 bonds (distance) P-C4' energy: -79.285 flat angles C4'-P-C4' energy: -89.590 flat angles P-C4'-P energy: -60.633 tors. eta vs tors. theta energy: -119.250 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1626.325781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.325781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.525781 (E_RNA) where: Base-Base interactions energy: -963.842 where: short stacking energy: -411.925 Base-Backbone interact. energy: -2.059 local terms energy: -415.624615 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -78.075 flat angles C4'-P-C4' energy: -91.307 flat angles P-C4'-P energy: -55.385 tors. eta vs tors. theta energy: -125.599 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1553.277521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.277521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.477521 (E_RNA) where: Base-Base interactions energy: -899.684 where: short stacking energy: -383.704 Base-Backbone interact. energy: -1.640 local terms energy: -407.153878 where: bonds (distance) C4'-P energy: -77.856 bonds (distance) P-C4' energy: -73.461 flat angles C4'-P-C4' energy: -81.285 flat angles P-C4'-P energy: -62.747 tors. eta vs tors. theta energy: -111.805 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1519.804451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.804451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.804451 (E_RNA) where: Base-Base interactions energy: -879.111 where: short stacking energy: -369.368 Base-Backbone interact. energy: -3.252 local terms energy: -394.441590 where: bonds (distance) C4'-P energy: -77.909 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -79.607 flat angles P-C4'-P energy: -56.473 tors. eta vs tors. theta energy: -112.801 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1483.486084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.486084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.486084 (E_RNA) where: Base-Base interactions energy: -850.551 where: short stacking energy: -369.480 Base-Backbone interact. energy: -3.752 local terms energy: -386.182852 where: bonds (distance) C4'-P energy: -68.478 bonds (distance) P-C4' energy: -66.079 flat angles C4'-P-C4' energy: -83.092 flat angles P-C4'-P energy: -62.494 tors. eta vs tors. theta energy: -106.040 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1349.968764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.968764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.368764 (E_RNA) where: Base-Base interactions energy: -755.023 where: short stacking energy: -305.520 Base-Backbone interact. energy: -3.881 local terms energy: -353.464354 where: bonds (distance) C4'-P energy: -65.402 bonds (distance) P-C4' energy: -78.833 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -61.078 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1317.157079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.157079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.757079 (E_RNA) where: Base-Base interactions energy: -741.155 where: short stacking energy: -317.148 Base-Backbone interact. energy: -1.638 local terms energy: -334.964334 where: bonds (distance) C4'-P energy: -65.479 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -80.685 flat angles P-C4'-P energy: -43.714 tors. eta vs tors. theta energy: -82.559 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1301.902332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.902332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.702332 (E_RNA) where: Base-Base interactions energy: -726.511 where: short stacking energy: -292.035 Base-Backbone interact. energy: -0.154 local terms energy: -334.038064 where: bonds (distance) C4'-P energy: -65.684 bonds (distance) P-C4' energy: -68.379 flat angles C4'-P-C4' energy: -78.939 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -80.176 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1278.046165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.046165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.046165 (E_RNA) where: Base-Base interactions energy: -718.997 where: short stacking energy: -299.306 Base-Backbone interact. energy: 2.651 local terms energy: -318.699718 where: bonds (distance) C4'-P energy: -64.460 bonds (distance) P-C4' energy: -62.587 flat angles C4'-P-C4' energy: -73.717 flat angles P-C4'-P energy: -46.210 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1235.460889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.460889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.260889 (E_RNA) where: Base-Base interactions energy: -713.173 where: short stacking energy: -276.940 Base-Backbone interact. energy: -0.814 local terms energy: -289.273612 where: bonds (distance) C4'-P energy: -55.408 bonds (distance) P-C4' energy: -54.602 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -43.843 tors. eta vs tors. theta energy: -67.495 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1630.829466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.829466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.429466 (E_RNA) where: Base-Base interactions energy: -955.374 where: short stacking energy: -411.917 Base-Backbone interact. energy: -2.772 local terms energy: -433.283240 where: bonds (distance) C4'-P energy: -76.773 bonds (distance) P-C4' energy: -78.843 flat angles C4'-P-C4' energy: -90.463 flat angles P-C4'-P energy: -66.122 tors. eta vs tors. theta energy: -121.082 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1624.018252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.018252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.018252 (E_RNA) where: Base-Base interactions energy: -958.541 where: short stacking energy: -405.816 Base-Backbone interact. energy: -3.031 local terms energy: -419.446103 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -74.900 flat angles C4'-P-C4' energy: -88.944 flat angles P-C4'-P energy: -64.937 tors. eta vs tors. theta energy: -127.289 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1514.808082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.808082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.408082 (E_RNA) where: Base-Base interactions energy: -887.245 where: short stacking energy: -366.319 Base-Backbone interact. energy: 0.869 local terms energy: -389.031546 where: bonds (distance) C4'-P energy: -78.133 bonds (distance) P-C4' energy: -69.982 flat angles C4'-P-C4' energy: -77.837 flat angles P-C4'-P energy: -61.754 tors. eta vs tors. theta energy: -101.326 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1546.962202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.962202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.362202 (E_RNA) where: Base-Base interactions energy: -901.906 where: short stacking energy: -379.637 Base-Backbone interact. energy: -1.614 local terms energy: -405.841800 where: bonds (distance) C4'-P energy: -69.123 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -84.781 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -113.503 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1462.631773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.631773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.431773 (E_RNA) where: Base-Base interactions energy: -855.101 where: short stacking energy: -349.383 Base-Backbone interact. energy: -2.735 local terms energy: -363.595039 where: bonds (distance) C4'-P energy: -68.139 bonds (distance) P-C4' energy: -70.817 flat angles C4'-P-C4' energy: -80.462 flat angles P-C4'-P energy: -46.441 tors. eta vs tors. theta energy: -97.736 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1366.074418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.074418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.074418 (E_RNA) where: Base-Base interactions energy: -780.483 where: short stacking energy: -326.276 Base-Backbone interact. energy: -2.046 local terms energy: -340.545087 where: bonds (distance) C4'-P energy: -62.108 bonds (distance) P-C4' energy: -71.505 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -52.553 tors. eta vs tors. theta energy: -84.440 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1350.656323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.656323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.656323 (E_RNA) where: Base-Base interactions energy: -752.953 where: short stacking energy: -306.222 Base-Backbone interact. energy: -2.569 local terms energy: -361.135234 where: bonds (distance) C4'-P energy: -62.118 bonds (distance) P-C4' energy: -80.587 flat angles C4'-P-C4' energy: -82.622 flat angles P-C4'-P energy: -44.037 tors. eta vs tors. theta energy: -91.770 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1289.074378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.074378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.674378 (E_RNA) where: Base-Base interactions energy: -741.077 where: short stacking energy: -303.970 Base-Backbone interact. energy: -1.810 local terms energy: -306.788024 where: bonds (distance) C4'-P energy: -59.627 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -60.949 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -85.612 Dist. restrs. and SS energy: -239.400 (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: 339 Temperature: 1.300000 Total energy: -1273.606981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.606981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.206981 (E_RNA) where: Base-Base interactions energy: -704.042 where: short stacking energy: -281.119 Base-Backbone interact. energy: 3.210 local terms energy: -333.375541 where: bonds (distance) C4'-P energy: -73.324 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -77.344 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -67.169 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1254.278259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.278259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.278259 (E_RNA) where: Base-Base interactions energy: -713.496 where: short stacking energy: -286.047 Base-Backbone interact. energy: -2.964 local terms energy: -294.818334 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -61.875 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1627.800564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.800564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.800564 (E_RNA) where: Base-Base interactions energy: -946.874 where: short stacking energy: -383.321 Base-Backbone interact. energy: -4.882 local terms energy: -433.044587 where: bonds (distance) C4'-P energy: -74.999 bonds (distance) P-C4' energy: -82.590 flat angles C4'-P-C4' energy: -94.626 flat angles P-C4'-P energy: -58.484 tors. eta vs tors. theta energy: -122.346 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1618.282451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.282451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.882451 (E_RNA) where: Base-Base interactions energy: -960.057 where: short stacking energy: -403.569 Base-Backbone interact. energy: 2.317 local terms energy: -421.142726 where: bonds (distance) C4'-P energy: -72.800 bonds (distance) P-C4' energy: -78.350 flat angles C4'-P-C4' energy: -87.212 flat angles P-C4'-P energy: -65.724 tors. eta vs tors. theta energy: -117.058 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1528.971807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.971807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.171807 (E_RNA) where: Base-Base interactions energy: -879.359 where: short stacking energy: -380.904 Base-Backbone interact. energy: -1.815 local terms energy: -402.998150 where: bonds (distance) C4'-P energy: -73.707 bonds (distance) P-C4' energy: -75.785 flat angles C4'-P-C4' energy: -89.788 flat angles P-C4'-P energy: -62.233 tors. eta vs tors. theta energy: -101.485 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1481.735643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.735643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.935643 (E_RNA) where: Base-Base interactions energy: -873.146 where: short stacking energy: -365.386 Base-Backbone interact. energy: -1.816 local terms energy: -361.973518 where: bonds (distance) C4'-P energy: -70.724 bonds (distance) P-C4' energy: -64.983 flat angles C4'-P-C4' energy: -81.409 flat angles P-C4'-P energy: -47.824 tors. eta vs tors. theta energy: -97.033 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1445.317557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.317557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.117557 (E_RNA) where: Base-Base interactions energy: -846.069 where: short stacking energy: -345.769 Base-Backbone interact. energy: -1.745 local terms energy: -356.302973 where: bonds (distance) C4'-P energy: -79.590 bonds (distance) P-C4' energy: -57.155 flat angles C4'-P-C4' energy: -73.500 flat angles P-C4'-P energy: -45.650 tors. eta vs tors. theta energy: -100.409 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1359.984995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.984995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.984995 (E_RNA) where: Base-Base interactions energy: -778.212 where: short stacking energy: -321.887 Base-Backbone interact. energy: -0.467 local terms energy: -338.306557 where: bonds (distance) C4'-P energy: -74.702 bonds (distance) P-C4' energy: -61.439 flat angles C4'-P-C4' energy: -69.561 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -76.502 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1346.782797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.782797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.182797 (E_RNA) where: Base-Base interactions energy: -752.522 where: short stacking energy: -310.477 Base-Backbone interact. energy: -1.718 local terms energy: -354.943487 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -71.553 flat angles C4'-P-C4' energy: -81.282 flat angles P-C4'-P energy: -55.625 tors. eta vs tors. theta energy: -84.799 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1301.354627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.354627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.154627 (E_RNA) where: Base-Base interactions energy: -717.987 where: short stacking energy: -293.792 Base-Backbone interact. energy: -0.907 local terms energy: -341.260525 where: bonds (distance) C4'-P energy: -64.719 bonds (distance) P-C4' energy: -71.969 flat angles C4'-P-C4' energy: -67.425 flat angles P-C4'-P energy: -53.899 tors. eta vs tors. theta energy: -83.248 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1257.772574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.772574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.372574 (E_RNA) where: Base-Base interactions energy: -705.390 where: short stacking energy: -296.641 Base-Backbone interact. energy: 1.238 local terms energy: -314.221201 where: bonds (distance) C4'-P energy: -69.591 bonds (distance) P-C4' energy: -60.919 flat angles C4'-P-C4' energy: -73.704 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -75.294 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1222.805772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.805772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.605772 (E_RNA) where: Base-Base interactions energy: -695.563 where: short stacking energy: -286.399 Base-Backbone interact. energy: -0.042 local terms energy: -286.001072 where: bonds (distance) C4'-P energy: -52.387 bonds (distance) P-C4' energy: -66.820 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -69.157 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1621.912064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.912064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.712064 (E_RNA) where: Base-Base interactions energy: -946.196 where: short stacking energy: -393.330 Base-Backbone interact. energy: -4.119 local terms energy: -430.396843 where: bonds (distance) C4'-P energy: -74.612 bonds (distance) P-C4' energy: -75.883 flat angles C4'-P-C4' energy: -91.294 flat angles P-C4'-P energy: -63.867 tors. eta vs tors. theta energy: -124.742 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1619.728196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.728196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.328196 (E_RNA) where: Base-Base interactions energy: -946.561 where: short stacking energy: -402.394 Base-Backbone interact. energy: -4.236 local terms energy: -429.531118 where: bonds (distance) C4'-P energy: -71.266 bonds (distance) P-C4' energy: -83.777 flat angles C4'-P-C4' energy: -87.984 flat angles P-C4'-P energy: -64.198 tors. eta vs tors. theta energy: -122.307 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1522.669312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.669312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.069312 (E_RNA) where: Base-Base interactions energy: -893.177 where: short stacking energy: -382.428 Base-Backbone interact. energy: -3.458 local terms energy: -388.434896 where: bonds (distance) C4'-P energy: -71.818 bonds (distance) P-C4' energy: -75.937 flat angles C4'-P-C4' energy: -79.974 flat angles P-C4'-P energy: -57.468 tors. eta vs tors. theta energy: -103.238 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1513.512794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.512794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.112794 (E_RNA) where: Base-Base interactions energy: -874.030 where: short stacking energy: -382.595 Base-Backbone interact. energy: -3.479 local terms energy: -396.603627 where: bonds (distance) C4'-P energy: -72.817 bonds (distance) P-C4' energy: -74.833 flat angles C4'-P-C4' energy: -77.685 flat angles P-C4'-P energy: -54.107 tors. eta vs tors. theta energy: -117.162 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1460.329875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.329875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.929875 (E_RNA) where: Base-Base interactions energy: -858.860 where: short stacking energy: -364.016 Base-Backbone interact. energy: 0.056 local terms energy: -362.126280 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -71.636 flat angles C4'-P-C4' energy: -77.739 flat angles P-C4'-P energy: -49.950 tors. eta vs tors. theta energy: -107.396 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1364.528482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.528482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.528482 (E_RNA) where: Base-Base interactions energy: -759.657 where: short stacking energy: -315.931 Base-Backbone interact. energy: -2.845 local terms energy: -359.025884 where: bonds (distance) C4'-P energy: -67.323 bonds (distance) P-C4' energy: -73.864 flat angles C4'-P-C4' energy: -75.817 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -83.805 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1312.329746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.329746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.929746 (E_RNA) where: Base-Base interactions energy: -725.948 where: short stacking energy: -303.803 Base-Backbone interact. energy: -2.733 local terms energy: -344.248370 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -65.193 flat angles C4'-P-C4' energy: -76.990 flat angles P-C4'-P energy: -52.605 tors. eta vs tors. theta energy: -85.643 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1299.409834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.409834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.009834 (E_RNA) where: Base-Base interactions energy: -739.605 where: short stacking energy: -299.204 Base-Backbone interact. energy: -2.258 local terms energy: -318.146287 where: bonds (distance) C4'-P energy: -71.385 bonds (distance) P-C4' energy: -64.991 flat angles C4'-P-C4' energy: -66.465 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1252.330572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.330572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.530572 (E_RNA) where: Base-Base interactions energy: -697.357 where: short stacking energy: -279.357 Base-Backbone interact. energy: -0.162 local terms energy: -319.011477 where: bonds (distance) C4'-P energy: -57.920 bonds (distance) P-C4' energy: -68.115 flat angles C4'-P-C4' energy: -72.694 flat angles P-C4'-P energy: -54.389 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1228.092363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.092363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.692363 (E_RNA) where: Base-Base interactions energy: -695.854 where: short stacking energy: -282.628 Base-Backbone interact. energy: -1.725 local terms energy: -300.113943 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -76.691 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -71.720 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1625.515984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.515984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.315984 (E_RNA) where: Base-Base interactions energy: -958.236 where: short stacking energy: -402.369 Base-Backbone interact. energy: -1.915 local terms energy: -424.164923 where: bonds (distance) C4'-P energy: -82.860 bonds (distance) P-C4' energy: -85.094 flat angles C4'-P-C4' energy: -77.808 flat angles P-C4'-P energy: -59.678 tors. eta vs tors. theta energy: -118.725 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1602.175361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.175361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.175361 (E_RNA) where: Base-Base interactions energy: -931.828 where: short stacking energy: -379.202 Base-Backbone interact. energy: -3.958 local terms energy: -423.389864 where: bonds (distance) C4'-P energy: -75.347 bonds (distance) P-C4' energy: -72.736 flat angles C4'-P-C4' energy: -89.544 flat angles P-C4'-P energy: -68.190 tors. eta vs tors. theta energy: -117.573 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1542.828182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.828182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.828182 (E_RNA) where: Base-Base interactions energy: -905.645 where: short stacking energy: -396.934 Base-Backbone interact. energy: -1.125 local terms energy: -393.057987 where: bonds (distance) C4'-P energy: -66.312 bonds (distance) P-C4' energy: -71.139 flat angles C4'-P-C4' energy: -87.702 flat angles P-C4'-P energy: -49.205 tors. eta vs tors. theta energy: -118.700 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1532.349614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.349614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.349614 (E_RNA) where: Base-Base interactions energy: -887.221 where: short stacking energy: -373.617 Base-Backbone interact. energy: -3.946 local terms energy: -398.183334 where: bonds (distance) C4'-P energy: -73.926 bonds (distance) P-C4' energy: -69.941 flat angles C4'-P-C4' energy: -81.727 flat angles P-C4'-P energy: -58.997 tors. eta vs tors. theta energy: -113.593 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1443.588145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.588145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.788145 (E_RNA) where: Base-Base interactions energy: -822.803 where: short stacking energy: -352.930 Base-Backbone interact. energy: -1.650 local terms energy: -374.335029 where: bonds (distance) C4'-P energy: -66.465 bonds (distance) P-C4' energy: -74.461 flat angles C4'-P-C4' energy: -72.922 flat angles P-C4'-P energy: -58.764 tors. eta vs tors. theta energy: -101.723 Dist. restrs. and SS energy: -244.800 (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: 342 Temperature: 1.150000 Total energy: -1364.907727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.907727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.707727 (E_RNA) where: Base-Base interactions energy: -783.013 where: short stacking energy: -323.929 Base-Backbone interact. energy: -1.320 local terms energy: -339.374641 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -73.787 flat angles C4'-P-C4' energy: -71.559 flat angles P-C4'-P energy: -44.467 tors. eta vs tors. theta energy: -85.763 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1360.687676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.687676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.887676 (E_RNA) where: Base-Base interactions energy: -798.298 where: short stacking energy: -341.741 Base-Backbone interact. energy: -3.388 local terms energy: -314.201656 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -66.308 flat angles C4'-P-C4' energy: -66.693 flat angles P-C4'-P energy: -45.766 tors. eta vs tors. theta energy: -86.955 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1284.647083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.647083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.247083 (E_RNA) where: Base-Base interactions energy: -722.914 where: short stacking energy: -293.585 Base-Backbone interact. energy: -2.523 local terms energy: -319.809755 where: bonds (distance) C4'-P energy: -62.982 bonds (distance) P-C4' energy: -64.571 flat angles C4'-P-C4' energy: -68.293 flat angles P-C4'-P energy: -46.586 tors. eta vs tors. theta energy: -77.377 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1251.322642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.322642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.122642 (E_RNA) where: Base-Base interactions energy: -712.272 where: short stacking energy: -290.379 Base-Backbone interact. energy: -2.406 local terms energy: -295.444293 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -56.751 flat angles C4'-P-C4' energy: -76.794 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -74.101 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1246.554791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.554791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.154791 (E_RNA) where: Base-Base interactions energy: -704.896 where: short stacking energy: -285.236 Base-Backbone interact. energy: 1.553 local terms energy: -303.811162 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -70.394 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -75.373 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1613.728897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.728897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.728897 (E_RNA) where: Base-Base interactions energy: -965.179 where: short stacking energy: -400.585 Base-Backbone interact. energy: -1.893 local terms energy: -403.656490 where: bonds (distance) C4'-P energy: -65.927 bonds (distance) P-C4' energy: -76.044 flat angles C4'-P-C4' energy: -88.109 flat angles P-C4'-P energy: -57.776 tors. eta vs tors. theta energy: -115.801 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1581.301513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.301513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.301513 (E_RNA) where: Base-Base interactions energy: -921.810 where: short stacking energy: -389.494 Base-Backbone interact. energy: -2.982 local terms energy: -413.509104 where: bonds (distance) C4'-P energy: -80.621 bonds (distance) P-C4' energy: -82.491 flat angles C4'-P-C4' energy: -78.514 flat angles P-C4'-P energy: -55.935 tors. eta vs tors. theta energy: -115.948 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1533.745866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.745866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.745866 (E_RNA) where: Base-Base interactions energy: -890.090 where: short stacking energy: -362.038 Base-Backbone interact. energy: -5.782 local terms energy: -394.873718 where: bonds (distance) C4'-P energy: -68.131 bonds (distance) P-C4' energy: -84.134 flat angles C4'-P-C4' energy: -77.715 flat angles P-C4'-P energy: -60.116 tors. eta vs tors. theta energy: -104.778 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1553.421254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.421254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.021254 (E_RNA) where: Base-Base interactions energy: -911.754 where: short stacking energy: -397.071 Base-Backbone interact. energy: 1.286 local terms energy: -403.553311 where: bonds (distance) C4'-P energy: -70.393 bonds (distance) P-C4' energy: -74.473 flat angles C4'-P-C4' energy: -86.350 flat angles P-C4'-P energy: -52.183 tors. eta vs tors. theta energy: -120.154 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1463.491092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.491092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.691092 (E_RNA) where: Base-Base interactions energy: -835.813 where: short stacking energy: -360.476 Base-Backbone interact. energy: -0.396 local terms energy: -382.481551 where: bonds (distance) C4'-P energy: -67.336 bonds (distance) P-C4' energy: -69.148 flat angles C4'-P-C4' energy: -88.909 flat angles P-C4'-P energy: -51.214 tors. eta vs tors. theta energy: -105.874 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1372.341909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.341909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.941909 (E_RNA) where: Base-Base interactions energy: -786.775 where: short stacking energy: -336.707 Base-Backbone interact. energy: 0.811 local terms energy: -346.978155 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -64.948 flat angles C4'-P-C4' energy: -82.988 flat angles P-C4'-P energy: -55.435 tors. eta vs tors. theta energy: -92.332 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1354.282332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.282332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.282332 (E_RNA) where: Base-Base interactions energy: -756.490 where: short stacking energy: -294.474 Base-Backbone interact. energy: -3.169 local terms energy: -351.623372 where: bonds (distance) C4'-P energy: -79.605 bonds (distance) P-C4' energy: -69.560 flat angles C4'-P-C4' energy: -73.199 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -79.466 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1289.031436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.231436 (E_RNA) where: Base-Base interactions energy: -734.566 where: short stacking energy: -310.366 Base-Backbone interact. energy: 0.031 local terms energy: -318.697151 where: bonds (distance) C4'-P energy: -61.415 bonds (distance) P-C4' energy: -70.970 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -50.721 tors. eta vs tors. theta energy: -78.715 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1270.551207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.551207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.951207 (E_RNA) where: Base-Base interactions energy: -708.285 where: short stacking energy: -294.294 Base-Backbone interact. energy: -3.579 local terms energy: -321.087362 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -69.294 flat angles C4'-P-C4' energy: -74.604 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -76.511 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1238.592978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.592978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.192978 (E_RNA) where: Base-Base interactions energy: -711.307 where: short stacking energy: -284.936 Base-Backbone interact. energy: -1.135 local terms energy: -295.751292 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -64.372 flat angles C4'-P-C4' energy: -73.085 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1612.015038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.015038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.215038 (E_RNA) where: Base-Base interactions energy: -961.548 where: short stacking energy: -395.298 Base-Backbone interact. energy: -0.453 local terms energy: -405.214263 where: bonds (distance) C4'-P energy: -83.026 bonds (distance) P-C4' energy: -69.068 flat angles C4'-P-C4' energy: -90.996 flat angles P-C4'-P energy: -42.734 tors. eta vs tors. theta energy: -119.389 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1599.535654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.535654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.535654 (E_RNA) where: Base-Base interactions energy: -943.519 where: short stacking energy: -396.990 Base-Backbone interact. energy: -4.044 local terms energy: -408.972756 where: bonds (distance) C4'-P energy: -74.440 bonds (distance) P-C4' energy: -69.552 flat angles C4'-P-C4' energy: -78.690 flat angles P-C4'-P energy: -65.205 tors. eta vs tors. theta energy: -121.085 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1522.139726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.139726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.539726 (E_RNA) where: Base-Base interactions energy: -875.029 where: short stacking energy: -372.502 Base-Backbone interact. energy: -1.406 local terms energy: -408.104258 where: bonds (distance) C4'-P energy: -73.682 bonds (distance) P-C4' energy: -67.345 flat angles C4'-P-C4' energy: -90.795 flat angles P-C4'-P energy: -63.352 tors. eta vs tors. theta energy: -112.931 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1543.221380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.221380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.221380 (E_RNA) where: Base-Base interactions energy: -885.088 where: short stacking energy: -367.424 Base-Backbone interact. energy: -2.049 local terms energy: -413.084241 where: bonds (distance) C4'-P energy: -73.741 bonds (distance) P-C4' energy: -83.933 flat angles C4'-P-C4' energy: -84.612 flat angles P-C4'-P energy: -54.120 tors. eta vs tors. theta energy: -116.679 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1484.300381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.300381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.100381 (E_RNA) where: Base-Base interactions energy: -845.929 where: short stacking energy: -348.988 Base-Backbone interact. energy: -2.743 local terms energy: -394.428347 where: bonds (distance) C4'-P energy: -81.401 bonds (distance) P-C4' energy: -66.721 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -54.394 tors. eta vs tors. theta energy: -102.557 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1378.294684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.294684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.894684 (E_RNA) where: Base-Base interactions energy: -793.675 where: short stacking energy: -342.130 Base-Backbone interact. energy: -2.355 local terms energy: -342.865495 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -73.963 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -91.457 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1314.602557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.602557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.202557 (E_RNA) where: Base-Base interactions energy: -736.970 where: short stacking energy: -297.497 Base-Backbone interact. energy: -2.042 local terms energy: -336.190241 where: bonds (distance) C4'-P energy: -62.745 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -73.719 flat angles P-C4'-P energy: -52.845 tors. eta vs tors. theta energy: -84.498 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1298.375816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.375816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.375816 (E_RNA) where: Base-Base interactions energy: -734.188 where: short stacking energy: -302.338 Base-Backbone interact. energy: -0.020 local terms energy: -330.167329 where: bonds (distance) C4'-P energy: -61.882 bonds (distance) P-C4' energy: -66.678 flat angles C4'-P-C4' energy: -73.803 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1275.793657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.793657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.593657 (E_RNA) where: Base-Base interactions energy: -716.062 where: short stacking energy: -286.812 Base-Backbone interact. energy: 1.736 local terms energy: -320.268097 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -78.140 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -46.274 tors. eta vs tors. theta energy: -75.012 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1259.153025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.153025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.553025 (E_RNA) where: Base-Base interactions energy: -699.440 where: short stacking energy: -285.180 Base-Backbone interact. energy: -0.631 local terms energy: -321.482568 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -66.052 flat angles C4'-P-C4' energy: -71.427 flat angles P-C4'-P energy: -59.590 tors. eta vs tors. theta energy: -67.134 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1600.369535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.369535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.569535 (E_RNA) where: Base-Base interactions energy: -944.714 where: short stacking energy: -375.826 Base-Backbone interact. energy: -4.699 local terms energy: -406.156669 where: bonds (distance) C4'-P energy: -83.064 bonds (distance) P-C4' energy: -66.799 flat angles C4'-P-C4' energy: -83.693 flat angles P-C4'-P energy: -55.078 tors. eta vs tors. theta energy: -117.523 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1600.958291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.958291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.958291 (E_RNA) where: Base-Base interactions energy: -944.410 where: short stacking energy: -394.575 Base-Backbone interact. energy: -2.614 local terms energy: -410.934993 where: bonds (distance) C4'-P energy: -70.776 bonds (distance) P-C4' energy: -74.859 flat angles C4'-P-C4' energy: -84.474 flat angles P-C4'-P energy: -60.806 tors. eta vs tors. theta energy: -120.019 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1540.542247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.542247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.342247 (E_RNA) where: Base-Base interactions energy: -892.083 where: short stacking energy: -375.693 Base-Backbone interact. energy: -2.426 local terms energy: -404.833270 where: bonds (distance) C4'-P energy: -70.786 bonds (distance) P-C4' energy: -76.087 flat angles C4'-P-C4' energy: -89.913 flat angles P-C4'-P energy: -56.528 tors. eta vs tors. theta energy: -111.520 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1526.951336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.951336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.551336 (E_RNA) where: Base-Base interactions energy: -888.829 where: short stacking energy: -372.841 Base-Backbone interact. energy: 0.371 local terms energy: -399.092738 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -72.747 flat angles C4'-P-C4' energy: -86.738 flat angles P-C4'-P energy: -58.475 tors. eta vs tors. theta energy: -106.145 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1479.161844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.161844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.961844 (E_RNA) where: Base-Base interactions energy: -872.397 where: short stacking energy: -368.262 Base-Backbone interact. energy: 1.699 local terms energy: -367.264106 where: bonds (distance) C4'-P energy: -53.982 bonds (distance) P-C4' energy: -73.167 flat angles C4'-P-C4' energy: -89.645 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -104.759 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1372.845132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.845132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.245132 (E_RNA) where: Base-Base interactions energy: -779.071 where: short stacking energy: -341.620 Base-Backbone interact. energy: -1.358 local terms energy: -354.816039 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -69.183 flat angles C4'-P-C4' energy: -68.943 flat angles P-C4'-P energy: -49.986 tors. eta vs tors. theta energy: -95.941 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1327.870971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.870971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.070971 (E_RNA) where: Base-Base interactions energy: -750.814 where: short stacking energy: -303.567 Base-Backbone interact. energy: -1.995 local terms energy: -330.261480 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -75.544 flat angles C4'-P-C4' energy: -77.955 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -76.594 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1320.907579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.907579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.707579 (E_RNA) where: Base-Base interactions energy: -730.772 where: short stacking energy: -308.883 Base-Backbone interact. energy: -1.187 local terms energy: -356.748429 where: bonds (distance) C4'-P energy: -73.294 bonds (distance) P-C4' energy: -68.466 flat angles C4'-P-C4' energy: -85.260 flat angles P-C4'-P energy: -55.095 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1273.694575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.694575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.694575 (E_RNA) where: Base-Base interactions energy: -679.913 where: short stacking energy: -281.875 Base-Backbone interact. energy: -0.445 local terms energy: -350.337169 where: bonds (distance) C4'-P energy: -74.708 bonds (distance) P-C4' energy: -73.383 flat angles C4'-P-C4' energy: -78.146 flat angles P-C4'-P energy: -47.272 tors. eta vs tors. theta energy: -76.828 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1253.195258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.195258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.595258 (E_RNA) where: Base-Base interactions energy: -720.302 where: short stacking energy: -281.521 Base-Backbone interact. energy: 0.101 local terms energy: -295.394935 where: bonds (distance) C4'-P energy: -53.430 bonds (distance) P-C4' energy: -54.013 flat angles C4'-P-C4' energy: -63.808 flat angles P-C4'-P energy: -50.020 tors. eta vs tors. theta energy: -74.124 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1613.388550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.388550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.388550 (E_RNA) where: Base-Base interactions energy: -967.533 where: short stacking energy: -410.354 Base-Backbone interact. energy: -2.442 local terms energy: -400.413634 where: bonds (distance) C4'-P energy: -68.148 bonds (distance) P-C4' energy: -73.687 flat angles C4'-P-C4' energy: -81.810 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -122.609 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1603.578547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.578547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.378547 (E_RNA) where: Base-Base interactions energy: -943.409 where: short stacking energy: -407.067 Base-Backbone interact. energy: -2.928 local terms energy: -416.040993 where: bonds (distance) C4'-P energy: -77.777 bonds (distance) P-C4' energy: -72.600 flat angles C4'-P-C4' energy: -86.908 flat angles P-C4'-P energy: -60.881 tors. eta vs tors. theta energy: -117.874 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1551.035844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.035844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.835844 (E_RNA) where: Base-Base interactions energy: -904.238 where: short stacking energy: -381.079 Base-Backbone interact. energy: -1.849 local terms energy: -403.748763 where: bonds (distance) C4'-P energy: -63.029 bonds (distance) P-C4' energy: -78.342 flat angles C4'-P-C4' energy: -95.889 flat angles P-C4'-P energy: -54.021 tors. eta vs tors. theta energy: -112.466 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1520.633847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.633847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.233847 (E_RNA) where: Base-Base interactions energy: -908.001 where: short stacking energy: -384.038 Base-Backbone interact. energy: -1.127 local terms energy: -372.105547 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -77.500 flat angles C4'-P-C4' energy: -84.413 flat angles P-C4'-P energy: -51.164 tors. eta vs tors. theta energy: -108.570 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1461.788581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.788581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.588581 (E_RNA) where: Base-Base interactions energy: -851.083 where: short stacking energy: -352.911 Base-Backbone interact. energy: -3.410 local terms energy: -366.095986 where: bonds (distance) C4'-P energy: -65.199 bonds (distance) P-C4' energy: -73.501 flat angles C4'-P-C4' energy: -76.225 flat angles P-C4'-P energy: -52.711 tors. eta vs tors. theta energy: -98.460 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1360.663226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.663226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.263226 (E_RNA) where: Base-Base interactions energy: -790.354 where: short stacking energy: -339.897 Base-Backbone interact. energy: -2.386 local terms energy: -337.523411 where: bonds (distance) C4'-P energy: -65.543 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -76.379 flat angles P-C4'-P energy: -47.515 tors. eta vs tors. theta energy: -91.222 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1326.632552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.632552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.232552 (E_RNA) where: Base-Base interactions energy: -761.786 where: short stacking energy: -324.028 Base-Backbone interact. energy: -0.172 local terms energy: -325.274483 where: bonds (distance) C4'-P energy: -66.038 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -75.243 flat angles P-C4'-P energy: -42.947 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1302.647196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.647196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.647196 (E_RNA) where: Base-Base interactions energy: -734.614 where: short stacking energy: -299.544 Base-Backbone interact. energy: -0.052 local terms energy: -324.981343 where: bonds (distance) C4'-P energy: -66.410 bonds (distance) P-C4' energy: -67.787 flat angles C4'-P-C4' energy: -73.257 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -83.234 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1285.167281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.167281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.367281 (E_RNA) where: Base-Base interactions energy: -735.528 where: short stacking energy: -288.862 Base-Backbone interact. energy: -0.337 local terms energy: -313.501926 where: bonds (distance) C4'-P energy: -61.019 bonds (distance) P-C4' energy: -58.457 flat angles C4'-P-C4' energy: -63.737 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -90.935 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1228.475607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.475607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.275607 (E_RNA) where: Base-Base interactions energy: -695.733 where: short stacking energy: -272.273 Base-Backbone interact. energy: -0.365 local terms energy: -291.178045 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -65.061 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -76.376 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1625.789311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.789311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.789311 (E_RNA) where: Base-Base interactions energy: -957.546 where: short stacking energy: -394.159 Base-Backbone interact. energy: 0.599 local terms energy: -425.842104 where: bonds (distance) C4'-P energy: -81.038 bonds (distance) P-C4' energy: -83.413 flat angles C4'-P-C4' energy: -79.660 flat angles P-C4'-P energy: -60.956 tors. eta vs tors. theta energy: -120.776 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1558.980092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.980092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.980092 (E_RNA) where: Base-Base interactions energy: -899.356 where: short stacking energy: -389.297 Base-Backbone interact. energy: -1.324 local terms energy: -415.300795 where: bonds (distance) C4'-P energy: -71.896 bonds (distance) P-C4' energy: -81.906 flat angles C4'-P-C4' energy: -89.418 flat angles P-C4'-P energy: -62.786 tors. eta vs tors. theta energy: -109.295 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1570.302623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.302623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.902623 (E_RNA) where: Base-Base interactions energy: -926.677 where: short stacking energy: -385.656 Base-Backbone interact. energy: -0.789 local terms energy: -403.436117 where: bonds (distance) C4'-P energy: -70.167 bonds (distance) P-C4' energy: -74.521 flat angles C4'-P-C4' energy: -90.194 flat angles P-C4'-P energy: -50.778 tors. eta vs tors. theta energy: -117.776 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1513.824737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.824737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.624737 (E_RNA) where: Base-Base interactions energy: -891.641 where: short stacking energy: -376.000 Base-Backbone interact. energy: -0.954 local terms energy: -380.030517 where: bonds (distance) C4'-P energy: -70.352 bonds (distance) P-C4' energy: -64.335 flat angles C4'-P-C4' energy: -78.987 flat angles P-C4'-P energy: -57.587 tors. eta vs tors. theta energy: -108.769 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1465.415122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.415122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.615122 (E_RNA) where: Base-Base interactions energy: -846.013 where: short stacking energy: -346.112 Base-Backbone interact. energy: -2.026 local terms energy: -372.575728 where: bonds (distance) C4'-P energy: -68.624 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -81.306 flat angles P-C4'-P energy: -60.797 tors. eta vs tors. theta energy: -91.166 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1345.707437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.707437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.507437 (E_RNA) where: Base-Base interactions energy: -750.223 where: short stacking energy: -323.644 Base-Backbone interact. energy: -0.623 local terms energy: -353.661271 where: bonds (distance) C4'-P energy: -61.474 bonds (distance) P-C4' energy: -71.865 flat angles C4'-P-C4' energy: -77.497 flat angles P-C4'-P energy: -57.825 tors. eta vs tors. theta energy: -85.000 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1310.930416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.930416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.530416 (E_RNA) where: Base-Base interactions energy: -741.310 where: short stacking energy: -318.222 Base-Backbone interact. energy: -0.263 local terms energy: -329.957312 where: bonds (distance) C4'-P energy: -60.541 bonds (distance) P-C4' energy: -66.672 flat angles C4'-P-C4' energy: -62.713 flat angles P-C4'-P energy: -50.903 tors. eta vs tors. theta energy: -89.128 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1299.119312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.119312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.719312 (E_RNA) where: Base-Base interactions energy: -717.986 where: short stacking energy: -286.507 Base-Backbone interact. energy: -1.908 local terms energy: -339.825625 where: bonds (distance) C4'-P energy: -60.257 bonds (distance) P-C4' energy: -66.843 flat angles C4'-P-C4' energy: -79.777 flat angles P-C4'-P energy: -54.133 tors. eta vs tors. theta energy: -78.816 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1275.461051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.461051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.061051 (E_RNA) where: Base-Base interactions energy: -734.910 where: short stacking energy: -293.055 Base-Backbone interact. energy: -0.240 local terms energy: -309.911104 where: bonds (distance) C4'-P energy: -67.281 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -47.762 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1258.331522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.331522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.131522 (E_RNA) where: Base-Base interactions energy: -703.232 where: short stacking energy: -284.847 Base-Backbone interact. energy: -2.550 local terms energy: -320.349014 where: bonds (distance) C4'-P energy: -62.938 bonds (distance) P-C4' energy: -75.509 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -72.188 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1598.045324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.045324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.245324 (E_RNA) where: Base-Base interactions energy: -925.549 where: short stacking energy: -395.072 Base-Backbone interact. energy: -2.319 local terms energy: -425.377001 where: bonds (distance) C4'-P energy: -80.817 bonds (distance) P-C4' energy: -72.644 flat angles C4'-P-C4' energy: -91.599 flat angles P-C4'-P energy: -63.793 tors. eta vs tors. theta energy: -116.524 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1598.340059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.340059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.140059 (E_RNA) where: Base-Base interactions energy: -934.823 where: short stacking energy: -401.277 Base-Backbone interact. energy: 0.281 local terms energy: -422.598343 where: bonds (distance) C4'-P energy: -82.082 bonds (distance) P-C4' energy: -73.426 flat angles C4'-P-C4' energy: -82.275 flat angles P-C4'-P energy: -66.593 tors. eta vs tors. theta energy: -118.222 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1551.580521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.580521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.580521 (E_RNA) where: Base-Base interactions energy: -913.008 where: short stacking energy: -367.659 Base-Backbone interact. energy: -2.172 local terms energy: -393.401147 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -82.273 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -49.665 tors. eta vs tors. theta energy: -114.300 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1487.754943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.754943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.954943 (E_RNA) where: Base-Base interactions energy: -855.012 where: short stacking energy: -370.384 Base-Backbone interact. energy: -1.089 local terms energy: -386.854372 where: bonds (distance) C4'-P energy: -68.777 bonds (distance) P-C4' energy: -71.903 flat angles C4'-P-C4' energy: -84.472 flat angles P-C4'-P energy: -54.229 tors. eta vs tors. theta energy: -107.474 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1476.716740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.716740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.516740 (E_RNA) where: Base-Base interactions energy: -852.479 where: short stacking energy: -365.246 Base-Backbone interact. energy: -2.534 local terms energy: -380.503704 where: bonds (distance) C4'-P energy: -75.463 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -78.481 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -106.070 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1342.072933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.072933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.672933 (E_RNA) where: Base-Base interactions energy: -751.484 where: short stacking energy: -308.755 Base-Backbone interact. energy: -1.311 local terms energy: -349.878355 where: bonds (distance) C4'-P energy: -72.251 bonds (distance) P-C4' energy: -66.528 flat angles C4'-P-C4' energy: -76.391 flat angles P-C4'-P energy: -56.857 tors. eta vs tors. theta energy: -77.851 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1343.411393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.411393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.211393 (E_RNA) where: Base-Base interactions energy: -763.719 where: short stacking energy: -314.600 Base-Backbone interact. energy: -3.620 local terms energy: -334.872689 where: bonds (distance) C4'-P energy: -69.796 bonds (distance) P-C4' energy: -66.786 flat angles C4'-P-C4' energy: -75.343 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -81.897 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1282.393794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.393794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.993794 (E_RNA) where: Base-Base interactions energy: -723.128 where: short stacking energy: -291.155 Base-Backbone interact. energy: 3.267 local terms energy: -323.133392 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -64.650 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -42.770 tors. eta vs tors. theta energy: -83.607 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1294.019931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.019931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.819931 (E_RNA) where: Base-Base interactions energy: -777.776 where: short stacking energy: -298.474 Base-Backbone interact. energy: -1.392 local terms energy: -273.651659 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -62.707 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1250.122085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.122085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.922085 (E_RNA) where: Base-Base interactions energy: -706.649 where: short stacking energy: -305.040 Base-Backbone interact. energy: -2.134 local terms energy: -300.138955 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -70.294 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -83.160 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1581.386281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.386281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.586281 (E_RNA) where: Base-Base interactions energy: -922.613 where: short stacking energy: -395.283 Base-Backbone interact. energy: -1.947 local terms energy: -412.026388 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -78.794 flat angles C4'-P-C4' energy: -89.382 flat angles P-C4'-P energy: -62.806 tors. eta vs tors. theta energy: -113.018 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1591.351630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.351630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.351630 (E_RNA) where: Base-Base interactions energy: -926.082 where: short stacking energy: -401.808 Base-Backbone interact. energy: -1.110 local terms energy: -421.159480 where: bonds (distance) C4'-P energy: -78.585 bonds (distance) P-C4' energy: -70.659 flat angles C4'-P-C4' energy: -91.545 flat angles P-C4'-P energy: -54.330 tors. eta vs tors. theta energy: -126.040 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1523.693782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.693782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.493782 (E_RNA) where: Base-Base interactions energy: -889.231 where: short stacking energy: -362.988 Base-Backbone interact. energy: -1.889 local terms energy: -391.373316 where: bonds (distance) C4'-P energy: -72.205 bonds (distance) P-C4' energy: -78.627 flat angles C4'-P-C4' energy: -80.499 flat angles P-C4'-P energy: -52.836 tors. eta vs tors. theta energy: -107.206 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1491.191546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.191546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.791546 (E_RNA) where: Base-Base interactions energy: -869.855 where: short stacking energy: -349.832 Base-Backbone interact. energy: -0.421 local terms energy: -381.515517 where: bonds (distance) C4'-P energy: -65.193 bonds (distance) P-C4' energy: -63.465 flat angles C4'-P-C4' energy: -85.932 flat angles P-C4'-P energy: -60.678 tors. eta vs tors. theta energy: -106.247 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1431.038359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.038359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.838359 (E_RNA) where: Base-Base interactions energy: -820.151 where: short stacking energy: -353.766 Base-Backbone interact. energy: -3.658 local terms energy: -366.029295 where: bonds (distance) C4'-P energy: -68.110 bonds (distance) P-C4' energy: -67.018 flat angles C4'-P-C4' energy: -75.940 flat angles P-C4'-P energy: -54.328 tors. eta vs tors. theta energy: -100.633 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1376.520773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.520773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.120773 (E_RNA) where: Base-Base interactions energy: -790.148 where: short stacking energy: -345.006 Base-Backbone interact. energy: -1.315 local terms energy: -345.658266 where: bonds (distance) C4'-P energy: -67.681 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -80.011 flat angles P-C4'-P energy: -49.028 tors. eta vs tors. theta energy: -87.181 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1326.353322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.353322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.353322 (E_RNA) where: Base-Base interactions energy: -748.532 where: short stacking energy: -307.405 Base-Backbone interact. energy: -1.002 local terms energy: -333.818675 where: bonds (distance) C4'-P energy: -55.350 bonds (distance) P-C4' energy: -69.650 flat angles C4'-P-C4' energy: -81.598 flat angles P-C4'-P energy: -49.627 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1332.647565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.647565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.047565 (E_RNA) where: Base-Base interactions energy: -767.947 where: short stacking energy: -309.742 Base-Backbone interact. energy: -2.620 local terms energy: -324.479904 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -70.654 flat angles C4'-P-C4' energy: -67.600 flat angles P-C4'-P energy: -45.982 tors. eta vs tors. theta energy: -82.302 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1253.795445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.795445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.195445 (E_RNA) where: Base-Base interactions energy: -713.108 where: short stacking energy: -262.790 Base-Backbone interact. energy: -2.170 local terms energy: -300.917304 where: bonds (distance) C4'-P energy: -65.670 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -68.139 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1260.935728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.935728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.535728 (E_RNA) where: Base-Base interactions energy: -721.165 where: short stacking energy: -297.019 Base-Backbone interact. energy: 2.767 local terms energy: -312.138009 where: bonds (distance) C4'-P energy: -59.034 bonds (distance) P-C4' energy: -63.389 flat angles C4'-P-C4' energy: -68.089 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -76.595 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1621.398564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.398564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.598564 (E_RNA) where: Base-Base interactions energy: -966.112 where: short stacking energy: -416.203 Base-Backbone interact. energy: -2.689 local terms energy: -407.798056 where: bonds (distance) C4'-P energy: -67.749 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -91.159 flat angles P-C4'-P energy: -57.462 tors. eta vs tors. theta energy: -126.856 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1577.690351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.690351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.090351 (E_RNA) where: Base-Base interactions energy: -919.692 where: short stacking energy: -380.239 Base-Backbone interact. energy: -0.731 local terms energy: -419.667804 where: bonds (distance) C4'-P energy: -70.001 bonds (distance) P-C4' energy: -82.780 flat angles C4'-P-C4' energy: -92.201 flat angles P-C4'-P energy: -60.160 tors. eta vs tors. theta energy: -114.526 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1543.466392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.466392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.466392 (E_RNA) where: Base-Base interactions energy: -909.271 where: short stacking energy: -374.230 Base-Backbone interact. energy: -1.164 local terms energy: -390.031636 where: bonds (distance) C4'-P energy: -57.802 bonds (distance) P-C4' energy: -73.770 flat angles C4'-P-C4' energy: -82.712 flat angles P-C4'-P energy: -61.411 tors. eta vs tors. theta energy: -114.336 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1515.616728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.616728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.016728 (E_RNA) where: Base-Base interactions energy: -879.278 where: short stacking energy: -386.194 Base-Backbone interact. energy: -2.300 local terms energy: -396.439187 where: bonds (distance) C4'-P energy: -68.059 bonds (distance) P-C4' energy: -70.444 flat angles C4'-P-C4' energy: -73.639 flat angles P-C4'-P energy: -63.148 tors. eta vs tors. theta energy: -121.148 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1460.647172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.647172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.447172 (E_RNA) where: Base-Base interactions energy: -833.328 where: short stacking energy: -333.104 Base-Backbone interact. energy: 0.228 local terms energy: -386.346843 where: bonds (distance) C4'-P energy: -72.545 bonds (distance) P-C4' energy: -72.573 flat angles C4'-P-C4' energy: -81.013 flat angles P-C4'-P energy: -55.308 tors. eta vs tors. theta energy: -104.907 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1368.101877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.101877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.901877 (E_RNA) where: Base-Base interactions energy: -777.814 where: short stacking energy: -334.682 Base-Backbone interact. energy: -2.979 local terms energy: -346.109094 where: bonds (distance) C4'-P energy: -75.624 bonds (distance) P-C4' energy: -63.571 flat angles C4'-P-C4' energy: -71.092 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -99.074 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1347.377173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.377173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.577173 (E_RNA) where: Base-Base interactions energy: -775.983 where: short stacking energy: -318.684 Base-Backbone interact. energy: -1.992 local terms energy: -324.602920 where: bonds (distance) C4'-P energy: -53.003 bonds (distance) P-C4' energy: -71.101 flat angles C4'-P-C4' energy: -73.526 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -82.173 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1318.887720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.287720 (E_RNA) where: Base-Base interactions energy: -748.456 where: short stacking energy: -304.407 Base-Backbone interact. energy: -0.665 local terms energy: -332.167504 where: bonds (distance) C4'-P energy: -69.609 bonds (distance) P-C4' energy: -65.882 flat angles C4'-P-C4' energy: -67.519 flat angles P-C4'-P energy: -48.867 tors. eta vs tors. theta energy: -80.291 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1252.154259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.154259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.954259 (E_RNA) where: Base-Base interactions energy: -684.725 where: short stacking energy: -281.615 Base-Backbone interact. energy: -2.212 local terms energy: -333.017317 where: bonds (distance) C4'-P energy: -68.019 bonds (distance) P-C4' energy: -69.875 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -68.836 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1246.991724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.991724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.391724 (E_RNA) where: Base-Base interactions energy: -691.289 where: short stacking energy: -281.489 Base-Backbone interact. energy: 2.343 local terms energy: -320.446422 where: bonds (distance) C4'-P energy: -57.840 bonds (distance) P-C4' energy: -63.636 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -49.976 tors. eta vs tors. theta energy: -71.335 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1603.818419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.818419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.418419 (E_RNA) where: Base-Base interactions energy: -931.318 where: short stacking energy: -389.957 Base-Backbone interact. energy: -5.160 local terms energy: -427.939475 where: bonds (distance) C4'-P energy: -79.116 bonds (distance) P-C4' energy: -81.190 flat angles C4'-P-C4' energy: -87.793 flat angles P-C4'-P energy: -65.635 tors. eta vs tors. theta energy: -114.206 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1567.874947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.474947 (E_RNA) where: Base-Base interactions energy: -916.156 where: short stacking energy: -398.397 Base-Backbone interact. energy: -5.310 local terms energy: -407.009581 where: bonds (distance) C4'-P energy: -70.005 bonds (distance) P-C4' energy: -78.336 flat angles C4'-P-C4' energy: -84.509 flat angles P-C4'-P energy: -54.105 tors. eta vs tors. theta energy: -120.054 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1552.279311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.279311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.279311 (E_RNA) where: Base-Base interactions energy: -904.378 where: short stacking energy: -387.420 Base-Backbone interact. energy: -1.893 local terms energy: -403.008523 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -78.476 flat angles C4'-P-C4' energy: -85.381 flat angles P-C4'-P energy: -57.319 tors. eta vs tors. theta energy: -107.250 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1536.031096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.031096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.631096 (E_RNA) where: Base-Base interactions energy: -887.537 where: short stacking energy: -379.702 Base-Backbone interact. energy: -3.601 local terms energy: -405.493080 where: bonds (distance) C4'-P energy: -75.209 bonds (distance) P-C4' energy: -78.407 flat angles C4'-P-C4' energy: -78.584 flat angles P-C4'-P energy: -56.899 tors. eta vs tors. theta energy: -116.394 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1453.460821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.460821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.660821 (E_RNA) where: Base-Base interactions energy: -835.028 where: short stacking energy: -340.637 Base-Backbone interact. energy: 0.700 local terms energy: -374.332128 where: bonds (distance) C4'-P energy: -66.601 bonds (distance) P-C4' energy: -60.435 flat angles C4'-P-C4' energy: -88.152 flat angles P-C4'-P energy: -60.479 tors. eta vs tors. theta energy: -98.665 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1359.459712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.459712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.059712 (E_RNA) where: Base-Base interactions energy: -780.655 where: short stacking energy: -331.273 Base-Backbone interact. energy: 0.568 local terms energy: -339.972648 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -73.661 flat angles P-C4'-P energy: -48.478 tors. eta vs tors. theta energy: -97.491 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1365.644021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.644021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.444021 (E_RNA) where: Base-Base interactions energy: -782.352 where: short stacking energy: -332.335 Base-Backbone interact. energy: -1.129 local terms energy: -340.963089 where: bonds (distance) C4'-P energy: -74.843 bonds (distance) P-C4' energy: -47.031 flat angles C4'-P-C4' energy: -81.879 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -100.138 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1316.593414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.593414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.193414 (E_RNA) where: Base-Base interactions energy: -735.447 where: short stacking energy: -298.917 Base-Backbone interact. energy: -1.374 local terms energy: -340.372067 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -70.603 flat angles C4'-P-C4' energy: -83.569 flat angles P-C4'-P energy: -46.573 tors. eta vs tors. theta energy: -73.541 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1273.255799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.255799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.655799 (E_RNA) where: Base-Base interactions energy: -732.218 where: short stacking energy: -303.344 Base-Backbone interact. energy: -2.939 local terms energy: -300.498381 where: bonds (distance) C4'-P energy: -44.450 bonds (distance) P-C4' energy: -73.523 flat angles C4'-P-C4' energy: -67.722 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -76.165 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1254.923416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.923416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.723416 (E_RNA) where: Base-Base interactions energy: -713.361 where: short stacking energy: -292.283 Base-Backbone interact. energy: -2.577 local terms energy: -297.785930 where: bonds (distance) C4'-P energy: -49.071 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -73.857 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1595.621273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.621273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.621273 (E_RNA) where: Base-Base interactions energy: -915.695 where: short stacking energy: -391.137 Base-Backbone interact. energy: -4.646 local terms energy: -432.279752 where: bonds (distance) C4'-P energy: -77.920 bonds (distance) P-C4' energy: -82.787 flat angles C4'-P-C4' energy: -92.166 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -125.664 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1584.626179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.626179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.626179 (E_RNA) where: Base-Base interactions energy: -923.484 where: short stacking energy: -382.766 Base-Backbone interact. energy: -2.880 local terms energy: -415.262107 where: bonds (distance) C4'-P energy: -82.197 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -85.290 flat angles P-C4'-P energy: -47.415 tors. eta vs tors. theta energy: -118.705 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1523.505933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.505933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.505933 (E_RNA) where: Base-Base interactions energy: -902.680 where: short stacking energy: -388.586 Base-Backbone interact. energy: -1.335 local terms energy: -376.490716 where: bonds (distance) C4'-P energy: -73.381 bonds (distance) P-C4' energy: -69.382 flat angles C4'-P-C4' energy: -74.707 flat angles P-C4'-P energy: -53.222 tors. eta vs tors. theta energy: -105.798 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1486.173114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.173114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.173114 (E_RNA) where: Base-Base interactions energy: -846.324 where: short stacking energy: -368.869 Base-Backbone interact. energy: -1.817 local terms energy: -395.032192 where: bonds (distance) C4'-P energy: -80.283 bonds (distance) P-C4' energy: -66.194 flat angles C4'-P-C4' energy: -82.379 flat angles P-C4'-P energy: -59.582 tors. eta vs tors. theta energy: -106.594 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1478.949429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.949429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.949429 (E_RNA) where: Base-Base interactions energy: -850.907 where: short stacking energy: -347.482 Base-Backbone interact. energy: -2.424 local terms energy: -382.618217 where: bonds (distance) C4'-P energy: -84.461 bonds (distance) P-C4' energy: -73.620 flat angles C4'-P-C4' energy: -83.118 flat angles P-C4'-P energy: -46.697 tors. eta vs tors. theta energy: -94.722 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1364.488277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.488277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.488277 (E_RNA) where: Base-Base interactions energy: -757.750 where: short stacking energy: -309.724 Base-Backbone interact. energy: -1.396 local terms energy: -362.341483 where: bonds (distance) C4'-P energy: -75.969 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -83.008 flat angles P-C4'-P energy: -50.239 tors. eta vs tors. theta energy: -90.052 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1346.865598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.865598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.865598 (E_RNA) where: Base-Base interactions energy: -745.501 where: short stacking energy: -322.483 Base-Backbone interact. energy: -0.609 local terms energy: -357.755818 where: bonds (distance) C4'-P energy: -68.151 bonds (distance) P-C4' energy: -79.739 flat angles C4'-P-C4' energy: -77.741 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -81.882 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1296.463992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.463992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.263992 (E_RNA) where: Base-Base interactions energy: -739.512 where: short stacking energy: -308.878 Base-Backbone interact. energy: -1.470 local terms energy: -314.282153 where: bonds (distance) C4'-P energy: -65.441 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -75.051 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1268.876552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.876552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.476552 (E_RNA) where: Base-Base interactions energy: -737.582 where: short stacking energy: -297.483 Base-Backbone interact. energy: -2.911 local terms energy: -288.983877 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -58.424 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -74.191 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1264.462701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.462701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.062701 (E_RNA) where: Base-Base interactions energy: -722.890 where: short stacking energy: -308.307 Base-Backbone interact. energy: 3.545 local terms energy: -305.717831 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -72.686 flat angles P-C4'-P energy: -52.443 tors. eta vs tors. theta energy: -81.091 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1623.627451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.627451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.627451 (E_RNA) where: Base-Base interactions energy: -960.653 where: short stacking energy: -400.291 Base-Backbone interact. energy: -2.146 local terms energy: -417.828026 where: bonds (distance) C4'-P energy: -83.219 bonds (distance) P-C4' energy: -76.977 flat angles C4'-P-C4' energy: -85.943 flat angles P-C4'-P energy: -51.621 tors. eta vs tors. theta energy: -120.067 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1595.037822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.037822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.437822 (E_RNA) where: Base-Base interactions energy: -933.489 where: short stacking energy: -395.975 Base-Backbone interact. energy: 5.404 local terms energy: -429.353269 where: bonds (distance) C4'-P energy: -71.801 bonds (distance) P-C4' energy: -84.158 flat angles C4'-P-C4' energy: -91.795 flat angles P-C4'-P energy: -61.774 tors. eta vs tors. theta energy: -119.826 Dist. restrs. and SS energy: -237.600 (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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1523.668488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.668488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.468488 (E_RNA) where: Base-Base interactions energy: -907.922 where: short stacking energy: -394.491 Base-Backbone interact. energy: -0.739 local terms energy: -373.807444 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -81.935 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -110.169 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1510.976532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.976532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.976532 (E_RNA) where: Base-Base interactions energy: -879.519 where: short stacking energy: -364.908 Base-Backbone interact. energy: -2.379 local terms energy: -386.079086 where: bonds (distance) C4'-P energy: -79.313 bonds (distance) P-C4' energy: -69.633 flat angles C4'-P-C4' energy: -71.933 flat angles P-C4'-P energy: -58.908 tors. eta vs tors. theta energy: -106.293 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1467.334374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.334374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.934374 (E_RNA) where: Base-Base interactions energy: -853.857 where: short stacking energy: -361.270 Base-Backbone interact. energy: -1.948 local terms energy: -372.130160 where: bonds (distance) C4'-P energy: -64.299 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -81.213 flat angles P-C4'-P energy: -55.505 tors. eta vs tors. theta energy: -106.641 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1366.375001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.375001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.175001 (E_RNA) where: Base-Base interactions energy: -778.403 where: short stacking energy: -334.813 Base-Backbone interact. energy: 0.786 local terms energy: -347.558017 where: bonds (distance) C4'-P energy: -69.347 bonds (distance) P-C4' energy: -68.578 flat angles C4'-P-C4' energy: -80.581 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -89.678 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1315.009245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.009245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.809245 (E_RNA) where: Base-Base interactions energy: -723.955 where: short stacking energy: -307.403 Base-Backbone interact. energy: -0.261 local terms energy: -349.594159 where: bonds (distance) C4'-P energy: -63.166 bonds (distance) P-C4' energy: -77.280 flat angles C4'-P-C4' energy: -75.851 flat angles P-C4'-P energy: -53.861 tors. eta vs tors. theta energy: -79.436 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1297.612567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.612567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.412567 (E_RNA) where: Base-Base interactions energy: -742.182 where: short stacking energy: -292.425 Base-Backbone interact. energy: -1.660 local terms energy: -312.570588 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -59.445 flat angles C4'-P-C4' energy: -73.978 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -88.733 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1261.784066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.784066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.584066 (E_RNA) where: Base-Base interactions energy: -695.490 where: short stacking energy: -304.472 Base-Backbone interact. energy: -1.042 local terms energy: -324.051721 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -60.377 flat angles C4'-P-C4' energy: -80.665 flat angles P-C4'-P energy: -51.428 tors. eta vs tors. theta energy: -80.721 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1255.598938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.598938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.598938 (E_RNA) where: Base-Base interactions energy: -712.984 where: short stacking energy: -290.290 Base-Backbone interact. energy: -2.271 local terms energy: -306.344022 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -78.143 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -84.054 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1607.983514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.983514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.983514 (E_RNA) where: Base-Base interactions energy: -950.764 where: short stacking energy: -414.376 Base-Backbone interact. energy: -0.921 local terms energy: -413.298037 where: bonds (distance) C4'-P energy: -74.799 bonds (distance) P-C4' energy: -69.212 flat angles C4'-P-C4' energy: -87.706 flat angles P-C4'-P energy: -58.218 tors. eta vs tors. theta energy: -123.364 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1610.065115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.065115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.065115 (E_RNA) where: Base-Base interactions energy: -939.771 where: short stacking energy: -399.004 Base-Backbone interact. energy: -1.411 local terms energy: -425.883286 where: bonds (distance) C4'-P energy: -78.564 bonds (distance) P-C4' energy: -76.359 flat angles C4'-P-C4' energy: -91.431 flat angles P-C4'-P energy: -57.628 tors. eta vs tors. theta energy: -121.901 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1516.323058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.323058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.323058 (E_RNA) where: Base-Base interactions energy: -882.322 where: short stacking energy: -372.553 Base-Backbone interact. energy: -1.068 local terms energy: -389.932875 where: bonds (distance) C4'-P energy: -67.762 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -87.937 flat angles P-C4'-P energy: -52.142 tors. eta vs tors. theta energy: -106.260 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1504.106947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.106947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.906947 (E_RNA) where: Base-Base interactions energy: -887.307 where: short stacking energy: -360.196 Base-Backbone interact. energy: -1.891 local terms energy: -373.708884 where: bonds (distance) C4'-P energy: -53.297 bonds (distance) P-C4' energy: -78.357 flat angles C4'-P-C4' energy: -77.936 flat angles P-C4'-P energy: -54.039 tors. eta vs tors. theta energy: -110.080 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1476.046873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.046873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.246873 (E_RNA) where: Base-Base interactions energy: -863.534 where: short stacking energy: -358.853 Base-Backbone interact. energy: -3.508 local terms energy: -373.204930 where: bonds (distance) C4'-P energy: -70.288 bonds (distance) P-C4' energy: -73.019 flat angles C4'-P-C4' energy: -77.033 flat angles P-C4'-P energy: -52.936 tors. eta vs tors. theta energy: -99.929 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1365.712846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.712846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.112846 (E_RNA) where: Base-Base interactions energy: -765.750 where: short stacking energy: -331.602 Base-Backbone interact. energy: -2.971 local terms energy: -359.391953 where: bonds (distance) C4'-P energy: -65.756 bonds (distance) P-C4' energy: -73.511 flat angles C4'-P-C4' energy: -68.586 flat angles P-C4'-P energy: -56.378 tors. eta vs tors. theta energy: -95.160 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1360.392582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.392582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.192582 (E_RNA) where: Base-Base interactions energy: -766.792 where: short stacking energy: -346.548 Base-Backbone interact. energy: -2.048 local terms energy: -350.351962 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -67.113 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -100.105 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1291.649352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.649352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.649352 (E_RNA) where: Base-Base interactions energy: -748.722 where: short stacking energy: -301.562 Base-Backbone interact. energy: -0.951 local terms energy: -307.976209 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -73.915 flat angles P-C4'-P energy: -41.324 tors. eta vs tors. theta energy: -73.184 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1279.687278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.687278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.687278 (E_RNA) where: Base-Base interactions energy: -719.452 where: short stacking energy: -287.152 Base-Backbone interact. energy: -0.045 local terms energy: -317.189483 where: bonds (distance) C4'-P energy: -67.644 bonds (distance) P-C4' energy: -70.683 flat angles C4'-P-C4' energy: -77.115 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: -243.000 (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: 354 Temperature: 1.350000 Total energy: -1247.409779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.409779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.009779 (E_RNA) where: Base-Base interactions energy: -701.865 where: short stacking energy: -300.698 Base-Backbone interact. energy: -0.052 local terms energy: -306.092464 where: bonds (distance) C4'-P energy: -65.534 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -73.356 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -78.476 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1618.303124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.303124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.503124 (E_RNA) where: Base-Base interactions energy: -936.099 where: short stacking energy: -403.528 Base-Backbone interact. energy: -2.906 local terms energy: -434.497537 where: bonds (distance) C4'-P energy: -71.173 bonds (distance) P-C4' energy: -85.972 flat angles C4'-P-C4' energy: -91.990 flat angles P-C4'-P energy: -65.240 tors. eta vs tors. theta energy: -120.123 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1600.211094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.211094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.211094 (E_RNA) where: Base-Base interactions energy: -920.872 where: short stacking energy: -393.097 Base-Backbone interact. energy: -2.096 local terms energy: -434.242809 where: bonds (distance) C4'-P energy: -80.940 bonds (distance) P-C4' energy: -82.133 flat angles C4'-P-C4' energy: -84.191 flat angles P-C4'-P energy: -67.461 tors. eta vs tors. theta energy: -119.518 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1532.247532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.247532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.447532 (E_RNA) where: Base-Base interactions energy: -894.714 where: short stacking energy: -388.318 Base-Backbone interact. energy: -1.520 local terms energy: -400.213109 where: bonds (distance) C4'-P energy: -72.289 bonds (distance) P-C4' energy: -71.546 flat angles C4'-P-C4' energy: -81.340 flat angles P-C4'-P energy: -61.613 tors. eta vs tors. theta energy: -113.425 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1514.370777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.370777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.570777 (E_RNA) where: Base-Base interactions energy: -876.099 where: short stacking energy: -377.744 Base-Backbone interact. energy: -2.282 local terms energy: -391.189297 where: bonds (distance) C4'-P energy: -73.143 bonds (distance) P-C4' energy: -65.755 flat angles C4'-P-C4' energy: -80.642 flat angles P-C4'-P energy: -55.441 tors. eta vs tors. theta energy: -116.207 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1467.596401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.596401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.396401 (E_RNA) where: Base-Base interactions energy: -833.932 where: short stacking energy: -358.366 Base-Backbone interact. energy: -2.551 local terms energy: -389.914127 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -64.674 flat angles C4'-P-C4' energy: -85.140 flat angles P-C4'-P energy: -57.415 tors. eta vs tors. theta energy: -110.430 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1368.322955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.322955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.722955 (E_RNA) where: Base-Base interactions energy: -769.780 where: short stacking energy: -326.242 Base-Backbone interact. energy: -2.372 local terms energy: -358.571266 where: bonds (distance) C4'-P energy: -63.634 bonds (distance) P-C4' energy: -67.316 flat angles C4'-P-C4' energy: -87.529 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -94.165 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1326.199977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.199977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.199977 (E_RNA) where: Base-Base interactions energy: -725.838 where: short stacking energy: -293.240 Base-Backbone interact. energy: -3.284 local terms energy: -354.077155 where: bonds (distance) C4'-P energy: -68.715 bonds (distance) P-C4' energy: -66.956 flat angles C4'-P-C4' energy: -75.575 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -78.184 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1313.949659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.949659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.749659 (E_RNA) where: Base-Base interactions energy: -737.839 where: short stacking energy: -313.766 Base-Backbone interact. energy: -0.438 local terms energy: -343.472597 where: bonds (distance) C4'-P energy: -63.187 bonds (distance) P-C4' energy: -63.977 flat angles C4'-P-C4' energy: -64.949 flat angles P-C4'-P energy: -55.559 tors. eta vs tors. theta energy: -95.800 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1247.530165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.530165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.330165 (E_RNA) where: Base-Base interactions energy: -722.831 where: short stacking energy: -291.208 Base-Backbone interact. energy: -0.844 local terms energy: -291.654703 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -57.102 flat angles C4'-P-C4' energy: -65.460 flat angles P-C4'-P energy: -42.518 tors. eta vs tors. theta energy: -73.348 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1242.165554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.165554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.565554 (E_RNA) where: Base-Base interactions energy: -697.893 where: short stacking energy: -296.297 Base-Backbone interact. energy: -2.587 local terms energy: -304.084919 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -65.401 flat angles C4'-P-C4' energy: -67.735 flat angles P-C4'-P energy: -40.572 tors. eta vs tors. theta energy: -69.549 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1594.432036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.432036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.032036 (E_RNA) where: Base-Base interactions energy: -920.556 where: short stacking energy: -393.630 Base-Backbone interact. energy: -3.428 local terms energy: -431.048100 where: bonds (distance) C4'-P energy: -76.645 bonds (distance) P-C4' energy: -73.640 flat angles C4'-P-C4' energy: -88.023 flat angles P-C4'-P energy: -71.293 tors. eta vs tors. theta energy: -121.447 Dist. restrs. and SS energy: -239.400 (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: 356 Temperature: 0.950000 Total energy: -1611.658216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.658216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.658216 (E_RNA) where: Base-Base interactions energy: -936.822 where: short stacking energy: -400.902 Base-Backbone interact. energy: -6.820 local terms energy: -425.016850 where: bonds (distance) C4'-P energy: -71.922 bonds (distance) P-C4' energy: -81.234 flat angles C4'-P-C4' energy: -83.048 flat angles P-C4'-P energy: -67.740 tors. eta vs tors. theta energy: -121.073 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1545.012380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.012380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.012380 (E_RNA) where: Base-Base interactions energy: -898.680 where: short stacking energy: -374.263 Base-Backbone interact. energy: -4.315 local terms energy: -399.017219 where: bonds (distance) C4'-P energy: -67.375 bonds (distance) P-C4' energy: -74.802 flat angles C4'-P-C4' energy: -82.650 flat angles P-C4'-P energy: -58.433 tors. eta vs tors. theta energy: -115.758 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1514.249502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.249502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.849502 (E_RNA) where: Base-Base interactions energy: -894.682 where: short stacking energy: -377.048 Base-Backbone interact. energy: -3.748 local terms energy: -376.419942 where: bonds (distance) C4'-P energy: -57.530 bonds (distance) P-C4' energy: -71.147 flat angles C4'-P-C4' energy: -86.305 flat angles P-C4'-P energy: -50.879 tors. eta vs tors. theta energy: -110.559 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1476.674025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.674025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.874025 (E_RNA) where: Base-Base interactions energy: -863.353 where: short stacking energy: -340.804 Base-Backbone interact. energy: -2.461 local terms energy: -366.060056 where: bonds (distance) C4'-P energy: -61.981 bonds (distance) P-C4' energy: -68.518 flat angles C4'-P-C4' energy: -80.864 flat angles P-C4'-P energy: -59.055 tors. eta vs tors. theta energy: -95.641 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1369.896864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.896864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.696864 (E_RNA) where: Base-Base interactions energy: -777.084 where: short stacking energy: -327.156 Base-Backbone interact. energy: -2.129 local terms energy: -349.483486 where: bonds (distance) C4'-P energy: -73.498 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -49.315 tors. eta vs tors. theta energy: -93.771 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1322.791308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.791308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.191308 (E_RNA) where: Base-Base interactions energy: -761.186 where: short stacking energy: -311.614 Base-Backbone interact. energy: -2.871 local terms energy: -321.133772 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -71.544 flat angles C4'-P-C4' energy: -72.586 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -81.939 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1295.237421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.237421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.037421 (E_RNA) where: Base-Base interactions energy: -711.757 where: short stacking energy: -287.311 Base-Backbone interact. energy: 2.780 local terms energy: -345.060095 where: bonds (distance) C4'-P energy: -67.303 bonds (distance) P-C4' energy: -81.692 flat angles C4'-P-C4' energy: -79.240 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -76.139 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1229.569370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.569370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.969370 (E_RNA) where: Base-Base interactions energy: -687.041 where: short stacking energy: -289.708 Base-Backbone interact. energy: -3.657 local terms energy: -310.271662 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -71.772 flat angles P-C4'-P energy: -53.927 tors. eta vs tors. theta energy: -75.577 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1237.918658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.918658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.718658 (E_RNA) where: Base-Base interactions energy: -701.784 where: short stacking energy: -260.676 Base-Backbone interact. energy: -0.435 local terms energy: -294.499407 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -65.633 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -53.109 tors. eta vs tors. theta energy: -62.837 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1611.470662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.470662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.270662 (E_RNA) where: Base-Base interactions energy: -940.966 where: short stacking energy: -394.222 Base-Backbone interact. energy: -0.901 local terms energy: -428.404218 where: bonds (distance) C4'-P energy: -80.215 bonds (distance) P-C4' energy: -74.911 flat angles C4'-P-C4' energy: -88.805 flat angles P-C4'-P energy: -62.994 tors. eta vs tors. theta energy: -121.479 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1589.717714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.717714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.517714 (E_RNA) where: Base-Base interactions energy: -928.085 where: short stacking energy: -392.395 Base-Backbone interact. energy: -8.011 local terms energy: -412.422093 where: bonds (distance) C4'-P energy: -75.550 bonds (distance) P-C4' energy: -71.428 flat angles C4'-P-C4' energy: -84.826 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -119.425 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1547.481385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.481385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.081385 (E_RNA) where: Base-Base interactions energy: -906.005 where: short stacking energy: -391.211 Base-Backbone interact. energy: -0.612 local terms energy: -401.463871 where: bonds (distance) C4'-P energy: -76.428 bonds (distance) P-C4' energy: -67.476 flat angles C4'-P-C4' energy: -92.881 flat angles P-C4'-P energy: -48.806 tors. eta vs tors. theta energy: -115.873 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1493.091454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.091454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.291454 (E_RNA) where: Base-Base interactions energy: -859.462 where: short stacking energy: -365.897 Base-Backbone interact. energy: -0.492 local terms energy: -388.337240 where: bonds (distance) C4'-P energy: -59.410 bonds (distance) P-C4' energy: -69.375 flat angles C4'-P-C4' energy: -87.219 flat angles P-C4'-P energy: -61.005 tors. eta vs tors. theta energy: -111.328 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1479.791917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.791917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.191917 (E_RNA) where: Base-Base interactions energy: -858.073 where: short stacking energy: -360.224 Base-Backbone interact. energy: -3.238 local terms energy: -380.880671 where: bonds (distance) C4'-P energy: -69.812 bonds (distance) P-C4' energy: -76.014 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -110.260 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1369.069531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.069531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.469531 (E_RNA) where: Base-Base interactions energy: -778.513 where: short stacking energy: -327.597 Base-Backbone interact. energy: -1.621 local terms energy: -351.336123 where: bonds (distance) C4'-P energy: -74.692 bonds (distance) P-C4' energy: -69.252 flat angles C4'-P-C4' energy: -79.850 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -90.670 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1329.783210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.783210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.583210 (E_RNA) where: Base-Base interactions energy: -755.706 where: short stacking energy: -307.920 Base-Backbone interact. energy: -2.200 local terms energy: -330.676862 where: bonds (distance) C4'-P energy: -70.654 bonds (distance) P-C4' energy: -61.748 flat angles C4'-P-C4' energy: -65.214 flat angles P-C4'-P energy: -53.750 tors. eta vs tors. theta energy: -79.310 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1297.268700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.268700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.668700 (E_RNA) where: Base-Base interactions energy: -738.331 where: short stacking energy: -292.726 Base-Backbone interact. energy: -0.807 local terms energy: -320.530712 where: bonds (distance) C4'-P energy: -64.928 bonds (distance) P-C4' energy: -62.193 flat angles C4'-P-C4' energy: -78.282 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -68.206 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1219.066632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.066632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.866632 (E_RNA) where: Base-Base interactions energy: -688.805 where: short stacking energy: -274.181 Base-Backbone interact. energy: -1.337 local terms energy: -296.724798 where: bonds (distance) C4'-P energy: -56.363 bonds (distance) P-C4' energy: -65.928 flat angles C4'-P-C4' energy: -83.250 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -64.784 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1235.518404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.518404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.318404 (E_RNA) where: Base-Base interactions energy: -698.208 where: short stacking energy: -285.411 Base-Backbone interact. energy: 1.059 local terms energy: -297.168969 where: bonds (distance) C4'-P energy: -60.588 bonds (distance) P-C4' energy: -57.914 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1605.645451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.645451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.645451 (E_RNA) where: Base-Base interactions energy: -945.829 where: short stacking energy: -398.535 Base-Backbone interact. energy: 0.859 local terms energy: -417.674851 where: bonds (distance) C4'-P energy: -63.413 bonds (distance) P-C4' energy: -85.387 flat angles C4'-P-C4' energy: -89.775 flat angles P-C4'-P energy: -58.776 tors. eta vs tors. theta energy: -120.324 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1613.613820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.613820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.613820 (E_RNA) where: Base-Base interactions energy: -944.549 where: short stacking energy: -413.550 Base-Backbone interact. energy: -1.893 local terms energy: -424.171785 where: bonds (distance) C4'-P energy: -69.287 bonds (distance) P-C4' energy: -71.588 flat angles C4'-P-C4' energy: -95.592 flat angles P-C4'-P energy: -63.890 tors. eta vs tors. theta energy: -123.814 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1544.760105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.760105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.760105 (E_RNA) where: Base-Base interactions energy: -892.848 where: short stacking energy: -377.641 Base-Backbone interact. energy: 0.815 local terms energy: -409.726902 where: bonds (distance) C4'-P energy: -73.537 bonds (distance) P-C4' energy: -72.298 flat angles C4'-P-C4' energy: -90.061 flat angles P-C4'-P energy: -61.051 tors. eta vs tors. theta energy: -112.781 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1497.219240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.219240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.819240 (E_RNA) where: Base-Base interactions energy: -865.915 where: short stacking energy: -358.866 Base-Backbone interact. energy: -0.735 local terms energy: -391.169327 where: bonds (distance) C4'-P energy: -78.484 bonds (distance) P-C4' energy: -72.852 flat angles C4'-P-C4' energy: -81.111 flat angles P-C4'-P energy: -51.115 tors. eta vs tors. theta energy: -107.606 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1505.383205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.383205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.983205 (E_RNA) where: Base-Base interactions energy: -871.081 where: short stacking energy: -354.701 Base-Backbone interact. energy: -3.069 local terms energy: -391.832538 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -75.215 flat angles C4'-P-C4' energy: -79.315 flat angles P-C4'-P energy: -61.277 tors. eta vs tors. theta energy: -108.160 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1372.478683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.478683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.278683 (E_RNA) where: Base-Base interactions energy: -792.349 where: short stacking energy: -340.986 Base-Backbone interact. energy: -1.642 local terms energy: -337.288105 where: bonds (distance) C4'-P energy: -65.874 bonds (distance) P-C4' energy: -61.148 flat angles C4'-P-C4' energy: -83.124 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -88.514 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1317.093697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.093697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.893697 (E_RNA) where: Base-Base interactions energy: -748.220 where: short stacking energy: -311.636 Base-Backbone interact. energy: -2.892 local terms energy: -324.780950 where: bonds (distance) C4'-P energy: -55.122 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -76.071 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -79.517 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1275.956073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.956073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.156073 (E_RNA) where: Base-Base interactions energy: -724.510 where: short stacking energy: -300.466 Base-Backbone interact. energy: 2.294 local terms energy: -317.939272 where: bonds (distance) C4'-P energy: -59.946 bonds (distance) P-C4' energy: -75.003 flat angles C4'-P-C4' energy: -85.918 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -61.926 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1258.021544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.021544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.821544 (E_RNA) where: Base-Base interactions energy: -713.561 where: short stacking energy: -304.638 Base-Backbone interact. energy: -2.751 local terms energy: -300.509555 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -53.362 flat angles C4'-P-C4' energy: -74.657 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -72.113 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1184.734671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.734671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.134671 (E_RNA) where: Base-Base interactions energy: -661.847 where: short stacking energy: -277.557 Base-Backbone interact. energy: -1.062 local terms energy: -302.226047 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -74.965 Dist. restrs. and SS energy: -219.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1600.071961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.071961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.071961 (E_RNA) where: Base-Base interactions energy: -926.953 where: short stacking energy: -386.837 Base-Backbone interact. energy: -2.168 local terms energy: -427.950954 where: bonds (distance) C4'-P energy: -87.830 bonds (distance) P-C4' energy: -80.507 flat angles C4'-P-C4' energy: -81.417 flat angles P-C4'-P energy: -59.121 tors. eta vs tors. theta energy: -119.076 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1604.069433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.069433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.669433 (E_RNA) where: Base-Base interactions energy: -931.079 where: short stacking energy: -388.119 Base-Backbone interact. energy: -1.727 local terms energy: -431.863150 where: bonds (distance) C4'-P energy: -85.927 bonds (distance) P-C4' energy: -81.483 flat angles C4'-P-C4' energy: -86.757 flat angles P-C4'-P energy: -64.844 tors. eta vs tors. theta energy: -112.852 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1565.916919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.916919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.916919 (E_RNA) where: Base-Base interactions energy: -908.009 where: short stacking energy: -392.826 Base-Backbone interact. energy: -2.453 local terms energy: -412.454212 where: bonds (distance) C4'-P energy: -74.360 bonds (distance) P-C4' energy: -81.082 flat angles C4'-P-C4' energy: -80.316 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -122.813 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1518.522248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.522248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.122248 (E_RNA) where: Base-Base interactions energy: -877.674 where: short stacking energy: -381.314 Base-Backbone interact. energy: -1.117 local terms energy: -400.331458 where: bonds (distance) C4'-P energy: -77.360 bonds (distance) P-C4' energy: -73.932 flat angles C4'-P-C4' energy: -73.659 flat angles P-C4'-P energy: -53.096 tors. eta vs tors. theta energy: -122.284 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1474.901351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.901351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.901351 (E_RNA) where: Base-Base interactions energy: -856.798 where: short stacking energy: -356.559 Base-Backbone interact. energy: 2.056 local terms energy: -377.159720 where: bonds (distance) C4'-P energy: -72.168 bonds (distance) P-C4' energy: -69.510 flat angles C4'-P-C4' energy: -77.660 flat angles P-C4'-P energy: -57.832 tors. eta vs tors. theta energy: -99.990 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1354.058079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.058079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.258079 (E_RNA) where: Base-Base interactions energy: -772.271 where: short stacking energy: -308.539 Base-Backbone interact. energy: 2.658 local terms energy: -339.644543 where: bonds (distance) C4'-P energy: -64.453 bonds (distance) P-C4' energy: -61.053 flat angles C4'-P-C4' energy: -78.590 flat angles P-C4'-P energy: -59.566 tors. eta vs tors. theta energy: -75.983 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1373.261194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.261194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.261194 (E_RNA) where: Base-Base interactions energy: -778.913 where: short stacking energy: -337.611 Base-Backbone interact. energy: -1.725 local terms energy: -358.622548 where: bonds (distance) C4'-P energy: -75.298 bonds (distance) P-C4' energy: -62.047 flat angles C4'-P-C4' energy: -70.902 flat angles P-C4'-P energy: -57.472 tors. eta vs tors. theta energy: -92.904 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1269.072406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.072406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.872406 (E_RNA) where: Base-Base interactions energy: -723.153 where: short stacking energy: -293.837 Base-Backbone interact. energy: -2.341 local terms energy: -302.377794 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -69.285 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -84.879 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1258.348354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.348354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.948354 (E_RNA) where: Base-Base interactions energy: -700.525 where: short stacking energy: -291.717 Base-Backbone interact. energy: 0.809 local terms energy: -319.232365 where: bonds (distance) C4'-P energy: -64.545 bonds (distance) P-C4' energy: -65.494 flat angles C4'-P-C4' energy: -71.710 flat angles P-C4'-P energy: -45.535 tors. eta vs tors. theta energy: -71.949 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1211.706180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.706180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.306180 (E_RNA) where: Base-Base interactions energy: -678.082 where: short stacking energy: -273.502 Base-Backbone interact. energy: -2.231 local terms energy: -300.992389 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -70.464 flat angles C4'-P-C4' energy: -78.805 flat angles P-C4'-P energy: -39.957 tors. eta vs tors. theta energy: -60.050 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1612.353817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.353817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.353817 (E_RNA) where: Base-Base interactions energy: -966.821 where: short stacking energy: -398.813 Base-Backbone interact. energy: 0.801 local terms energy: -403.333845 where: bonds (distance) C4'-P energy: -64.591 bonds (distance) P-C4' energy: -74.676 flat angles C4'-P-C4' energy: -86.266 flat angles P-C4'-P energy: -54.489 tors. eta vs tors. theta energy: -123.312 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1577.137460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.137460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.937460 (E_RNA) where: Base-Base interactions energy: -904.409 where: short stacking energy: -385.062 Base-Backbone interact. energy: -4.251 local terms energy: -427.277573 where: bonds (distance) C4'-P energy: -85.221 bonds (distance) P-C4' energy: -84.627 flat angles C4'-P-C4' energy: -83.569 flat angles P-C4'-P energy: -61.464 tors. eta vs tors. theta energy: -112.396 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1548.120526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.120526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.920526 (E_RNA) where: Base-Base interactions energy: -930.291 where: short stacking energy: -403.055 Base-Backbone interact. energy: -2.724 local terms energy: -373.905287 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -72.507 flat angles C4'-P-C4' energy: -86.476 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -117.170 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1506.794969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.794969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.994969 (E_RNA) where: Base-Base interactions energy: -874.667 where: short stacking energy: -374.288 Base-Backbone interact. energy: -1.724 local terms energy: -394.603723 where: bonds (distance) C4'-P energy: -64.288 bonds (distance) P-C4' energy: -68.885 flat angles C4'-P-C4' energy: -85.341 flat angles P-C4'-P energy: -64.431 tors. eta vs tors. theta energy: -111.659 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1476.610504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.610504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.810504 (E_RNA) where: Base-Base interactions energy: -851.886 where: short stacking energy: -352.241 Base-Backbone interact. energy: -2.745 local terms energy: -386.179852 where: bonds (distance) C4'-P energy: -66.091 bonds (distance) P-C4' energy: -68.627 flat angles C4'-P-C4' energy: -82.739 flat angles P-C4'-P energy: -57.219 tors. eta vs tors. theta energy: -111.505 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1343.060458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.060458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.860458 (E_RNA) where: Base-Base interactions energy: -764.843 where: short stacking energy: -310.992 Base-Backbone interact. energy: -3.412 local terms energy: -333.604934 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -72.517 flat angles C4'-P-C4' energy: -75.563 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -75.892 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1347.334079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.334079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.734079 (E_RNA) where: Base-Base interactions energy: -768.856 where: short stacking energy: -310.703 Base-Backbone interact. energy: -0.166 local terms energy: -340.711827 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -71.975 flat angles C4'-P-C4' energy: -74.715 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -79.676 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1304.182608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.182608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.382608 (E_RNA) where: Base-Base interactions energy: -741.734 where: short stacking energy: -322.350 Base-Backbone interact. energy: -0.742 local terms energy: -325.906961 where: bonds (distance) C4'-P energy: -67.528 bonds (distance) P-C4' energy: -63.837 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -52.089 tors. eta vs tors. theta energy: -82.723 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1230.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.615916 (E_RNA) where: Base-Base interactions energy: -698.561 where: short stacking energy: -267.567 Base-Backbone interact. energy: 2.137 local terms energy: -294.191635 where: bonds (distance) C4'-P energy: -60.457 bonds (distance) P-C4' energy: -56.851 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -60.550 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1211.041474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.041474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.441474 (E_RNA) where: Base-Base interactions energy: -685.245 where: short stacking energy: -290.040 Base-Backbone interact. energy: 1.022 local terms energy: -298.218777 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -75.283 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -69.004 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1628.448969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.448969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.648969 (E_RNA) where: Base-Base interactions energy: -974.245 where: short stacking energy: -413.719 Base-Backbone interact. energy: -5.970 local terms energy: -403.434505 where: bonds (distance) C4'-P energy: -72.198 bonds (distance) P-C4' energy: -70.530 flat angles C4'-P-C4' energy: -82.092 flat angles P-C4'-P energy: -59.938 tors. eta vs tors. theta energy: -118.676 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1599.841838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.841838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.241838 (E_RNA) where: Base-Base interactions energy: -946.249 where: short stacking energy: -395.356 Base-Backbone interact. energy: -0.633 local terms energy: -415.360136 where: bonds (distance) C4'-P energy: -71.260 bonds (distance) P-C4' energy: -77.071 flat angles C4'-P-C4' energy: -93.392 flat angles P-C4'-P energy: -56.323 tors. eta vs tors. theta energy: -117.314 Dist. restrs. and SS energy: -237.600 (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: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1547.163801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.163801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.363801 (E_RNA) where: Base-Base interactions energy: -898.502 where: short stacking energy: -379.065 Base-Backbone interact. energy: -3.457 local terms energy: -400.405007 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -71.294 flat angles C4'-P-C4' energy: -85.784 flat angles P-C4'-P energy: -53.439 tors. eta vs tors. theta energy: -113.416 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1503.521712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.521712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.921712 (E_RNA) where: Base-Base interactions energy: -887.349 where: short stacking energy: -365.834 Base-Backbone interact. energy: 4.357 local terms energy: -382.929815 where: bonds (distance) C4'-P energy: -66.251 bonds (distance) P-C4' energy: -77.097 flat angles C4'-P-C4' energy: -83.682 flat angles P-C4'-P energy: -52.556 tors. eta vs tors. theta energy: -103.343 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1462.864866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.864866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.064866 (E_RNA) where: Base-Base interactions energy: -819.837 where: short stacking energy: -344.014 Base-Backbone interact. energy: -0.678 local terms energy: -397.550406 where: bonds (distance) C4'-P energy: -77.947 bonds (distance) P-C4' energy: -75.700 flat angles C4'-P-C4' energy: -80.993 flat angles P-C4'-P energy: -54.808 tors. eta vs tors. theta energy: -108.102 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1353.919390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.919390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.319390 (E_RNA) where: Base-Base interactions energy: -756.579 where: short stacking energy: -338.100 Base-Backbone interact. energy: 0.083 local terms energy: -359.823107 where: bonds (distance) C4'-P energy: -63.046 bonds (distance) P-C4' energy: -67.243 flat angles C4'-P-C4' energy: -77.700 flat angles P-C4'-P energy: -59.077 tors. eta vs tors. theta energy: -92.757 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1330.940408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.940408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.740408 (E_RNA) where: Base-Base interactions energy: -784.901 where: short stacking energy: -311.226 Base-Backbone interact. energy: -2.871 local terms energy: -301.968868 where: bonds (distance) C4'-P energy: -57.907 bonds (distance) P-C4' energy: -58.154 flat angles C4'-P-C4' energy: -71.345 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1323.583409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.583409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.583409 (E_RNA) where: Base-Base interactions energy: -760.733 where: short stacking energy: -316.024 Base-Backbone interact. energy: -2.175 local terms energy: -326.675634 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -66.778 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -81.665 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1255.358961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.358961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.758961 (E_RNA) where: Base-Base interactions energy: -682.803 where: short stacking energy: -274.712 Base-Backbone interact. energy: -1.811 local terms energy: -333.145230 where: bonds (distance) C4'-P energy: -72.132 bonds (distance) P-C4' energy: -71.335 flat angles C4'-P-C4' energy: -75.587 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1244.176374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.176374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.976374 (E_RNA) where: Base-Base interactions energy: -686.430 where: short stacking energy: -278.890 Base-Backbone interact. energy: -0.327 local terms energy: -316.219279 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -63.222 flat angles C4'-P-C4' energy: -76.450 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1656.369192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.369192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.569192 (E_RNA) where: Base-Base interactions energy: -987.195 where: short stacking energy: -407.052 Base-Backbone interact. energy: -3.676 local terms energy: -420.697526 where: bonds (distance) C4'-P energy: -72.254 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -83.750 flat angles P-C4'-P energy: -61.192 tors. eta vs tors. theta energy: -124.729 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1595.135489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.135489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.735489 (E_RNA) where: Base-Base interactions energy: -943.066 where: short stacking energy: -391.392 Base-Backbone interact. energy: -6.526 local terms energy: -406.143426 where: bonds (distance) C4'-P energy: -67.465 bonds (distance) P-C4' energy: -76.035 flat angles C4'-P-C4' energy: -86.701 flat angles P-C4'-P energy: -57.853 tors. eta vs tors. theta energy: -118.090 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1541.935155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.935155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.935155 (E_RNA) where: Base-Base interactions energy: -896.087 where: short stacking energy: -388.242 Base-Backbone interact. energy: -2.440 local terms energy: -400.408342 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -78.813 flat angles C4'-P-C4' energy: -81.582 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -117.006 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1503.227080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.227080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.427080 (E_RNA) where: Base-Base interactions energy: -878.758 where: short stacking energy: -367.055 Base-Backbone interact. energy: -2.802 local terms energy: -385.866994 where: bonds (distance) C4'-P energy: -66.581 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -76.891 flat angles P-C4'-P energy: -63.667 tors. eta vs tors. theta energy: -107.972 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1440.998370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.998370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.398370 (E_RNA) where: Base-Base interactions energy: -827.306 where: short stacking energy: -329.348 Base-Backbone interact. energy: 2.391 local terms energy: -378.483434 where: bonds (distance) C4'-P energy: -67.745 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -85.083 flat angles P-C4'-P energy: -53.229 tors. eta vs tors. theta energy: -95.718 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1384.673070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.673070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.673070 (E_RNA) where: Base-Base interactions energy: -784.918 where: short stacking energy: -328.432 Base-Backbone interact. energy: 0.438 local terms energy: -357.193546 where: bonds (distance) C4'-P energy: -67.917 bonds (distance) P-C4' energy: -78.773 flat angles C4'-P-C4' energy: -69.752 flat angles P-C4'-P energy: -55.447 tors. eta vs tors. theta energy: -85.304 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1346.189627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.189627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.789627 (E_RNA) where: Base-Base interactions energy: -772.116 where: short stacking energy: -321.185 Base-Backbone interact. energy: -2.545 local terms energy: -332.128759 where: bonds (distance) C4'-P energy: -65.263 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -84.555 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -87.349 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1281.651470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.651470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.851470 (E_RNA) where: Base-Base interactions energy: -704.667 where: short stacking energy: -286.576 Base-Backbone interact. energy: -1.133 local terms energy: -340.050945 where: bonds (distance) C4'-P energy: -63.951 bonds (distance) P-C4' energy: -69.942 flat angles C4'-P-C4' energy: -81.191 flat angles P-C4'-P energy: -46.345 tors. eta vs tors. theta energy: -78.621 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1279.754077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.754077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.554077 (E_RNA) where: Base-Base interactions energy: -730.436 where: short stacking energy: -300.719 Base-Backbone interact. energy: 1.771 local terms energy: -309.889756 where: bonds (distance) C4'-P energy: -68.255 bonds (distance) P-C4' energy: -64.196 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -75.156 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1224.393112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.393112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.993112 (E_RNA) where: Base-Base interactions energy: -685.309 where: short stacking energy: -287.547 Base-Backbone interact. energy: -0.260 local terms energy: -299.423388 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -60.063 flat angles C4'-P-C4' energy: -69.651 flat angles P-C4'-P energy: -46.786 tors. eta vs tors. theta energy: -82.277 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1634.501266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.501266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.501266 (E_RNA) where: Base-Base interactions energy: -974.368 where: short stacking energy: -407.774 Base-Backbone interact. energy: -1.883 local terms energy: -415.250734 where: bonds (distance) C4'-P energy: -80.861 bonds (distance) P-C4' energy: -79.177 flat angles C4'-P-C4' energy: -82.716 flat angles P-C4'-P energy: -56.825 tors. eta vs tors. theta energy: -115.672 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1578.749333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.749333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.549333 (E_RNA) where: Base-Base interactions energy: -909.007 where: short stacking energy: -394.233 Base-Backbone interact. energy: -2.848 local terms energy: -425.694099 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -86.840 flat angles C4'-P-C4' energy: -89.777 flat angles P-C4'-P energy: -61.725 tors. eta vs tors. theta energy: -114.860 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1549.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.105744 (E_RNA) where: Base-Base interactions energy: -874.932 where: short stacking energy: -376.296 Base-Backbone interact. energy: -1.262 local terms energy: -429.912001 where: bonds (distance) C4'-P energy: -78.339 bonds (distance) P-C4' energy: -80.133 flat angles C4'-P-C4' energy: -92.391 flat angles P-C4'-P energy: -63.959 tors. eta vs tors. theta energy: -115.090 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1502.351411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.351411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.151411 (E_RNA) where: Base-Base interactions energy: -873.726 where: short stacking energy: -356.325 Base-Backbone interact. energy: -2.984 local terms energy: -384.441347 where: bonds (distance) C4'-P energy: -61.049 bonds (distance) P-C4' energy: -79.069 flat angles C4'-P-C4' energy: -74.904 flat angles P-C4'-P energy: -57.339 tors. eta vs tors. theta energy: -112.081 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1489.883333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.883333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.883333 (E_RNA) where: Base-Base interactions energy: -871.402 where: short stacking energy: -364.034 Base-Backbone interact. energy: -3.461 local terms energy: -381.019618 where: bonds (distance) C4'-P energy: -72.484 bonds (distance) P-C4' energy: -74.491 flat angles C4'-P-C4' energy: -83.805 flat angles P-C4'-P energy: -49.517 tors. eta vs tors. theta energy: -100.723 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1378.886562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.886562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.886562 (E_RNA) where: Base-Base interactions energy: -785.884 where: short stacking energy: -332.139 Base-Backbone interact. energy: 0.358 local terms energy: -350.360903 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -72.556 flat angles C4'-P-C4' energy: -82.689 flat angles P-C4'-P energy: -51.416 tors. eta vs tors. theta energy: -87.975 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1370.128599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.128599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.728599 (E_RNA) where: Base-Base interactions energy: -795.235 where: short stacking energy: -342.845 Base-Backbone interact. energy: -0.337 local terms energy: -335.156398 where: bonds (distance) C4'-P energy: -66.077 bonds (distance) P-C4' energy: -67.566 flat angles C4'-P-C4' energy: -73.428 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -95.267 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1303.466281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.466281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.466281 (E_RNA) where: Base-Base interactions energy: -732.231 where: short stacking energy: -301.676 Base-Backbone interact. energy: -2.058 local terms energy: -335.177762 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -69.987 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -89.389 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1268.161397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.161397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.561397 (E_RNA) where: Base-Base interactions energy: -719.834 where: short stacking energy: -296.898 Base-Backbone interact. energy: -2.846 local terms energy: -307.881095 where: bonds (distance) C4'-P energy: -63.069 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -71.986 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1257.367358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.367358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.767358 (E_RNA) where: Base-Base interactions energy: -734.578 where: short stacking energy: -291.959 Base-Backbone interact. energy: 0.333 local terms energy: -285.521686 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -58.199 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1635.651631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.651631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.851631 (E_RNA) where: Base-Base interactions energy: -963.769 where: short stacking energy: -381.359 Base-Backbone interact. energy: -4.952 local terms energy: -422.130559 where: bonds (distance) C4'-P energy: -81.454 bonds (distance) P-C4' energy: -76.476 flat angles C4'-P-C4' energy: -84.475 flat angles P-C4'-P energy: -59.976 tors. eta vs tors. theta energy: -119.750 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1579.971680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.971680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.971680 (E_RNA) where: Base-Base interactions energy: -930.828 where: short stacking energy: -411.223 Base-Backbone interact. energy: -0.460 local terms energy: -405.683242 where: bonds (distance) C4'-P energy: -74.476 bonds (distance) P-C4' energy: -73.285 flat angles C4'-P-C4' energy: -84.894 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -123.733 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1544.467904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.467904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.067904 (E_RNA) where: Base-Base interactions energy: -912.661 where: short stacking energy: -388.437 Base-Backbone interact. energy: -2.439 local terms energy: -389.967811 where: bonds (distance) C4'-P energy: -71.622 bonds (distance) P-C4' energy: -75.163 flat angles C4'-P-C4' energy: -83.145 flat angles P-C4'-P energy: -48.410 tors. eta vs tors. theta energy: -111.628 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1542.596259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.596259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.196259 (E_RNA) where: Base-Base interactions energy: -890.463 where: short stacking energy: -392.723 Base-Backbone interact. energy: -1.254 local terms energy: -411.479161 where: bonds (distance) C4'-P energy: -78.714 bonds (distance) P-C4' energy: -64.882 flat angles C4'-P-C4' energy: -85.102 flat angles P-C4'-P energy: -69.216 tors. eta vs tors. theta energy: -113.565 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1465.937982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.937982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.937982 (E_RNA) where: Base-Base interactions energy: -858.534 where: short stacking energy: -367.135 Base-Backbone interact. energy: -1.749 local terms energy: -362.655195 where: bonds (distance) C4'-P energy: -74.189 bonds (distance) P-C4' energy: -62.502 flat angles C4'-P-C4' energy: -79.576 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -103.722 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1385.314017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.314017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.514017 (E_RNA) where: Base-Base interactions energy: -777.330 where: short stacking energy: -335.121 Base-Backbone interact. energy: -1.352 local terms energy: -370.832133 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -76.900 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -92.588 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1349.473882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.473882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.073882 (E_RNA) where: Base-Base interactions energy: -768.156 where: short stacking energy: -318.357 Base-Backbone interact. energy: 0.016 local terms energy: -341.934097 where: bonds (distance) C4'-P energy: -66.382 bonds (distance) P-C4' energy: -65.838 flat angles C4'-P-C4' energy: -81.020 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -86.344 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1324.313475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.313475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.713475 (E_RNA) where: Base-Base interactions energy: -753.330 where: short stacking energy: -322.961 Base-Backbone interact. energy: -2.256 local terms energy: -331.127263 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -60.628 flat angles C4'-P-C4' energy: -71.753 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -99.777 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1270.007934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.007934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.607934 (E_RNA) where: Base-Base interactions energy: -704.303 where: short stacking energy: -286.036 Base-Backbone interact. energy: -0.218 local terms energy: -326.086380 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -78.837 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1266.079445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.079445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.879445 (E_RNA) where: Base-Base interactions energy: -737.696 where: short stacking energy: -299.195 Base-Backbone interact. energy: -1.256 local terms energy: -294.927301 where: bonds (distance) C4'-P energy: -52.876 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -48.176 tors. eta vs tors. theta energy: -80.861 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1650.857519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.857519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.857519 (E_RNA) where: Base-Base interactions energy: -985.703 where: short stacking energy: -405.912 Base-Backbone interact. energy: -6.024 local terms energy: -416.130520 where: bonds (distance) C4'-P energy: -78.542 bonds (distance) P-C4' energy: -71.738 flat angles C4'-P-C4' energy: -89.891 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -115.258 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1586.816086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.816086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.816086 (E_RNA) where: Base-Base interactions energy: -941.909 where: short stacking energy: -397.471 Base-Backbone interact. energy: -1.286 local terms energy: -400.621100 where: bonds (distance) C4'-P energy: -83.807 bonds (distance) P-C4' energy: -76.671 flat angles C4'-P-C4' energy: -72.164 flat angles P-C4'-P energy: -50.946 tors. eta vs tors. theta energy: -117.034 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1568.111227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.111227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.911227 (E_RNA) where: Base-Base interactions energy: -926.019 where: short stacking energy: -400.931 Base-Backbone interact. energy: -2.821 local terms energy: -398.070736 where: bonds (distance) C4'-P energy: -63.524 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -85.365 flat angles P-C4'-P energy: -58.202 tors. eta vs tors. theta energy: -121.744 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1522.055302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.055302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.255302 (E_RNA) where: Base-Base interactions energy: -886.005 where: short stacking energy: -360.475 Base-Backbone interact. energy: -1.621 local terms energy: -389.628659 where: bonds (distance) C4'-P energy: -70.094 bonds (distance) P-C4' energy: -72.569 flat angles C4'-P-C4' energy: -87.533 flat angles P-C4'-P energy: -50.750 tors. eta vs tors. theta energy: -108.682 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1457.378370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.378370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.778370 (E_RNA) where: Base-Base interactions energy: -856.932 where: short stacking energy: -370.354 Base-Backbone interact. energy: 0.783 local terms energy: -363.629967 where: bonds (distance) C4'-P energy: -62.799 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -78.183 flat angles P-C4'-P energy: -59.389 tors. eta vs tors. theta energy: -102.135 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1383.758949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.758949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.758949 (E_RNA) where: Base-Base interactions energy: -781.590 where: short stacking energy: -326.994 Base-Backbone interact. energy: 3.254 local terms energy: -362.423254 where: bonds (distance) C4'-P energy: -75.384 bonds (distance) P-C4' energy: -78.112 flat angles C4'-P-C4' energy: -69.779 flat angles P-C4'-P energy: -43.946 tors. eta vs tors. theta energy: -95.202 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1322.185192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.185192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.985192 (E_RNA) where: Base-Base interactions energy: -739.459 where: short stacking energy: -298.432 Base-Backbone interact. energy: -3.162 local terms energy: -338.364123 where: bonds (distance) C4'-P energy: -78.015 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -70.499 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -74.504 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1293.549404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.549404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.549404 (E_RNA) where: Base-Base interactions energy: -742.097 where: short stacking energy: -306.594 Base-Backbone interact. energy: -3.055 local terms energy: -314.396794 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -71.269 flat angles C4'-P-C4' energy: -72.816 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -81.389 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1290.925153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.925153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.125153 (E_RNA) where: Base-Base interactions energy: -721.798 where: short stacking energy: -293.545 Base-Backbone interact. energy: -2.864 local terms energy: -339.463106 where: bonds (distance) C4'-P energy: -71.265 bonds (distance) P-C4' energy: -74.947 flat angles C4'-P-C4' energy: -68.276 flat angles P-C4'-P energy: -43.948 tors. eta vs tors. theta energy: -81.027 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1236.664587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.664587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.064587 (E_RNA) where: Base-Base interactions energy: -687.202 where: short stacking energy: -278.691 Base-Backbone interact. energy: -1.293 local terms energy: -310.569137 where: bonds (distance) C4'-P energy: -64.891 bonds (distance) P-C4' energy: -67.508 flat angles C4'-P-C4' energy: -71.057 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1645.365202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.365202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.365202 (E_RNA) where: Base-Base interactions energy: -989.456 where: short stacking energy: -405.638 Base-Backbone interact. energy: 1.663 local terms energy: -414.572164 where: bonds (distance) C4'-P energy: -70.787 bonds (distance) P-C4' energy: -85.385 flat angles C4'-P-C4' energy: -89.025 flat angles P-C4'-P energy: -49.054 tors. eta vs tors. theta energy: -120.321 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1565.313397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.313397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.313397 (E_RNA) where: Base-Base interactions energy: -911.740 where: short stacking energy: -384.029 Base-Backbone interact. energy: -2.221 local terms energy: -408.352914 where: bonds (distance) C4'-P energy: -75.681 bonds (distance) P-C4' energy: -73.280 flat angles C4'-P-C4' energy: -82.972 flat angles P-C4'-P energy: -61.621 tors. eta vs tors. theta energy: -114.799 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1555.523382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.523382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.323382 (E_RNA) where: Base-Base interactions energy: -904.145 where: short stacking energy: -376.721 Base-Backbone interact. energy: -2.495 local terms energy: -407.683577 where: bonds (distance) C4'-P energy: -83.020 bonds (distance) P-C4' energy: -78.075 flat angles C4'-P-C4' energy: -79.163 flat angles P-C4'-P energy: -58.244 tors. eta vs tors. theta energy: -109.181 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1517.344659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.344659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.544659 (E_RNA) where: Base-Base interactions energy: -883.970 where: short stacking energy: -373.208 Base-Backbone interact. energy: -3.580 local terms energy: -384.995158 where: bonds (distance) C4'-P energy: -70.993 bonds (distance) P-C4' energy: -78.239 flat angles C4'-P-C4' energy: -80.028 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -99.821 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1474.065968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.065968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.865968 (E_RNA) where: Base-Base interactions energy: -859.284 where: short stacking energy: -344.159 Base-Backbone interact. energy: -2.999 local terms energy: -370.583531 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -75.753 flat angles C4'-P-C4' energy: -76.141 flat angles P-C4'-P energy: -57.785 tors. eta vs tors. theta energy: -94.033 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1362.680313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.680313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.080313 (E_RNA) where: Base-Base interactions energy: -770.617 where: short stacking energy: -314.931 Base-Backbone interact. energy: -4.113 local terms energy: -350.350718 where: bonds (distance) C4'-P energy: -65.437 bonds (distance) P-C4' energy: -73.003 flat angles C4'-P-C4' energy: -77.274 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -83.515 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1313.851331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.851331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.451331 (E_RNA) where: Base-Base interactions energy: -740.807 where: short stacking energy: -301.590 Base-Backbone interact. energy: -1.043 local terms energy: -332.601547 where: bonds (distance) C4'-P energy: -59.129 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -77.976 flat angles P-C4'-P energy: -49.371 tors. eta vs tors. theta energy: -81.581 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1319.073168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.073168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.473168 (E_RNA) where: Base-Base interactions energy: -751.938 where: short stacking energy: -306.863 Base-Backbone interact. energy: -2.548 local terms energy: -335.987712 where: bonds (distance) C4'-P energy: -64.621 bonds (distance) P-C4' energy: -71.377 flat angles C4'-P-C4' energy: -67.744 flat angles P-C4'-P energy: -52.127 tors. eta vs tors. theta energy: -80.118 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1274.323825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.323825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.123825 (E_RNA) where: Base-Base interactions energy: -726.281 where: short stacking energy: -285.445 Base-Backbone interact. energy: -1.528 local terms energy: -305.314761 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -64.557 flat angles C4'-P-C4' energy: -75.871 flat angles P-C4'-P energy: -34.792 tors. eta vs tors. theta energy: -80.591 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1251.378040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.378040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.378040 (E_RNA) where: Base-Base interactions energy: -719.431 where: short stacking energy: -288.985 Base-Backbone interact. energy: -1.655 local terms energy: -287.292776 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -63.535 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1655.960636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.960636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.160636 (E_RNA) where: Base-Base interactions energy: -979.457 where: short stacking energy: -417.017 Base-Backbone interact. energy: -5.561 local terms energy: -426.143009 where: bonds (distance) C4'-P energy: -78.667 bonds (distance) P-C4' energy: -74.738 flat angles C4'-P-C4' energy: -89.057 flat angles P-C4'-P energy: -62.264 tors. eta vs tors. theta energy: -121.417 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1582.804464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.804464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.604464 (E_RNA) where: Base-Base interactions energy: -920.434 where: short stacking energy: -387.945 Base-Backbone interact. energy: -3.645 local terms energy: -417.525295 where: bonds (distance) C4'-P energy: -70.339 bonds (distance) P-C4' energy: -87.276 flat angles C4'-P-C4' energy: -91.660 flat angles P-C4'-P energy: -54.402 tors. eta vs tors. theta energy: -113.849 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1544.029109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.029109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.829109 (E_RNA) where: Base-Base interactions energy: -896.159 where: short stacking energy: -389.352 Base-Backbone interact. energy: -3.195 local terms energy: -403.475258 where: bonds (distance) C4'-P energy: -77.253 bonds (distance) P-C4' energy: -68.860 flat angles C4'-P-C4' energy: -90.900 flat angles P-C4'-P energy: -56.849 tors. eta vs tors. theta energy: -109.614 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1515.571157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.571157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.971157 (E_RNA) where: Base-Base interactions energy: -893.366 where: short stacking energy: -367.434 Base-Backbone interact. energy: -1.195 local terms energy: -383.409684 where: bonds (distance) C4'-P energy: -69.315 bonds (distance) P-C4' energy: -65.328 flat angles C4'-P-C4' energy: -79.207 flat angles P-C4'-P energy: -59.707 tors. eta vs tors. theta energy: -109.853 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1460.913647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.913647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.513647 (E_RNA) where: Base-Base interactions energy: -858.946 where: short stacking energy: -342.885 Base-Backbone interact. energy: -1.517 local terms energy: -361.050860 where: bonds (distance) C4'-P energy: -76.500 bonds (distance) P-C4' energy: -61.980 flat angles C4'-P-C4' energy: -84.820 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -94.673 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1386.490167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.490167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.690167 (E_RNA) where: Base-Base interactions energy: -774.303 where: short stacking energy: -317.857 Base-Backbone interact. energy: -2.719 local terms energy: -373.668449 where: bonds (distance) C4'-P energy: -75.604 bonds (distance) P-C4' energy: -78.568 flat angles C4'-P-C4' energy: -75.329 flat angles P-C4'-P energy: -57.630 tors. eta vs tors. theta energy: -86.538 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1331.127630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.127630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.127630 (E_RNA) where: Base-Base interactions energy: -753.176 where: short stacking energy: -315.583 Base-Backbone interact. energy: -0.972 local terms energy: -342.979420 where: bonds (distance) C4'-P energy: -70.204 bonds (distance) P-C4' energy: -66.590 flat angles C4'-P-C4' energy: -79.224 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -86.504 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1283.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.182567 (E_RNA) where: Base-Base interactions energy: -718.671 where: short stacking energy: -278.591 Base-Backbone interact. energy: 0.113 local terms energy: -330.624680 where: bonds (distance) C4'-P energy: -74.425 bonds (distance) P-C4' energy: -59.479 flat angles C4'-P-C4' energy: -71.025 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -77.093 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1257.862392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.862392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.462392 (E_RNA) where: Base-Base interactions energy: -712.961 where: short stacking energy: -288.520 Base-Backbone interact. energy: -2.268 local terms energy: -303.233635 where: bonds (distance) C4'-P energy: -62.870 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -75.944 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1259.455740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.455740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.455740 (E_RNA) where: Base-Base interactions energy: -714.619 where: short stacking energy: -282.789 Base-Backbone interact. energy: -0.625 local terms energy: -310.211720 where: bonds (distance) C4'-P energy: -66.417 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -58.940 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -74.560 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1611.937695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.937695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.137695 (E_RNA) where: Base-Base interactions energy: -959.406 where: short stacking energy: -407.390 Base-Backbone interact. energy: -1.636 local terms energy: -406.095887 where: bonds (distance) C4'-P energy: -67.346 bonds (distance) P-C4' energy: -81.660 flat angles C4'-P-C4' energy: -80.257 flat angles P-C4'-P energy: -59.646 tors. eta vs tors. theta energy: -117.187 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1576.994605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.994605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.594605 (E_RNA) where: Base-Base interactions energy: -925.088 where: short stacking energy: -390.911 Base-Backbone interact. energy: 0.943 local terms energy: -413.450396 where: bonds (distance) C4'-P energy: -82.344 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -86.332 flat angles P-C4'-P energy: -70.447 tors. eta vs tors. theta energy: -115.391 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1557.313179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.313179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.313179 (E_RNA) where: Base-Base interactions energy: -918.392 where: short stacking energy: -378.270 Base-Backbone interact. energy: -0.114 local terms energy: -395.807286 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -75.450 flat angles C4'-P-C4' energy: -83.089 flat angles P-C4'-P energy: -60.616 tors. eta vs tors. theta energy: -108.020 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1487.881963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.881963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.681963 (E_RNA) where: Base-Base interactions energy: -864.106 where: short stacking energy: -359.950 Base-Backbone interact. energy: -0.661 local terms energy: -381.915021 where: bonds (distance) C4'-P energy: -68.919 bonds (distance) P-C4' energy: -63.978 flat angles C4'-P-C4' energy: -91.109 flat angles P-C4'-P energy: -52.256 tors. eta vs tors. theta energy: -105.652 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1491.707403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.707403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.907403 (E_RNA) where: Base-Base interactions energy: -856.887 where: short stacking energy: -363.505 Base-Backbone interact. energy: -4.250 local terms energy: -394.770193 where: bonds (distance) C4'-P energy: -65.745 bonds (distance) P-C4' energy: -74.091 flat angles C4'-P-C4' energy: -84.922 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -114.293 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1405.731202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.731202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.731202 (E_RNA) where: Base-Base interactions energy: -783.089 where: short stacking energy: -344.268 Base-Backbone interact. energy: -0.701 local terms energy: -378.940688 where: bonds (distance) C4'-P energy: -65.271 bonds (distance) P-C4' energy: -75.070 flat angles C4'-P-C4' energy: -86.999 flat angles P-C4'-P energy: -53.237 tors. eta vs tors. theta energy: -98.364 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1308.872162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.872162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.672162 (E_RNA) where: Base-Base interactions energy: -734.284 where: short stacking energy: -307.359 Base-Backbone interact. energy: -0.363 local terms energy: -333.025290 where: bonds (distance) C4'-P energy: -69.828 bonds (distance) P-C4' energy: -64.709 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -52.433 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1313.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.509196 (E_RNA) where: Base-Base interactions energy: -745.910 where: short stacking energy: -309.819 Base-Backbone interact. energy: -0.692 local terms energy: -325.906865 where: bonds (distance) C4'-P energy: -69.837 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -78.843 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1265.028268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.028268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.428268 (E_RNA) where: Base-Base interactions energy: -699.876 where: short stacking energy: -279.935 Base-Backbone interact. energy: -1.633 local terms energy: -325.918656 where: bonds (distance) C4'-P energy: -67.142 bonds (distance) P-C4' energy: -72.492 flat angles C4'-P-C4' energy: -76.586 flat angles P-C4'-P energy: -40.711 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1243.836022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.436022 (E_RNA) where: Base-Base interactions energy: -693.638 where: short stacking energy: -278.418 Base-Backbone interact. energy: 1.856 local terms energy: -312.654155 where: bonds (distance) C4'-P energy: -59.455 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -64.576 flat angles P-C4'-P energy: -49.766 tors. eta vs tors. theta energy: -75.079 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1617.555828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.555828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.555828 (E_RNA) where: Base-Base interactions energy: -952.166 where: short stacking energy: -395.280 Base-Backbone interact. energy: -1.674 local terms energy: -420.715953 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -86.031 flat angles C4'-P-C4' energy: -83.252 flat angles P-C4'-P energy: -57.603 tors. eta vs tors. theta energy: -116.858 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1580.174051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.174051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.374051 (E_RNA) where: Base-Base interactions energy: -931.495 where: short stacking energy: -396.092 Base-Backbone interact. energy: -0.125 local terms energy: -403.754472 where: bonds (distance) C4'-P energy: -65.489 bonds (distance) P-C4' energy: -81.426 flat angles C4'-P-C4' energy: -87.354 flat angles P-C4'-P energy: -56.058 tors. eta vs tors. theta energy: -113.428 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1558.779765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.779765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.379765 (E_RNA) where: Base-Base interactions energy: -890.234 where: short stacking energy: -377.858 Base-Backbone interact. energy: -2.889 local terms energy: -426.256848 where: bonds (distance) C4'-P energy: -85.571 bonds (distance) P-C4' energy: -81.942 flat angles C4'-P-C4' energy: -86.428 flat angles P-C4'-P energy: -62.033 tors. eta vs tors. theta energy: -110.282 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1520.514819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.514819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.714819 (E_RNA) where: Base-Base interactions energy: -886.706 where: short stacking energy: -381.104 Base-Backbone interact. energy: -1.466 local terms energy: -387.542894 where: bonds (distance) C4'-P energy: -65.452 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -82.392 flat angles P-C4'-P energy: -61.082 tors. eta vs tors. theta energy: -117.088 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1476.806307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.806307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.206307 (E_RNA) where: Base-Base interactions energy: -855.205 where: short stacking energy: -345.394 Base-Backbone interact. energy: -1.275 local terms energy: -382.726564 where: bonds (distance) C4'-P energy: -66.714 bonds (distance) P-C4' energy: -71.986 flat angles C4'-P-C4' energy: -86.169 flat angles P-C4'-P energy: -58.633 tors. eta vs tors. theta energy: -99.224 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1404.252103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.252103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.052103 (E_RNA) where: Base-Base interactions energy: -798.520 where: short stacking energy: -347.917 Base-Backbone interact. energy: -2.172 local terms energy: -362.360015 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -71.699 flat angles C4'-P-C4' energy: -83.982 flat angles P-C4'-P energy: -52.079 tors. eta vs tors. theta energy: -100.292 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1316.675544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.675544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.075544 (E_RNA) where: Base-Base interactions energy: -757.858 where: short stacking energy: -304.261 Base-Backbone interact. energy: 0.848 local terms energy: -331.065119 where: bonds (distance) C4'-P energy: -64.932 bonds (distance) P-C4' energy: -67.242 flat angles C4'-P-C4' energy: -78.159 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -79.034 Dist. restrs. and SS energy: -228.600 (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: 369 Temperature: 1.250000 Total energy: -1280.627528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.627528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.427528 (E_RNA) where: Base-Base interactions energy: -734.909 where: short stacking energy: -295.971 Base-Backbone interact. energy: -2.108 local terms energy: -302.410449 where: bonds (distance) C4'-P energy: -55.269 bonds (distance) P-C4' energy: -66.504 flat angles C4'-P-C4' energy: -59.359 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -80.745 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1254.071585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.071585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.071585 (E_RNA) where: Base-Base interactions energy: -725.581 where: short stacking energy: -304.609 Base-Backbone interact. energy: -1.097 local terms energy: -293.393822 where: bonds (distance) C4'-P energy: -62.055 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -73.533 Dist. restrs. and SS energy: -234.000 (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: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1260.385015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.385015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.785015 (E_RNA) where: Base-Base interactions energy: -698.724 where: short stacking energy: -291.915 Base-Backbone interact. energy: -1.422 local terms energy: -322.639311 where: bonds (distance) C4'-P energy: -51.459 bonds (distance) P-C4' energy: -78.652 flat angles C4'-P-C4' energy: -72.357 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -72.841 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1613.376304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.376304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.576304 (E_RNA) where: Base-Base interactions energy: -946.001 where: short stacking energy: -394.885 Base-Backbone interact. energy: -1.773 local terms energy: -420.802898 where: bonds (distance) C4'-P energy: -79.110 bonds (distance) P-C4' energy: -77.578 flat angles C4'-P-C4' energy: -79.161 flat angles P-C4'-P energy: -62.217 tors. eta vs tors. theta energy: -122.738 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1584.612608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.612608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.612608 (E_RNA) where: Base-Base interactions energy: -933.608 where: short stacking energy: -384.967 Base-Backbone interact. energy: -5.234 local terms energy: -402.769801 where: bonds (distance) C4'-P energy: -76.831 bonds (distance) P-C4' energy: -79.369 flat angles C4'-P-C4' energy: -79.227 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -113.540 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1591.587709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.587709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.787709 (E_RNA) where: Base-Base interactions energy: -943.909 where: short stacking energy: -413.194 Base-Backbone interact. energy: -1.436 local terms energy: -401.442646 where: bonds (distance) C4'-P energy: -68.085 bonds (distance) P-C4' energy: -73.856 flat angles C4'-P-C4' energy: -83.557 flat angles P-C4'-P energy: -62.600 tors. eta vs tors. theta energy: -113.345 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1511.106320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.106320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.906320 (E_RNA) where: Base-Base interactions energy: -872.144 where: short stacking energy: -362.530 Base-Backbone interact. energy: -1.081 local terms energy: -396.680742 where: bonds (distance) C4'-P energy: -73.432 bonds (distance) P-C4' energy: -79.059 flat angles C4'-P-C4' energy: -80.375 flat angles P-C4'-P energy: -59.635 tors. eta vs tors. theta energy: -104.180 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1458.337690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.337690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.137690 (E_RNA) where: Base-Base interactions energy: -840.704 where: short stacking energy: -345.432 Base-Backbone interact. energy: -2.770 local terms energy: -373.663791 where: bonds (distance) C4'-P energy: -80.563 bonds (distance) P-C4' energy: -63.223 flat angles C4'-P-C4' energy: -73.481 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -99.909 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1390.786248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.786248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.386248 (E_RNA) where: Base-Base interactions energy: -783.715 where: short stacking energy: -327.247 Base-Backbone interact. energy: -1.453 local terms energy: -366.217685 where: bonds (distance) C4'-P energy: -81.848 bonds (distance) P-C4' energy: -76.884 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -53.690 tors. eta vs tors. theta energy: -85.034 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1308.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.173220 (E_RNA) where: Base-Base interactions energy: -740.708 where: short stacking energy: -304.563 Base-Backbone interact. energy: -1.738 local terms energy: -331.727561 where: bonds (distance) C4'-P energy: -68.882 bonds (distance) P-C4' energy: -70.092 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1307.512864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.512864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.112864 (E_RNA) where: Base-Base interactions energy: -713.895 where: short stacking energy: -311.247 Base-Backbone interact. energy: -0.854 local terms energy: -353.363860 where: bonds (distance) C4'-P energy: -65.763 bonds (distance) P-C4' energy: -69.402 flat angles C4'-P-C4' energy: -85.463 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -88.003 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1291.341573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.341573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.141573 (E_RNA) where: Base-Base interactions energy: -747.948 where: short stacking energy: -314.345 Base-Backbone interact. energy: 0.189 local terms energy: -302.382691 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -78.814 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1250.643742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.643742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.643742 (E_RNA) where: Base-Base interactions energy: -696.809 where: short stacking energy: -302.456 Base-Backbone interact. energy: -2.231 local terms energy: -308.604119 where: bonds (distance) C4'-P energy: -56.005 bonds (distance) P-C4' energy: -58.125 flat angles C4'-P-C4' energy: -67.078 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -82.719 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1613.779852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.779852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.979852 (E_RNA) where: Base-Base interactions energy: -957.322 where: short stacking energy: -404.164 Base-Backbone interact. energy: -1.666 local terms energy: -409.992105 where: bonds (distance) C4'-P energy: -80.356 bonds (distance) P-C4' energy: -78.400 flat angles C4'-P-C4' energy: -79.773 flat angles P-C4'-P energy: -54.867 tors. eta vs tors. theta energy: -116.596 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1567.580337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.580337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.380337 (E_RNA) where: Base-Base interactions energy: -908.420 where: short stacking energy: -391.611 Base-Backbone interact. energy: -3.409 local terms energy: -414.550890 where: bonds (distance) C4'-P energy: -70.094 bonds (distance) P-C4' energy: -82.436 flat angles C4'-P-C4' energy: -86.091 flat angles P-C4'-P energy: -61.653 tors. eta vs tors. theta energy: -114.278 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1556.808536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.808536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.608536 (E_RNA) where: Base-Base interactions energy: -913.575 where: short stacking energy: -381.851 Base-Backbone interact. energy: -2.957 local terms energy: -399.076757 where: bonds (distance) C4'-P energy: -77.337 bonds (distance) P-C4' energy: -76.293 flat angles C4'-P-C4' energy: -77.925 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -117.608 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1515.317285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.317285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.317285 (E_RNA) where: Base-Base interactions energy: -895.973 where: short stacking energy: -368.601 Base-Backbone interact. energy: -1.533 local terms energy: -374.811403 where: bonds (distance) C4'-P energy: -69.730 bonds (distance) P-C4' energy: -63.855 flat angles C4'-P-C4' energy: -81.919 flat angles P-C4'-P energy: -56.127 tors. eta vs tors. theta energy: -103.180 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1438.299564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.299564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.499564 (E_RNA) where: Base-Base interactions energy: -819.648 where: short stacking energy: -333.284 Base-Backbone interact. energy: 1.336 local terms energy: -375.187204 where: bonds (distance) C4'-P energy: -65.335 bonds (distance) P-C4' energy: -73.264 flat angles C4'-P-C4' energy: -81.476 flat angles P-C4'-P energy: -58.151 tors. eta vs tors. theta energy: -96.960 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1382.609565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.609565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.609565 (E_RNA) where: Base-Base interactions energy: -774.894 where: short stacking energy: -326.482 Base-Backbone interact. energy: -0.915 local terms energy: -363.800915 where: bonds (distance) C4'-P energy: -62.293 bonds (distance) P-C4' energy: -80.373 flat angles C4'-P-C4' energy: -81.534 flat angles P-C4'-P energy: -46.809 tors. eta vs tors. theta energy: -92.792 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1297.576177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.576177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.776177 (E_RNA) where: Base-Base interactions energy: -741.725 where: short stacking energy: -316.392 Base-Backbone interact. energy: 0.893 local terms energy: -311.944242 where: bonds (distance) C4'-P energy: -60.056 bonds (distance) P-C4' energy: -63.149 flat angles C4'-P-C4' energy: -70.408 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -77.800 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1290.020863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.020863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.620863 (E_RNA) where: Base-Base interactions energy: -712.767 where: short stacking energy: -300.179 Base-Backbone interact. energy: -2.898 local terms energy: -334.955699 where: bonds (distance) C4'-P energy: -64.566 bonds (distance) P-C4' energy: -72.429 flat angles C4'-P-C4' energy: -80.786 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -82.581 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1306.674729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.674729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.474729 (E_RNA) where: Base-Base interactions energy: -739.161 where: short stacking energy: -284.229 Base-Backbone interact. energy: -2.129 local terms energy: -324.184376 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -73.223 flat angles C4'-P-C4' energy: -72.312 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -82.713 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1272.532057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.532057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.332057 (E_RNA) where: Base-Base interactions energy: -717.178 where: short stacking energy: -297.535 Base-Backbone interact. energy: -1.632 local terms energy: -321.522733 where: bonds (distance) C4'-P energy: -60.982 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -54.147 tors. eta vs tors. theta energy: -82.233 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1625.160523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.160523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.360523 (E_RNA) where: Base-Base interactions energy: -935.354 where: short stacking energy: -405.921 Base-Backbone interact. energy: -4.129 local terms energy: -440.877785 where: bonds (distance) C4'-P energy: -80.307 bonds (distance) P-C4' energy: -83.913 flat angles C4'-P-C4' energy: -91.602 flat angles P-C4'-P energy: -61.921 tors. eta vs tors. theta energy: -123.135 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1577.097479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.097479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.097479 (E_RNA) where: Base-Base interactions energy: -930.678 where: short stacking energy: -390.619 Base-Backbone interact. energy: -2.344 local terms energy: -401.075364 where: bonds (distance) C4'-P energy: -75.259 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -85.210 flat angles P-C4'-P energy: -66.931 tors. eta vs tors. theta energy: -107.137 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1589.768582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.768582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.368582 (E_RNA) where: Base-Base interactions energy: -937.048 where: short stacking energy: -398.772 Base-Backbone interact. energy: -3.781 local terms energy: -409.539767 where: bonds (distance) C4'-P energy: -72.851 bonds (distance) P-C4' energy: -79.746 flat angles C4'-P-C4' energy: -85.860 flat angles P-C4'-P energy: -57.513 tors. eta vs tors. theta energy: -113.569 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1510.901076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.901076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.501076 (E_RNA) where: Base-Base interactions energy: -881.927 where: short stacking energy: -381.254 Base-Backbone interact. energy: -2.350 local terms energy: -387.224665 where: bonds (distance) C4'-P energy: -70.631 bonds (distance) P-C4' energy: -73.555 flat angles C4'-P-C4' energy: -79.377 flat angles P-C4'-P energy: -54.293 tors. eta vs tors. theta energy: -109.369 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1460.955731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.955731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.555731 (E_RNA) where: Base-Base interactions energy: -842.041 where: short stacking energy: -347.563 Base-Backbone interact. energy: -1.532 local terms energy: -377.982653 where: bonds (distance) C4'-P energy: -74.779 bonds (distance) P-C4' energy: -67.459 flat angles C4'-P-C4' energy: -71.516 flat angles P-C4'-P energy: -66.095 tors. eta vs tors. theta energy: -98.133 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1360.904366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.904366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.904366 (E_RNA) where: Base-Base interactions energy: -789.281 where: short stacking energy: -335.038 Base-Backbone interact. energy: 2.062 local terms energy: -330.685834 where: bonds (distance) C4'-P energy: -67.450 bonds (distance) P-C4' energy: -66.481 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -95.340 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1343.065579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.065579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.265579 (E_RNA) where: Base-Base interactions energy: -747.859 where: short stacking energy: -316.864 Base-Backbone interact. energy: -2.963 local terms energy: -347.443686 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -56.612 flat angles C4'-P-C4' energy: -73.649 flat angles P-C4'-P energy: -52.636 tors. eta vs tors. theta energy: -90.178 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1279.525345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.525345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.325345 (E_RNA) where: Base-Base interactions energy: -712.757 where: short stacking energy: -291.539 Base-Backbone interact. energy: -1.747 local terms energy: -323.821547 where: bonds (distance) C4'-P energy: -55.772 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -80.244 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -84.591 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1269.204134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.204134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.004134 (E_RNA) where: Base-Base interactions energy: -714.685 where: short stacking energy: -278.762 Base-Backbone interact. energy: -0.163 local terms energy: -313.156558 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -79.748 flat angles C4'-P-C4' energy: -69.782 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -67.727 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1250.531753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.531753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.331753 (E_RNA) where: Base-Base interactions energy: -713.402 where: short stacking energy: -295.278 Base-Backbone interact. energy: -1.739 local terms energy: -294.190486 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -67.838 flat angles P-C4'-P energy: -52.948 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1615.738793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.738793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.938793 (E_RNA) where: Base-Base interactions energy: -941.111 where: short stacking energy: -415.281 Base-Backbone interact. energy: -0.264 local terms energy: -429.563133 where: bonds (distance) C4'-P energy: -82.112 bonds (distance) P-C4' energy: -76.596 flat angles C4'-P-C4' energy: -88.149 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -129.322 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1575.120045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.120045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.120045 (E_RNA) where: Base-Base interactions energy: -937.593 where: short stacking energy: -393.047 Base-Backbone interact. energy: -1.629 local terms energy: -392.898092 where: bonds (distance) C4'-P energy: -69.763 bonds (distance) P-C4' energy: -71.426 flat angles C4'-P-C4' energy: -80.737 flat angles P-C4'-P energy: -55.161 tors. eta vs tors. theta energy: -115.812 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1512.089293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.089293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.089293 (E_RNA) where: Base-Base interactions energy: -879.400 where: short stacking energy: -367.490 Base-Backbone interact. energy: -3.710 local terms energy: -385.978439 where: bonds (distance) C4'-P energy: -61.944 bonds (distance) P-C4' energy: -69.490 flat angles C4'-P-C4' energy: -87.674 flat angles P-C4'-P energy: -59.661 tors. eta vs tors. theta energy: -107.210 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1546.403713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.403713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.203713 (E_RNA) where: Base-Base interactions energy: -897.461 where: short stacking energy: -387.270 Base-Backbone interact. energy: -0.269 local terms energy: -407.473968 where: bonds (distance) C4'-P energy: -74.876 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -88.413 flat angles P-C4'-P energy: -59.609 tors. eta vs tors. theta energy: -109.082 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1482.456539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.456539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.256539 (E_RNA) where: Base-Base interactions energy: -848.838 where: short stacking energy: -365.431 Base-Backbone interact. energy: -2.528 local terms energy: -389.890705 where: bonds (distance) C4'-P energy: -68.970 bonds (distance) P-C4' energy: -81.429 flat angles C4'-P-C4' energy: -84.372 flat angles P-C4'-P energy: -52.100 tors. eta vs tors. theta energy: -103.019 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1370.299835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.299835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.099835 (E_RNA) where: Base-Base interactions energy: -760.057 where: short stacking energy: -317.618 Base-Backbone interact. energy: -3.075 local terms energy: -365.967834 where: bonds (distance) C4'-P energy: -71.556 bonds (distance) P-C4' energy: -73.151 flat angles C4'-P-C4' energy: -77.220 flat angles P-C4'-P energy: -52.483 tors. eta vs tors. theta energy: -91.559 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1322.948726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.948726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.348726 (E_RNA) where: Base-Base interactions energy: -751.909 where: short stacking energy: -302.354 Base-Backbone interact. energy: -2.763 local terms energy: -330.676730 where: bonds (distance) C4'-P energy: -61.566 bonds (distance) P-C4' energy: -72.761 flat angles C4'-P-C4' energy: -70.804 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -81.704 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1289.948874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.948874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.348874 (E_RNA) where: Base-Base interactions energy: -729.792 where: short stacking energy: -307.020 Base-Backbone interact. energy: -3.799 local terms energy: -318.757208 where: bonds (distance) C4'-P energy: -55.902 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -70.322 flat angles P-C4'-P energy: -45.283 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1251.465520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.465520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.465520 (E_RNA) where: Base-Base interactions energy: -698.933 where: short stacking energy: -283.431 Base-Backbone interact. energy: -0.193 local terms energy: -309.340286 where: bonds (distance) C4'-P energy: -64.579 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -71.477 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -79.220 Dist. restrs. and SS energy: -243.000 (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: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1253.755917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.755917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.755917 (E_RNA) where: Base-Base interactions energy: -702.209 where: short stacking energy: -281.790 Base-Backbone interact. energy: 0.147 local terms energy: -317.694159 where: bonds (distance) C4'-P energy: -57.045 bonds (distance) P-C4' energy: -76.779 flat angles C4'-P-C4' energy: -77.617 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1614.184057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.184057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.184057 (E_RNA) where: Base-Base interactions energy: -956.355 where: short stacking energy: -404.763 Base-Backbone interact. energy: -1.737 local terms energy: -413.091847 where: bonds (distance) C4'-P energy: -69.065 bonds (distance) P-C4' energy: -83.444 flat angles C4'-P-C4' energy: -80.819 flat angles P-C4'-P energy: -57.204 tors. eta vs tors. theta energy: -122.560 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1582.941805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.941805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.741805 (E_RNA) where: Base-Base interactions energy: -921.193 where: short stacking energy: -393.342 Base-Backbone interact. energy: -4.140 local terms energy: -416.408048 where: bonds (distance) C4'-P energy: -78.533 bonds (distance) P-C4' energy: -78.401 flat angles C4'-P-C4' energy: -84.313 flat angles P-C4'-P energy: -65.535 tors. eta vs tors. theta energy: -109.626 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1538.475915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.475915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.475915 (E_RNA) where: Base-Base interactions energy: -902.896 where: short stacking energy: -381.878 Base-Backbone interact. energy: -2.305 local terms energy: -390.274642 where: bonds (distance) C4'-P energy: -69.326 bonds (distance) P-C4' energy: -69.487 flat angles C4'-P-C4' energy: -72.997 flat angles P-C4'-P energy: -68.443 tors. eta vs tors. theta energy: -110.021 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1500.496274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.496274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.696274 (E_RNA) where: Base-Base interactions energy: -872.860 where: short stacking energy: -365.343 Base-Backbone interact. energy: -1.765 local terms energy: -381.070938 where: bonds (distance) C4'-P energy: -76.477 bonds (distance) P-C4' energy: -62.314 flat angles C4'-P-C4' energy: -89.616 flat angles P-C4'-P energy: -51.523 tors. eta vs tors. theta energy: -101.140 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1464.965538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.965538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.565538 (E_RNA) where: Base-Base interactions energy: -880.754 where: short stacking energy: -368.771 Base-Backbone interact. energy: -2.208 local terms energy: -342.603323 where: bonds (distance) C4'-P energy: -53.915 bonds (distance) P-C4' energy: -54.661 flat angles C4'-P-C4' energy: -78.671 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -102.660 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1365.952214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.952214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.152214 (E_RNA) where: Base-Base interactions energy: -777.279 where: short stacking energy: -335.806 Base-Backbone interact. energy: -1.066 local terms energy: -351.806954 where: bonds (distance) C4'-P energy: -80.363 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -92.115 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1359.619138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.619138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.019138 (E_RNA) where: Base-Base interactions energy: -776.018 where: short stacking energy: -339.122 Base-Backbone interact. energy: 1.029 local terms energy: -347.029999 where: bonds (distance) C4'-P energy: -65.605 bonds (distance) P-C4' energy: -61.704 flat angles C4'-P-C4' energy: -77.222 flat angles P-C4'-P energy: -48.183 tors. eta vs tors. theta energy: -94.316 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1326.586754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.586754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.186754 (E_RNA) where: Base-Base interactions energy: -755.653 where: short stacking energy: -310.819 Base-Backbone interact. energy: -0.826 local terms energy: -339.707602 where: bonds (distance) C4'-P energy: -59.631 bonds (distance) P-C4' energy: -71.898 flat angles C4'-P-C4' energy: -80.280 flat angles P-C4'-P energy: -49.273 tors. eta vs tors. theta energy: -78.626 Dist. restrs. and SS energy: -230.400 (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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1273.044603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.044603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.644603 (E_RNA) where: Base-Base interactions energy: -719.640 where: short stacking energy: -303.569 Base-Backbone interact. energy: -2.255 local terms energy: -311.750267 where: bonds (distance) C4'-P energy: -55.090 bonds (distance) P-C4' energy: -55.840 flat angles C4'-P-C4' energy: -73.172 flat angles P-C4'-P energy: -45.834 tors. eta vs tors. theta energy: -81.815 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1244.963440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.963440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.763440 (E_RNA) where: Base-Base interactions energy: -702.642 where: short stacking energy: -278.698 Base-Backbone interact. energy: -1.615 local terms energy: -299.506758 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -66.779 flat angles C4'-P-C4' energy: -59.787 flat angles P-C4'-P energy: -51.784 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1624.381429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.381429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.581429 (E_RNA) where: Base-Base interactions energy: -950.932 where: short stacking energy: -417.358 Base-Backbone interact. energy: -1.055 local terms energy: -427.594857 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -79.457 flat angles C4'-P-C4' energy: -89.211 flat angles P-C4'-P energy: -70.345 tors. eta vs tors. theta energy: -119.150 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1591.288614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.288614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.288614 (E_RNA) where: Base-Base interactions energy: -935.891 where: short stacking energy: -393.987 Base-Backbone interact. energy: -1.276 local terms energy: -411.121000 where: bonds (distance) C4'-P energy: -73.864 bonds (distance) P-C4' energy: -67.871 flat angles C4'-P-C4' energy: -85.575 flat angles P-C4'-P energy: -66.303 tors. eta vs tors. theta energy: -117.508 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1531.419933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.419933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.419933 (E_RNA) where: Base-Base interactions energy: -876.807 where: short stacking energy: -352.523 Base-Backbone interact. energy: -1.780 local terms energy: -409.833690 where: bonds (distance) C4'-P energy: -77.789 bonds (distance) P-C4' energy: -77.676 flat angles C4'-P-C4' energy: -88.314 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -101.744 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1512.910937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.910937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.910937 (E_RNA) where: Base-Base interactions energy: -879.110 where: short stacking energy: -385.935 Base-Backbone interact. energy: -2.591 local terms energy: -388.210027 where: bonds (distance) C4'-P energy: -64.114 bonds (distance) P-C4' energy: -70.280 flat angles C4'-P-C4' energy: -89.967 flat angles P-C4'-P energy: -51.284 tors. eta vs tors. theta energy: -112.565 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1465.671779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.671779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.271779 (E_RNA) where: Base-Base interactions energy: -853.598 where: short stacking energy: -358.382 Base-Backbone interact. energy: 0.309 local terms energy: -372.982470 where: bonds (distance) C4'-P energy: -69.312 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -85.200 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -103.583 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1362.599531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.599531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.399531 (E_RNA) where: Base-Base interactions energy: -759.475 where: short stacking energy: -333.287 Base-Backbone interact. energy: -0.169 local terms energy: -361.756014 where: bonds (distance) C4'-P energy: -73.407 bonds (distance) P-C4' energy: -67.118 flat angles C4'-P-C4' energy: -73.667 flat angles P-C4'-P energy: -54.055 tors. eta vs tors. theta energy: -93.509 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1342.285548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.285548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.085548 (E_RNA) where: Base-Base interactions energy: -761.996 where: short stacking energy: -319.079 Base-Backbone interact. energy: -0.177 local terms energy: -338.912653 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -54.871 flat angles C4'-P-C4' energy: -78.511 flat angles P-C4'-P energy: -56.992 tors. eta vs tors. theta energy: -87.527 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1309.144845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.144845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.344845 (E_RNA) where: Base-Base interactions energy: -723.089 where: short stacking energy: -302.042 Base-Backbone interact. energy: 2.653 local terms energy: -343.908791 where: bonds (distance) C4'-P energy: -76.527 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -69.496 flat angles P-C4'-P energy: -52.712 tors. eta vs tors. theta energy: -85.394 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1300.497403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.497403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.497403 (E_RNA) where: Base-Base interactions energy: -733.204 where: short stacking energy: -325.101 Base-Backbone interact. energy: -2.989 local terms energy: -330.304745 where: bonds (distance) C4'-P energy: -72.326 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -69.211 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -79.608 Dist. restrs. and SS energy: -234.000 (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: 375 Temperature: 1.350000 Total energy: -1270.654599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.654599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.454599 (E_RNA) where: Base-Base interactions energy: -740.238 where: short stacking energy: -302.851 Base-Backbone interact. energy: 0.914 local terms energy: -299.131130 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -45.116 tors. eta vs tors. theta energy: -82.832 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1622.452113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.452113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.452113 (E_RNA) where: Base-Base interactions energy: -969.412 where: short stacking energy: -409.765 Base-Backbone interact. energy: -5.109 local terms energy: -404.931210 where: bonds (distance) C4'-P energy: -64.462 bonds (distance) P-C4' energy: -74.765 flat angles C4'-P-C4' energy: -88.304 flat angles P-C4'-P energy: -56.446 tors. eta vs tors. theta energy: -120.955 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1579.904468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.904468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.904468 (E_RNA) where: Base-Base interactions energy: -899.978 where: short stacking energy: -378.985 Base-Backbone interact. energy: -2.093 local terms energy: -434.833077 where: bonds (distance) C4'-P energy: -88.945 bonds (distance) P-C4' energy: -82.646 flat angles C4'-P-C4' energy: -91.379 flat angles P-C4'-P energy: -56.470 tors. eta vs tors. theta energy: -115.393 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1550.032613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.032613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.832613 (E_RNA) where: Base-Base interactions energy: -898.070 where: short stacking energy: -364.283 Base-Backbone interact. energy: -1.363 local terms energy: -409.399233 where: bonds (distance) C4'-P energy: -78.288 bonds (distance) P-C4' energy: -81.310 flat angles C4'-P-C4' energy: -81.352 flat angles P-C4'-P energy: -56.435 tors. eta vs tors. theta energy: -112.014 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1507.560923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.560923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.560923 (E_RNA) where: Base-Base interactions energy: -860.920 where: short stacking energy: -350.651 Base-Backbone interact. energy: -0.853 local terms energy: -402.787160 where: bonds (distance) C4'-P energy: -72.888 bonds (distance) P-C4' energy: -79.754 flat angles C4'-P-C4' energy: -91.612 flat angles P-C4'-P energy: -56.633 tors. eta vs tors. theta energy: -101.901 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1429.822039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.822039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.022039 (E_RNA) where: Base-Base interactions energy: -808.575 where: short stacking energy: -342.219 Base-Backbone interact. energy: -1.240 local terms energy: -375.207406 where: bonds (distance) C4'-P energy: -67.242 bonds (distance) P-C4' energy: -76.603 flat angles C4'-P-C4' energy: -83.685 flat angles P-C4'-P energy: -52.672 tors. eta vs tors. theta energy: -95.005 Dist. restrs. and SS energy: -244.800 (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: 376 Temperature: 1.150000 Total energy: -1344.158732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.158732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.958732 (E_RNA) where: Base-Base interactions energy: -771.350 where: short stacking energy: -314.798 Base-Backbone interact. energy: -0.008 local terms energy: -331.601328 where: bonds (distance) C4'-P energy: -62.723 bonds (distance) P-C4' energy: -75.632 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -82.831 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1323.877118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.877118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.677118 (E_RNA) where: Base-Base interactions energy: -737.305 where: short stacking energy: -296.140 Base-Backbone interact. energy: -1.314 local terms energy: -344.057842 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -78.239 flat angles C4'-P-C4' energy: -80.364 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -84.775 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1315.185299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.185299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.185299 (E_RNA) where: Base-Base interactions energy: -747.967 where: short stacking energy: -304.504 Base-Backbone interact. energy: -2.067 local terms energy: -331.151232 where: bonds (distance) C4'-P energy: -52.024 bonds (distance) P-C4' energy: -71.939 flat angles C4'-P-C4' energy: -80.029 flat angles P-C4'-P energy: -42.648 tors. eta vs tors. theta energy: -84.511 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1270.451509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.451509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.051509 (E_RNA) where: Base-Base interactions energy: -732.776 where: short stacking energy: -296.585 Base-Backbone interact. energy: 1.186 local terms energy: -299.462034 where: bonds (distance) C4'-P energy: -57.152 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1253.504891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.504891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.104891 (E_RNA) where: Base-Base interactions energy: -704.398 where: short stacking energy: -282.961 Base-Backbone interact. energy: -1.344 local terms energy: -317.363619 where: bonds (distance) C4'-P energy: -59.506 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -68.329 flat angles P-C4'-P energy: -51.278 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1613.841784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.841784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.841784 (E_RNA) where: Base-Base interactions energy: -942.195 where: short stacking energy: -400.180 Base-Backbone interact. energy: -6.057 local terms energy: -422.589642 where: bonds (distance) C4'-P energy: -76.377 bonds (distance) P-C4' energy: -76.201 flat angles C4'-P-C4' energy: -86.632 flat angles P-C4'-P energy: -62.015 tors. eta vs tors. theta energy: -121.365 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1599.106302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.106302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.306302 (E_RNA) where: Base-Base interactions energy: -934.686 where: short stacking energy: -395.019 Base-Backbone interact. energy: -4.216 local terms energy: -415.404545 where: bonds (distance) C4'-P energy: -73.468 bonds (distance) P-C4' energy: -72.021 flat angles C4'-P-C4' energy: -90.493 flat angles P-C4'-P energy: -58.424 tors. eta vs tors. theta energy: -120.998 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1524.308169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.308169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.108169 (E_RNA) where: Base-Base interactions energy: -894.154 where: short stacking energy: -403.056 Base-Backbone interact. energy: -1.683 local terms energy: -387.270622 where: bonds (distance) C4'-P energy: -60.799 bonds (distance) P-C4' energy: -72.935 flat angles C4'-P-C4' energy: -89.244 flat angles P-C4'-P energy: -53.756 tors. eta vs tors. theta energy: -110.537 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1508.409756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.409756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.409756 (E_RNA) where: Base-Base interactions energy: -881.930 where: short stacking energy: -377.026 Base-Backbone interact. energy: -3.376 local terms energy: -380.104392 where: bonds (distance) C4'-P energy: -65.503 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -78.586 flat angles P-C4'-P energy: -56.882 tors. eta vs tors. theta energy: -106.082 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1449.273638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.273638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.673638 (E_RNA) where: Base-Base interactions energy: -841.787 where: short stacking energy: -349.238 Base-Backbone interact. energy: -3.172 local terms energy: -366.714582 where: bonds (distance) C4'-P energy: -67.868 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -73.401 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -98.477 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1367.383441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.383441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.983441 (E_RNA) where: Base-Base interactions energy: -772.715 where: short stacking energy: -323.455 Base-Backbone interact. energy: 2.507 local terms energy: -357.775057 where: bonds (distance) C4'-P energy: -76.912 bonds (distance) P-C4' energy: -68.791 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -99.738 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1317.970719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.970719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.170719 (E_RNA) where: Base-Base interactions energy: -765.601 where: short stacking energy: -316.199 Base-Backbone interact. energy: -2.301 local terms energy: -305.267874 where: bonds (distance) C4'-P energy: -54.116 bonds (distance) P-C4' energy: -63.054 flat angles C4'-P-C4' energy: -63.156 flat angles P-C4'-P energy: -43.315 tors. eta vs tors. theta energy: -81.627 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1304.510121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.510121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.510121 (E_RNA) where: Base-Base interactions energy: -739.669 where: short stacking energy: -294.826 Base-Backbone interact. energy: -0.478 local terms energy: -321.363288 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -68.873 flat angles C4'-P-C4' energy: -83.449 flat angles P-C4'-P energy: -43.332 tors. eta vs tors. theta energy: -78.606 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1266.103125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.103125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.903125 (E_RNA) where: Base-Base interactions energy: -683.845 where: short stacking energy: -268.462 Base-Backbone interact. energy: -2.666 local terms energy: -338.391995 where: bonds (distance) C4'-P energy: -79.175 bonds (distance) P-C4' energy: -68.455 flat angles C4'-P-C4' energy: -68.232 flat angles P-C4'-P energy: -50.143 tors. eta vs tors. theta energy: -72.388 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1248.191693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.191693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.391693 (E_RNA) where: Base-Base interactions energy: -704.250 where: short stacking energy: -274.893 Base-Backbone interact. energy: -1.605 local terms energy: -297.536000 where: bonds (distance) C4'-P energy: -73.917 bonds (distance) P-C4' energy: -66.402 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1621.545680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.545680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.745680 (E_RNA) where: Base-Base interactions energy: -947.928 where: short stacking energy: -398.427 Base-Backbone interact. energy: -0.850 local terms energy: -427.967870 where: bonds (distance) C4'-P energy: -76.710 bonds (distance) P-C4' energy: -71.781 flat angles C4'-P-C4' energy: -93.502 flat angles P-C4'-P energy: -64.726 tors. eta vs tors. theta energy: -121.249 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1597.571518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.571518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.571518 (E_RNA) where: Base-Base interactions energy: -944.764 where: short stacking energy: -399.141 Base-Backbone interact. energy: -4.286 local terms energy: -405.522206 where: bonds (distance) C4'-P energy: -78.477 bonds (distance) P-C4' energy: -58.224 flat angles C4'-P-C4' energy: -89.221 flat angles P-C4'-P energy: -59.278 tors. eta vs tors. theta energy: -120.323 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1529.479985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.479985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.279985 (E_RNA) where: Base-Base interactions energy: -881.551 where: short stacking energy: -366.513 Base-Backbone interact. energy: -2.763 local terms energy: -403.966643 where: bonds (distance) C4'-P energy: -72.365 bonds (distance) P-C4' energy: -79.816 flat angles C4'-P-C4' energy: -81.650 flat angles P-C4'-P energy: -60.559 tors. eta vs tors. theta energy: -109.577 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1511.426279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.426279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.026279 (E_RNA) where: Base-Base interactions energy: -874.282 where: short stacking energy: -374.278 Base-Backbone interact. energy: -2.102 local terms energy: -395.642002 where: bonds (distance) C4'-P energy: -73.233 bonds (distance) P-C4' energy: -75.052 flat angles C4'-P-C4' energy: -81.133 flat angles P-C4'-P energy: -57.128 tors. eta vs tors. theta energy: -109.096 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1443.463390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.463390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.663390 (E_RNA) where: Base-Base interactions energy: -830.243 where: short stacking energy: -337.589 Base-Backbone interact. energy: -0.876 local terms energy: -367.543999 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -74.056 flat angles C4'-P-C4' energy: -76.699 flat angles P-C4'-P energy: -58.886 tors. eta vs tors. theta energy: -90.756 Dist. restrs. and SS energy: -244.800 (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: 378 Temperature: 1.150000 Total energy: -1368.746356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.746356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.546356 (E_RNA) where: Base-Base interactions energy: -793.459 where: short stacking energy: -333.693 Base-Backbone interact. energy: -1.697 local terms energy: -332.390068 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -57.680 flat angles C4'-P-C4' energy: -79.259 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -82.069 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1309.238792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.238792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.438792 (E_RNA) where: Base-Base interactions energy: -728.897 where: short stacking energy: -312.574 Base-Backbone interact. energy: -0.589 local terms energy: -343.952916 where: bonds (distance) C4'-P energy: -62.789 bonds (distance) P-C4' energy: -64.512 flat angles C4'-P-C4' energy: -71.618 flat angles P-C4'-P energy: -51.482 tors. eta vs tors. theta energy: -93.552 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1303.637001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.637001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.637001 (E_RNA) where: Base-Base interactions energy: -737.354 where: short stacking energy: -297.307 Base-Backbone interact. energy: -2.731 local terms energy: -320.552011 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -43.054 tors. eta vs tors. theta energy: -77.507 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1276.426749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.426749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.826749 (E_RNA) where: Base-Base interactions energy: -732.484 where: short stacking energy: -303.158 Base-Backbone interact. energy: -2.155 local terms energy: -304.187857 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -69.286 flat angles P-C4'-P energy: -39.891 tors. eta vs tors. theta energy: -78.869 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1260.350595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.350595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.950595 (E_RNA) where: Base-Base interactions energy: -714.354 where: short stacking energy: -303.933 Base-Backbone interact. energy: 6.321 local terms energy: -312.917306 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -70.228 flat angles C4'-P-C4' energy: -70.739 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -74.798 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1619.606028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.606028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.406028 (E_RNA) where: Base-Base interactions energy: -942.214 where: short stacking energy: -404.946 Base-Backbone interact. energy: -1.445 local terms energy: -434.747492 where: bonds (distance) C4'-P energy: -78.411 bonds (distance) P-C4' energy: -81.157 flat angles C4'-P-C4' energy: -89.838 flat angles P-C4'-P energy: -59.633 tors. eta vs tors. theta energy: -125.709 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1557.168475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.168475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.368475 (E_RNA) where: Base-Base interactions energy: -894.908 where: short stacking energy: -369.698 Base-Backbone interact. energy: -2.286 local terms energy: -415.174506 where: bonds (distance) C4'-P energy: -88.268 bonds (distance) P-C4' energy: -77.138 flat angles C4'-P-C4' energy: -81.555 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -114.061 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1568.332961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.332961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.532961 (E_RNA) where: Base-Base interactions energy: -912.490 where: short stacking energy: -373.889 Base-Backbone interact. energy: -3.145 local terms energy: -407.898293 where: bonds (distance) C4'-P energy: -76.076 bonds (distance) P-C4' energy: -79.787 flat angles C4'-P-C4' energy: -82.899 flat angles P-C4'-P energy: -52.607 tors. eta vs tors. theta energy: -116.530 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1509.135656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.135656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.135656 (E_RNA) where: Base-Base interactions energy: -874.305 where: short stacking energy: -363.490 Base-Backbone interact. energy: -5.306 local terms energy: -386.524851 where: bonds (distance) C4'-P energy: -59.912 bonds (distance) P-C4' energy: -74.193 flat angles C4'-P-C4' energy: -86.131 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -111.231 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1415.318596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.318596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.118596 (E_RNA) where: Base-Base interactions energy: -829.637 where: short stacking energy: -332.823 Base-Backbone interact. energy: -1.623 local terms energy: -342.859283 where: bonds (distance) C4'-P energy: -75.092 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -79.298 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -84.284 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1353.303010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.303010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.903010 (E_RNA) where: Base-Base interactions energy: -765.704 where: short stacking energy: -325.737 Base-Backbone interact. energy: -1.428 local terms energy: -346.770107 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -87.347 flat angles C4'-P-C4' energy: -72.344 flat angles P-C4'-P energy: -46.754 tors. eta vs tors. theta energy: -86.643 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1329.691750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.691750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.491750 (E_RNA) where: Base-Base interactions energy: -739.322 where: short stacking energy: -307.031 Base-Backbone interact. energy: -1.607 local terms energy: -347.563120 where: bonds (distance) C4'-P energy: -72.777 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -78.992 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -82.562 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1306.027104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.027104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.627104 (E_RNA) where: Base-Base interactions energy: -735.717 where: short stacking energy: -306.723 Base-Backbone interact. energy: 1.158 local terms energy: -332.067946 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -75.016 flat angles P-C4'-P energy: -56.616 tors. eta vs tors. theta energy: -82.011 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1297.428910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.428910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.828910 (E_RNA) where: Base-Base interactions energy: -751.006 where: short stacking energy: -291.149 Base-Backbone interact. energy: -1.183 local terms energy: -307.639772 where: bonds (distance) C4'-P energy: -52.918 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -66.442 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -77.517 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1242.993782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.993782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.393782 (E_RNA) where: Base-Base interactions energy: -711.624 where: short stacking energy: -290.931 Base-Backbone interact. energy: -1.198 local terms energy: -292.571832 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -68.535 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -71.895 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1639.066034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.066034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.866034 (E_RNA) where: Base-Base interactions energy: -968.676 where: short stacking energy: -411.578 Base-Backbone interact. energy: -6.537 local terms energy: -422.653123 where: bonds (distance) C4'-P energy: -61.943 bonds (distance) P-C4' energy: -83.524 flat angles C4'-P-C4' energy: -93.583 flat angles P-C4'-P energy: -61.463 tors. eta vs tors. theta energy: -122.141 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1578.584442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.584442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.984442 (E_RNA) where: Base-Base interactions energy: -913.585 where: short stacking energy: -389.572 Base-Backbone interact. energy: -4.847 local terms energy: -422.552923 where: bonds (distance) C4'-P energy: -77.802 bonds (distance) P-C4' energy: -80.196 flat angles C4'-P-C4' energy: -88.115 flat angles P-C4'-P energy: -51.933 tors. eta vs tors. theta energy: -124.507 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1555.436123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.436123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.436123 (E_RNA) where: Base-Base interactions energy: -893.085 where: short stacking energy: -370.495 Base-Backbone interact. energy: -3.576 local terms energy: -415.775678 where: bonds (distance) C4'-P energy: -80.566 bonds (distance) P-C4' energy: -77.679 flat angles C4'-P-C4' energy: -82.249 flat angles P-C4'-P energy: -62.561 tors. eta vs tors. theta energy: -112.721 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1516.048930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.048930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.848930 (E_RNA) where: Base-Base interactions energy: -889.098 where: short stacking energy: -375.688 Base-Backbone interact. energy: -2.128 local terms energy: -383.623489 where: bonds (distance) C4'-P energy: -64.982 bonds (distance) P-C4' energy: -75.470 flat angles C4'-P-C4' energy: -79.338 flat angles P-C4'-P energy: -55.039 tors. eta vs tors. theta energy: -108.795 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1387.298811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.298811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.498811 (E_RNA) where: Base-Base interactions energy: -789.689 where: short stacking energy: -322.836 Base-Backbone interact. energy: -2.403 local terms energy: -350.407308 where: bonds (distance) C4'-P energy: -74.150 bonds (distance) P-C4' energy: -62.243 flat angles C4'-P-C4' energy: -79.244 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -87.363 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1391.537930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.537930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.137930 (E_RNA) where: Base-Base interactions energy: -811.470 where: short stacking energy: -345.495 Base-Backbone interact. energy: -3.124 local terms energy: -337.544025 where: bonds (distance) C4'-P energy: -62.890 bonds (distance) P-C4' energy: -59.491 flat angles C4'-P-C4' energy: -74.743 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -92.386 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1330.034107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.034107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.034107 (E_RNA) where: Base-Base interactions energy: -738.154 where: short stacking energy: -299.692 Base-Backbone interact. energy: -3.397 local terms energy: -345.482781 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -67.224 flat angles C4'-P-C4' energy: -74.899 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -86.600 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1315.707431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.707431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.307431 (E_RNA) where: Base-Base interactions energy: -743.859 where: short stacking energy: -288.845 Base-Backbone interact. energy: -1.751 local terms energy: -330.697543 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -80.242 flat angles C4'-P-C4' energy: -66.694 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -86.494 Dist. restrs. and SS energy: -239.400 (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: 380 Temperature: 1.300000 Total energy: -1265.723819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.723819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.523819 (E_RNA) where: Base-Base interactions energy: -718.372 where: short stacking energy: -284.789 Base-Backbone interact. energy: 0.244 local terms energy: -306.395823 where: bonds (distance) C4'-P energy: -65.948 bonds (distance) P-C4' energy: -65.827 flat angles C4'-P-C4' energy: -67.530 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -73.638 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1283.545372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.545372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.545372 (E_RNA) where: Base-Base interactions energy: -731.730 where: short stacking energy: -300.999 Base-Backbone interact. energy: -0.529 local terms energy: -308.286333 where: bonds (distance) C4'-P energy: -64.924 bonds (distance) P-C4' energy: -62.209 flat angles C4'-P-C4' energy: -64.876 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -75.036 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1638.434868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.434868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.434868 (E_RNA) where: Base-Base interactions energy: -970.490 where: short stacking energy: -419.464 Base-Backbone interact. energy: -1.607 local terms energy: -423.337988 where: bonds (distance) C4'-P energy: -74.711 bonds (distance) P-C4' energy: -78.628 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -53.863 tors. eta vs tors. theta energy: -126.782 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1582.055200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.055200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.055200 (E_RNA) where: Base-Base interactions energy: -918.713 where: short stacking energy: -402.152 Base-Backbone interact. energy: -2.950 local terms energy: -417.391661 where: bonds (distance) C4'-P energy: -88.628 bonds (distance) P-C4' energy: -67.027 flat angles C4'-P-C4' energy: -87.415 flat angles P-C4'-P energy: -54.136 tors. eta vs tors. theta energy: -120.186 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1571.183217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.783217 (E_RNA) where: Base-Base interactions energy: -902.195 where: short stacking energy: -389.271 Base-Backbone interact. energy: -2.307 local terms energy: -427.280605 where: bonds (distance) C4'-P energy: -76.234 bonds (distance) P-C4' energy: -85.258 flat angles C4'-P-C4' energy: -79.681 flat angles P-C4'-P energy: -58.727 tors. eta vs tors. theta energy: -127.381 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1531.445712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.445712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.845712 (E_RNA) where: Base-Base interactions energy: -884.490 where: short stacking energy: -382.586 Base-Backbone interact. energy: -1.415 local terms energy: -407.940053 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -87.174 flat angles C4'-P-C4' energy: -85.513 flat angles P-C4'-P energy: -54.021 tors. eta vs tors. theta energy: -116.159 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1400.694114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.694114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.494114 (E_RNA) where: Base-Base interactions energy: -802.446 where: short stacking energy: -342.769 Base-Backbone interact. energy: -2.829 local terms energy: -354.219347 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -69.951 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -56.337 tors. eta vs tors. theta energy: -94.045 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1396.559160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.559160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.159160 (E_RNA) where: Base-Base interactions energy: -793.698 where: short stacking energy: -331.422 Base-Backbone interact. energy: -3.382 local terms energy: -360.078833 where: bonds (distance) C4'-P energy: -74.906 bonds (distance) P-C4' energy: -70.736 flat angles C4'-P-C4' energy: -70.109 flat angles P-C4'-P energy: -56.059 tors. eta vs tors. theta energy: -88.269 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1338.156242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.356242 (E_RNA) where: Base-Base interactions energy: -767.885 where: short stacking energy: -315.177 Base-Backbone interact. energy: 2.151 local terms energy: -336.621995 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -55.341 flat angles C4'-P-C4' energy: -82.394 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -90.645 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1304.752347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.752347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.152347 (E_RNA) where: Base-Base interactions energy: -750.724 where: short stacking energy: -291.754 Base-Backbone interact. energy: 0.973 local terms energy: -317.401127 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -66.272 flat angles C4'-P-C4' energy: -73.981 flat angles P-C4'-P energy: -47.255 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1258.345152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.345152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.745152 (E_RNA) where: Base-Base interactions energy: -706.791 where: short stacking energy: -292.758 Base-Backbone interact. energy: -1.618 local terms energy: -312.336036 where: bonds (distance) C4'-P energy: -65.975 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -78.411 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1246.568958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.568958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.968958 (E_RNA) where: Base-Base interactions energy: -703.563 where: short stacking energy: -280.035 Base-Backbone interact. energy: 0.587 local terms energy: -305.992512 where: bonds (distance) C4'-P energy: -58.031 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -81.112 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1620.115866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.115866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.915866 (E_RNA) where: Base-Base interactions energy: -931.852 where: short stacking energy: -381.199 Base-Backbone interact. energy: -1.765 local terms energy: -445.299506 where: bonds (distance) C4'-P energy: -81.998 bonds (distance) P-C4' energy: -92.365 flat angles C4'-P-C4' energy: -87.175 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -121.329 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1581.629959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.629959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.429959 (E_RNA) where: Base-Base interactions energy: -930.731 where: short stacking energy: -400.868 Base-Backbone interact. energy: -0.133 local terms energy: -409.566695 where: bonds (distance) C4'-P energy: -74.094 bonds (distance) P-C4' energy: -77.119 flat angles C4'-P-C4' energy: -86.187 flat angles P-C4'-P energy: -55.616 tors. eta vs tors. theta energy: -116.550 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1545.516575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.516575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.116575 (E_RNA) where: Base-Base interactions energy: -910.918 where: short stacking energy: -399.691 Base-Backbone interact. energy: -1.708 local terms energy: -393.490511 where: bonds (distance) C4'-P energy: -60.010 bonds (distance) P-C4' energy: -76.408 flat angles C4'-P-C4' energy: -79.328 flat angles P-C4'-P energy: -57.589 tors. eta vs tors. theta energy: -120.156 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1518.965697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.965697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.965697 (E_RNA) where: Base-Base interactions energy: -883.580 where: short stacking energy: -374.297 Base-Backbone interact. energy: -1.154 local terms energy: -391.231160 where: bonds (distance) C4'-P energy: -59.995 bonds (distance) P-C4' energy: -79.176 flat angles C4'-P-C4' energy: -76.302 flat angles P-C4'-P energy: -61.215 tors. eta vs tors. theta energy: -114.543 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1426.735503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.735503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.535503 (E_RNA) where: Base-Base interactions energy: -809.427 where: short stacking energy: -345.491 Base-Backbone interact. energy: -0.906 local terms energy: -375.202146 where: bonds (distance) C4'-P energy: -66.520 bonds (distance) P-C4' energy: -72.131 flat angles C4'-P-C4' energy: -91.229 flat angles P-C4'-P energy: -46.577 tors. eta vs tors. theta energy: -98.746 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1375.410289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.410289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.210289 (E_RNA) where: Base-Base interactions energy: -789.779 where: short stacking energy: -334.601 Base-Backbone interact. energy: -1.491 local terms energy: -342.940475 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -68.235 flat angles C4'-P-C4' energy: -75.673 flat angles P-C4'-P energy: -57.284 tors. eta vs tors. theta energy: -86.019 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1353.737388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.737388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.937388 (E_RNA) where: Base-Base interactions energy: -773.542 where: short stacking energy: -334.344 Base-Backbone interact. energy: -0.838 local terms energy: -343.558010 where: bonds (distance) C4'-P energy: -67.205 bonds (distance) P-C4' energy: -62.851 flat angles C4'-P-C4' energy: -72.648 flat angles P-C4'-P energy: -44.516 tors. eta vs tors. theta energy: -96.338 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1280.787642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.787642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.587642 (E_RNA) where: Base-Base interactions energy: -706.957 where: short stacking energy: -285.093 Base-Backbone interact. energy: -1.132 local terms energy: -331.498904 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -73.404 flat angles C4'-P-C4' energy: -79.028 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1301.556531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.556531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.956531 (E_RNA) where: Base-Base interactions energy: -745.572 where: short stacking energy: -294.857 Base-Backbone interact. energy: -1.396 local terms energy: -316.988391 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -69.469 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -80.714 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1268.333900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.333900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.933900 (E_RNA) where: Base-Base interactions energy: -734.100 where: short stacking energy: -303.435 Base-Backbone interact. energy: 1.090 local terms energy: -295.923379 where: bonds (distance) C4'-P energy: -60.990 bonds (distance) P-C4' energy: -60.389 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -82.933 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1630.806026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.806026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.806026 (E_RNA) where: Base-Base interactions energy: -967.663 where: short stacking energy: -394.588 Base-Backbone interact. energy: -4.251 local terms energy: -415.892093 where: bonds (distance) C4'-P energy: -69.624 bonds (distance) P-C4' energy: -81.375 flat angles C4'-P-C4' energy: -88.527 flat angles P-C4'-P energy: -52.586 tors. eta vs tors. theta energy: -123.781 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1597.378192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.378192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.178192 (E_RNA) where: Base-Base interactions energy: -943.081 where: short stacking energy: -398.287 Base-Backbone interact. energy: -2.374 local terms energy: -410.722987 where: bonds (distance) C4'-P energy: -69.470 bonds (distance) P-C4' energy: -71.553 flat angles C4'-P-C4' energy: -88.688 flat angles P-C4'-P energy: -59.437 tors. eta vs tors. theta energy: -121.575 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1562.489169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.489169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.689169 (E_RNA) where: Base-Base interactions energy: -900.604 where: short stacking energy: -382.288 Base-Backbone interact. energy: -2.503 local terms energy: -414.581734 where: bonds (distance) C4'-P energy: -76.803 bonds (distance) P-C4' energy: -82.539 flat angles C4'-P-C4' energy: -82.238 flat angles P-C4'-P energy: -62.169 tors. eta vs tors. theta energy: -110.833 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1510.779098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.779098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.579098 (E_RNA) where: Base-Base interactions energy: -885.319 where: short stacking energy: -367.741 Base-Backbone interact. energy: -3.857 local terms energy: -380.403516 where: bonds (distance) C4'-P energy: -68.369 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -79.190 flat angles P-C4'-P energy: -56.726 tors. eta vs tors. theta energy: -114.089 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1407.948471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.948471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.548471 (E_RNA) where: Base-Base interactions energy: -820.155 where: short stacking energy: -326.858 Base-Backbone interact. energy: -0.932 local terms energy: -347.461772 where: bonds (distance) C4'-P energy: -67.623 bonds (distance) P-C4' energy: -67.299 flat angles C4'-P-C4' energy: -75.893 flat angles P-C4'-P energy: -53.475 tors. eta vs tors. theta energy: -83.172 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1352.181260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.181260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.581260 (E_RNA) where: Base-Base interactions energy: -767.883 where: short stacking energy: -329.229 Base-Backbone interact. energy: -2.657 local terms energy: -344.041798 where: bonds (distance) C4'-P energy: -63.626 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -85.404 flat angles P-C4'-P energy: -51.201 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1344.190806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.190806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.390806 (E_RNA) where: Base-Base interactions energy: -786.471 where: short stacking energy: -326.839 Base-Backbone interact. energy: -2.537 local terms energy: -310.382757 where: bonds (distance) C4'-P energy: -60.456 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -75.494 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -94.145 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1265.668654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.668654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.668654 (E_RNA) where: Base-Base interactions energy: -710.171 where: short stacking energy: -292.903 Base-Backbone interact. energy: -1.784 local terms energy: -310.713745 where: bonds (distance) C4'-P energy: -62.158 bonds (distance) P-C4' energy: -70.931 flat angles C4'-P-C4' energy: -56.198 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -78.639 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1277.503460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.503460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.503460 (E_RNA) where: Base-Base interactions energy: -715.353 where: short stacking energy: -293.413 Base-Backbone interact. energy: -1.821 local terms energy: -326.328921 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -76.436 flat angles C4'-P-C4' energy: -74.635 flat angles P-C4'-P energy: -46.642 tors. eta vs tors. theta energy: -77.083 Dist. restrs. and SS energy: -234.000 (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: 383 Temperature: 1.350000 Total energy: -1254.058958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.058958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.658958 (E_RNA) where: Base-Base interactions energy: -702.831 where: short stacking energy: -290.439 Base-Backbone interact. energy: -2.355 local terms energy: -309.472644 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -74.102 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1613.787100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.787100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.987100 (E_RNA) where: Base-Base interactions energy: -945.728 where: short stacking energy: -409.989 Base-Backbone interact. energy: -2.414 local terms energy: -420.845464 where: bonds (distance) C4'-P energy: -76.308 bonds (distance) P-C4' energy: -75.878 flat angles C4'-P-C4' energy: -83.881 flat angles P-C4'-P energy: -63.368 tors. eta vs tors. theta energy: -121.410 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1591.051795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.051795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.851795 (E_RNA) where: Base-Base interactions energy: -932.922 where: short stacking energy: -397.059 Base-Backbone interact. energy: -2.517 local terms energy: -414.412986 where: bonds (distance) C4'-P energy: -76.972 bonds (distance) P-C4' energy: -72.978 flat angles C4'-P-C4' energy: -86.243 flat angles P-C4'-P energy: -61.268 tors. eta vs tors. theta energy: -116.952 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1549.292512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.292512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.092512 (E_RNA) where: Base-Base interactions energy: -901.164 where: short stacking energy: -395.967 Base-Backbone interact. energy: -5.588 local terms energy: -401.341419 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -84.443 flat angles C4'-P-C4' energy: -86.643 flat angles P-C4'-P energy: -56.239 tors. eta vs tors. theta energy: -116.839 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1501.875987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.875987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.875987 (E_RNA) where: Base-Base interactions energy: -884.429 where: short stacking energy: -361.831 Base-Backbone interact. energy: -2.145 local terms energy: -372.301449 where: bonds (distance) C4'-P energy: -71.475 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -85.647 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -97.081 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1395.163084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.163084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.763084 (E_RNA) where: Base-Base interactions energy: -815.139 where: short stacking energy: -346.891 Base-Backbone interact. energy: -2.994 local terms energy: -337.630065 where: bonds (distance) C4'-P energy: -66.732 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -77.620 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -99.325 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1356.759432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.759432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.759432 (E_RNA) where: Base-Base interactions energy: -770.680 where: short stacking energy: -328.203 Base-Backbone interact. energy: -1.973 local terms energy: -341.106191 where: bonds (distance) C4'-P energy: -62.935 bonds (distance) P-C4' energy: -61.682 flat angles C4'-P-C4' energy: -83.792 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1306.434027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.434027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.234027 (E_RNA) where: Base-Base interactions energy: -731.545 where: short stacking energy: -314.540 Base-Backbone interact. energy: 5.417 local terms energy: -339.105910 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -68.328 flat angles C4'-P-C4' energy: -70.304 flat angles P-C4'-P energy: -58.408 tors. eta vs tors. theta energy: -76.058 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1288.350876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.350876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.950876 (E_RNA) where: Base-Base interactions energy: -720.652 where: short stacking energy: -289.659 Base-Backbone interact. energy: -2.544 local terms energy: -325.755140 where: bonds (distance) C4'-P energy: -69.527 bonds (distance) P-C4' energy: -60.036 flat angles C4'-P-C4' energy: -75.659 flat angles P-C4'-P energy: -51.529 tors. eta vs tors. theta energy: -69.005 Dist. restrs. and SS energy: -239.400 (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: 384 Temperature: 1.300000 Total energy: -1276.071045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.071045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.071045 (E_RNA) where: Base-Base interactions energy: -701.733 where: short stacking energy: -281.817 Base-Backbone interact. energy: 1.234 local terms energy: -332.572489 where: bonds (distance) C4'-P energy: -73.681 bonds (distance) P-C4' energy: -77.832 flat angles C4'-P-C4' energy: -57.031 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -75.994 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1255.990677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.590677 (E_RNA) where: Base-Base interactions energy: -712.252 where: short stacking energy: -287.000 Base-Backbone interact. energy: 0.659 local terms energy: -304.997665 where: bonds (distance) C4'-P energy: -55.327 bonds (distance) P-C4' energy: -64.202 flat angles C4'-P-C4' energy: -68.394 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -70.778 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1616.163932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.163932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.563932 (E_RNA) where: Base-Base interactions energy: -949.247 where: short stacking energy: -397.909 Base-Backbone interact. energy: -2.729 local terms energy: -426.587255 where: bonds (distance) C4'-P energy: -65.696 bonds (distance) P-C4' energy: -78.063 flat angles C4'-P-C4' energy: -94.444 flat angles P-C4'-P energy: -63.362 tors. eta vs tors. theta energy: -125.023 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1563.208465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.208465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.808465 (E_RNA) where: Base-Base interactions energy: -896.693 where: short stacking energy: -382.348 Base-Backbone interact. energy: -3.247 local terms energy: -423.868272 where: bonds (distance) C4'-P energy: -87.668 bonds (distance) P-C4' energy: -79.557 flat angles C4'-P-C4' energy: -90.446 flat angles P-C4'-P energy: -60.579 tors. eta vs tors. theta energy: -105.618 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1570.412555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.412555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.812555 (E_RNA) where: Base-Base interactions energy: -927.768 where: short stacking energy: -397.266 Base-Backbone interact. energy: -1.705 local terms energy: -403.339647 where: bonds (distance) C4'-P energy: -75.553 bonds (distance) P-C4' energy: -71.962 flat angles C4'-P-C4' energy: -86.956 flat angles P-C4'-P energy: -53.127 tors. eta vs tors. theta energy: -115.742 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1512.093119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.093119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.293119 (E_RNA) where: Base-Base interactions energy: -857.613 where: short stacking energy: -352.279 Base-Backbone interact. energy: -4.939 local terms energy: -404.741273 where: bonds (distance) C4'-P energy: -77.677 bonds (distance) P-C4' energy: -78.646 flat angles C4'-P-C4' energy: -78.399 flat angles P-C4'-P energy: -63.397 tors. eta vs tors. theta energy: -106.622 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1387.520659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.520659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.520659 (E_RNA) where: Base-Base interactions energy: -799.171 where: short stacking energy: -329.234 Base-Backbone interact. energy: -3.075 local terms energy: -342.274051 where: bonds (distance) C4'-P energy: -70.459 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -72.981 flat angles P-C4'-P energy: -55.522 tors. eta vs tors. theta energy: -87.699 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1406.313191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.313191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.313191 (E_RNA) where: Base-Base interactions energy: -805.893 where: short stacking energy: -337.774 Base-Backbone interact. energy: -2.003 local terms energy: -355.417183 where: bonds (distance) C4'-P energy: -62.865 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -76.163 flat angles P-C4'-P energy: -53.457 tors. eta vs tors. theta energy: -98.683 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1360.215969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.215969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.415969 (E_RNA) where: Base-Base interactions energy: -774.044 where: short stacking energy: -329.854 Base-Backbone interact. energy: -0.470 local terms energy: -349.902009 where: bonds (distance) C4'-P energy: -68.527 bonds (distance) P-C4' energy: -71.037 flat angles C4'-P-C4' energy: -76.046 flat angles P-C4'-P energy: -49.005 tors. eta vs tors. theta energy: -85.287 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1292.683911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.683911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.083911 (E_RNA) where: Base-Base interactions energy: -724.387 where: short stacking energy: -282.620 Base-Backbone interact. energy: 0.272 local terms energy: -330.968538 where: bonds (distance) C4'-P energy: -64.382 bonds (distance) P-C4' energy: -71.410 flat angles C4'-P-C4' energy: -73.920 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -75.296 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1285.927903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.927903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.527903 (E_RNA) where: Base-Base interactions energy: -733.854 where: short stacking energy: -291.429 Base-Backbone interact. energy: -1.120 local terms energy: -311.554304 where: bonds (distance) C4'-P energy: -66.574 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -46.704 tors. eta vs tors. theta energy: -83.046 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1266.504256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.504256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.904256 (E_RNA) where: Base-Base interactions energy: -717.720 where: short stacking energy: -310.928 Base-Backbone interact. energy: -1.708 local terms energy: -309.476709 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -70.898 flat angles C4'-P-C4' energy: -60.292 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -87.191 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1632.211160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.211160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.211160 (E_RNA) where: Base-Base interactions energy: -947.827 where: short stacking energy: -408.156 Base-Backbone interact. energy: -4.748 local terms energy: -436.636954 where: bonds (distance) C4'-P energy: -82.721 bonds (distance) P-C4' energy: -79.612 flat angles C4'-P-C4' energy: -81.548 flat angles P-C4'-P energy: -65.641 tors. eta vs tors. theta energy: -127.114 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1568.613801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.613801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.213801 (E_RNA) where: Base-Base interactions energy: -921.139 where: short stacking energy: -394.259 Base-Backbone interact. energy: -0.368 local terms energy: -407.707754 where: bonds (distance) C4'-P energy: -73.786 bonds (distance) P-C4' energy: -80.169 flat angles C4'-P-C4' energy: -85.400 flat angles P-C4'-P energy: -58.354 tors. eta vs tors. theta energy: -109.999 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1541.992942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.992942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.792942 (E_RNA) where: Base-Base interactions energy: -884.825 where: short stacking energy: -382.855 Base-Backbone interact. energy: -3.188 local terms energy: -412.780318 where: bonds (distance) C4'-P energy: -75.530 bonds (distance) P-C4' energy: -78.576 flat angles C4'-P-C4' energy: -83.980 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -116.946 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1485.270609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.270609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.270609 (E_RNA) where: Base-Base interactions energy: -865.600 where: short stacking energy: -358.803 Base-Backbone interact. energy: 0.964 local terms energy: -377.634674 where: bonds (distance) C4'-P energy: -67.803 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -88.171 flat angles P-C4'-P energy: -59.119 tors. eta vs tors. theta energy: -105.160 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1406.545492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.545492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.345492 (E_RNA) where: Base-Base interactions energy: -808.865 where: short stacking energy: -327.726 Base-Backbone interact. energy: 0.018 local terms energy: -356.498084 where: bonds (distance) C4'-P energy: -69.276 bonds (distance) P-C4' energy: -78.026 flat angles C4'-P-C4' energy: -68.830 flat angles P-C4'-P energy: -52.560 tors. eta vs tors. theta energy: -87.806 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1376.041404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.041404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.841404 (E_RNA) where: Base-Base interactions energy: -785.878 where: short stacking energy: -331.413 Base-Backbone interact. energy: -2.802 local terms energy: -346.161202 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -73.831 flat angles P-C4'-P energy: -57.775 tors. eta vs tors. theta energy: -93.530 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1339.541948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.541948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.141948 (E_RNA) where: Base-Base interactions energy: -757.807 where: short stacking energy: -312.321 Base-Backbone interact. energy: -2.312 local terms energy: -340.023400 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -74.926 flat angles C4'-P-C4' energy: -74.561 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -90.013 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1304.184174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.184174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.984174 (E_RNA) where: Base-Base interactions energy: -721.532 where: short stacking energy: -309.716 Base-Backbone interact. energy: -1.878 local terms energy: -339.574741 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -74.015 flat angles C4'-P-C4' energy: -67.920 flat angles P-C4'-P energy: -62.872 tors. eta vs tors. theta energy: -79.533 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1303.001260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.001260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.201260 (E_RNA) where: Base-Base interactions energy: -744.730 where: short stacking energy: -313.786 Base-Backbone interact. energy: -3.161 local terms energy: -319.310482 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -74.075 flat angles P-C4'-P energy: -51.659 tors. eta vs tors. theta energy: -80.110 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1248.270775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.270775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.870775 (E_RNA) where: Base-Base interactions energy: -721.761 where: short stacking energy: -294.788 Base-Backbone interact. energy: -1.883 local terms energy: -285.227492 where: bonds (distance) C4'-P energy: -57.855 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -64.484 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1628.263387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.263387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.063387 (E_RNA) where: Base-Base interactions energy: -963.361 where: short stacking energy: -405.042 Base-Backbone interact. energy: -2.188 local terms energy: -421.514354 where: bonds (distance) C4'-P energy: -81.287 bonds (distance) P-C4' energy: -69.161 flat angles C4'-P-C4' energy: -87.740 flat angles P-C4'-P energy: -61.071 tors. eta vs tors. theta energy: -122.255 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1568.066088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.066088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.866088 (E_RNA) where: Base-Base interactions energy: -921.267 where: short stacking energy: -385.899 Base-Backbone interact. energy: -2.993 local terms energy: -402.606225 where: bonds (distance) C4'-P energy: -64.381 bonds (distance) P-C4' energy: -78.562 flat angles C4'-P-C4' energy: -84.656 flat angles P-C4'-P energy: -62.865 tors. eta vs tors. theta energy: -112.143 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1554.498431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.498431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.498431 (E_RNA) where: Base-Base interactions energy: -896.929 where: short stacking energy: -393.442 Base-Backbone interact. energy: -1.763 local terms energy: -412.806642 where: bonds (distance) C4'-P energy: -78.306 bonds (distance) P-C4' energy: -75.387 flat angles C4'-P-C4' energy: -85.810 flat angles P-C4'-P energy: -55.932 tors. eta vs tors. theta energy: -117.372 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1525.505876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.505876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.505876 (E_RNA) where: Base-Base interactions energy: -889.536 where: short stacking energy: -375.549 Base-Backbone interact. energy: -1.306 local terms energy: -391.664747 where: bonds (distance) C4'-P energy: -74.601 bonds (distance) P-C4' energy: -70.042 flat angles C4'-P-C4' energy: -79.322 flat angles P-C4'-P energy: -55.921 tors. eta vs tors. theta energy: -111.779 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1435.274675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.274675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.074675 (E_RNA) where: Base-Base interactions energy: -814.944 where: short stacking energy: -354.126 Base-Backbone interact. energy: -1.654 local terms energy: -377.476397 where: bonds (distance) C4'-P energy: -68.257 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -80.537 flat angles P-C4'-P energy: -54.096 tors. eta vs tors. theta energy: -102.388 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1348.624795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.624795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.224795 (E_RNA) where: Base-Base interactions energy: -765.130 where: short stacking energy: -310.755 Base-Backbone interact. energy: 0.530 local terms energy: -344.624846 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -77.299 flat angles C4'-P-C4' energy: -72.525 flat angles P-C4'-P energy: -61.296 tors. eta vs tors. theta energy: -84.446 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1332.653650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.653650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.053650 (E_RNA) where: Base-Base interactions energy: -734.971 where: short stacking energy: -313.296 Base-Backbone interact. energy: -1.445 local terms energy: -358.637311 where: bonds (distance) C4'-P energy: -72.556 bonds (distance) P-C4' energy: -78.254 flat angles C4'-P-C4' energy: -78.574 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -87.861 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1300.017121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.017121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.417121 (E_RNA) where: Base-Base interactions energy: -715.145 where: short stacking energy: -303.068 Base-Backbone interact. energy: 0.485 local terms energy: -347.757014 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -73.236 flat angles C4'-P-C4' energy: -77.659 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -87.262 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1253.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.756460 (E_RNA) where: Base-Base interactions energy: -719.845 where: short stacking energy: -275.948 Base-Backbone interact. energy: 0.676 local terms energy: -289.587518 where: bonds (distance) C4'-P energy: -58.509 bonds (distance) P-C4' energy: -69.298 flat angles C4'-P-C4' energy: -66.585 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -70.643 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1271.382722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.382722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.582722 (E_RNA) where: Base-Base interactions energy: -715.105 where: short stacking energy: -281.875 Base-Backbone interact. energy: -0.797 local terms energy: -310.680135 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -54.657 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -84.233 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1629.774167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.774167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.574167 (E_RNA) where: Base-Base interactions energy: -947.290 where: short stacking energy: -414.970 Base-Backbone interact. energy: -3.715 local terms energy: -437.569510 where: bonds (distance) C4'-P energy: -79.144 bonds (distance) P-C4' energy: -83.895 flat angles C4'-P-C4' energy: -90.385 flat angles P-C4'-P energy: -67.142 tors. eta vs tors. theta energy: -117.002 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1574.873359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.873359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.873359 (E_RNA) where: Base-Base interactions energy: -916.110 where: short stacking energy: -389.521 Base-Backbone interact. energy: -6.077 local terms energy: -409.686259 where: bonds (distance) C4'-P energy: -72.234 bonds (distance) P-C4' energy: -79.214 flat angles C4'-P-C4' energy: -81.195 flat angles P-C4'-P energy: -59.354 tors. eta vs tors. theta energy: -117.688 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1549.524331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.524331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.924331 (E_RNA) where: Base-Base interactions energy: -911.374 where: short stacking energy: -373.587 Base-Backbone interact. energy: -3.909 local terms energy: -396.640757 where: bonds (distance) C4'-P energy: -77.810 bonds (distance) P-C4' energy: -72.307 flat angles C4'-P-C4' energy: -74.323 flat angles P-C4'-P energy: -63.282 tors. eta vs tors. theta energy: -108.919 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1474.075726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.075726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.875726 (E_RNA) where: Base-Base interactions energy: -856.258 where: short stacking energy: -358.342 Base-Backbone interact. energy: -2.532 local terms energy: -374.085742 where: bonds (distance) C4'-P energy: -61.462 bonds (distance) P-C4' energy: -71.457 flat angles C4'-P-C4' energy: -81.151 flat angles P-C4'-P energy: -59.528 tors. eta vs tors. theta energy: -100.487 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1411.010279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.010279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.210279 (E_RNA) where: Base-Base interactions energy: -789.836 where: short stacking energy: -344.924 Base-Backbone interact. energy: -1.689 local terms energy: -383.685258 where: bonds (distance) C4'-P energy: -67.003 bonds (distance) P-C4' energy: -75.251 flat angles C4'-P-C4' energy: -80.506 flat angles P-C4'-P energy: -57.225 tors. eta vs tors. theta energy: -103.701 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1354.114464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.114464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.114464 (E_RNA) where: Base-Base interactions energy: -758.206 where: short stacking energy: -303.920 Base-Backbone interact. energy: -2.020 local terms energy: -350.888049 where: bonds (distance) C4'-P energy: -68.683 bonds (distance) P-C4' energy: -72.654 flat angles C4'-P-C4' energy: -75.104 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -82.994 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1338.576820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.576820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.976820 (E_RNA) where: Base-Base interactions energy: -764.981 where: short stacking energy: -333.652 Base-Backbone interact. energy: 1.880 local terms energy: -337.876373 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -71.156 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -88.397 Dist. restrs. and SS energy: -237.600 (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: 388 Temperature: 1.250000 Total energy: -1321.732119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.732119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.532119 (E_RNA) where: Base-Base interactions energy: -742.633 where: short stacking energy: -318.420 Base-Backbone interact. energy: -1.209 local terms energy: -336.689873 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -64.963 flat angles C4'-P-C4' energy: -73.960 flat angles P-C4'-P energy: -45.302 tors. eta vs tors. theta energy: -85.141 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1283.769979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.769979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.569979 (E_RNA) where: Base-Base interactions energy: -718.101 where: short stacking energy: -306.683 Base-Backbone interact. energy: -2.370 local terms energy: -322.098637 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -78.251 flat angles P-C4'-P energy: -47.696 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1258.745593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.745593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.345593 (E_RNA) where: Base-Base interactions energy: -713.506 where: short stacking energy: -293.358 Base-Backbone interact. energy: -0.903 local terms energy: -304.936417 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -70.745 flat angles C4'-P-C4' energy: -77.299 flat angles P-C4'-P energy: -41.730 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1648.079732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.079732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.879732 (E_RNA) where: Base-Base interactions energy: -953.338 where: short stacking energy: -398.237 Base-Backbone interact. energy: -3.167 local terms energy: -450.373923 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -88.167 flat angles C4'-P-C4' energy: -91.596 flat angles P-C4'-P energy: -65.349 tors. eta vs tors. theta energy: -121.821 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1577.096489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.096489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.896489 (E_RNA) where: Base-Base interactions energy: -929.331 where: short stacking energy: -409.769 Base-Backbone interact. energy: 0.023 local terms energy: -406.588060 where: bonds (distance) C4'-P energy: -75.108 bonds (distance) P-C4' energy: -72.480 flat angles C4'-P-C4' energy: -85.338 flat angles P-C4'-P energy: -53.138 tors. eta vs tors. theta energy: -120.524 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1516.794872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.794872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.994872 (E_RNA) where: Base-Base interactions energy: -874.048 where: short stacking energy: -362.518 Base-Backbone interact. energy: -4.916 local terms energy: -402.031368 where: bonds (distance) C4'-P energy: -76.562 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -83.108 flat angles P-C4'-P energy: -56.491 tors. eta vs tors. theta energy: -113.926 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1484.724883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.724883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.324883 (E_RNA) where: Base-Base interactions energy: -850.075 where: short stacking energy: -363.369 Base-Backbone interact. energy: -2.148 local terms energy: -393.102105 where: bonds (distance) C4'-P energy: -67.241 bonds (distance) P-C4' energy: -74.212 flat angles C4'-P-C4' energy: -84.341 flat angles P-C4'-P energy: -58.776 tors. eta vs tors. theta energy: -108.532 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1383.049407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.049407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.049407 (E_RNA) where: Base-Base interactions energy: -790.085 where: short stacking energy: -338.495 Base-Backbone interact. energy: -2.601 local terms energy: -347.363346 where: bonds (distance) C4'-P energy: -64.762 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -73.805 flat angles P-C4'-P energy: -48.508 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1405.347062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.347062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.547062 (E_RNA) where: Base-Base interactions energy: -812.577 where: short stacking energy: -352.810 Base-Backbone interact. energy: 0.259 local terms energy: -348.229093 where: bonds (distance) C4'-P energy: -62.087 bonds (distance) P-C4' energy: -61.587 flat angles C4'-P-C4' energy: -79.469 flat angles P-C4'-P energy: -46.219 tors. eta vs tors. theta energy: -98.867 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1326.462860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.462860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.062860 (E_RNA) where: Base-Base interactions energy: -724.694 where: short stacking energy: -297.840 Base-Backbone interact. energy: -1.216 local terms energy: -361.152813 where: bonds (distance) C4'-P energy: -67.790 bonds (distance) P-C4' energy: -81.181 flat angles C4'-P-C4' energy: -73.671 flat angles P-C4'-P energy: -53.876 tors. eta vs tors. theta energy: -84.635 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1322.202098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.202098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.202098 (E_RNA) where: Base-Base interactions energy: -753.307 where: short stacking energy: -324.636 Base-Backbone interact. energy: 5.057 local terms energy: -330.951712 where: bonds (distance) C4'-P energy: -63.904 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -79.990 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -76.465 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1288.361564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.361564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.761564 (E_RNA) where: Base-Base interactions energy: -722.288 where: short stacking energy: -299.430 Base-Backbone interact. energy: 0.240 local terms energy: -328.713804 where: bonds (distance) C4'-P energy: -71.381 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -77.688 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1267.359621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.359621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.559621 (E_RNA) where: Base-Base interactions energy: -701.307 where: short stacking energy: -294.758 Base-Backbone interact. energy: -1.611 local terms energy: -328.641152 where: bonds (distance) C4'-P energy: -58.681 bonds (distance) P-C4' energy: -81.681 flat angles C4'-P-C4' energy: -71.966 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1621.241478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.241478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.441478 (E_RNA) where: Base-Base interactions energy: -965.138 where: short stacking energy: -398.182 Base-Backbone interact. energy: -3.609 local terms energy: -407.694242 where: bonds (distance) C4'-P energy: -67.541 bonds (distance) P-C4' energy: -73.616 flat angles C4'-P-C4' energy: -86.453 flat angles P-C4'-P energy: -60.479 tors. eta vs tors. theta energy: -119.605 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1583.198018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.198018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.998018 (E_RNA) where: Base-Base interactions energy: -915.293 where: short stacking energy: -397.910 Base-Backbone interact. energy: -4.325 local terms energy: -422.380395 where: bonds (distance) C4'-P energy: -79.992 bonds (distance) P-C4' energy: -70.351 flat angles C4'-P-C4' energy: -90.816 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -114.580 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1556.601040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.601040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.401040 (E_RNA) where: Base-Base interactions energy: -931.496 where: short stacking energy: -366.576 Base-Backbone interact. energy: -2.170 local terms energy: -381.734930 where: bonds (distance) C4'-P energy: -77.334 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -88.890 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -105.384 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1492.070457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.070457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.870457 (E_RNA) where: Base-Base interactions energy: -851.887 where: short stacking energy: -354.861 Base-Backbone interact. energy: -2.875 local terms energy: -396.108178 where: bonds (distance) C4'-P energy: -71.811 bonds (distance) P-C4' energy: -78.346 flat angles C4'-P-C4' energy: -87.482 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -113.253 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1415.115556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.115556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.715556 (E_RNA) where: Base-Base interactions energy: -791.419 where: short stacking energy: -334.837 Base-Backbone interact. energy: -1.887 local terms energy: -382.409043 where: bonds (distance) C4'-P energy: -75.923 bonds (distance) P-C4' energy: -75.561 flat angles C4'-P-C4' energy: -77.566 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -97.534 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1374.838651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.838651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.838651 (E_RNA) where: Base-Base interactions energy: -778.002 where: short stacking energy: -337.538 Base-Backbone interact. energy: -1.263 local terms energy: -361.573650 where: bonds (distance) C4'-P energy: -66.356 bonds (distance) P-C4' energy: -76.057 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -49.685 tors. eta vs tors. theta energy: -95.566 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1341.055065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.055065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.655065 (E_RNA) where: Base-Base interactions energy: -771.879 where: short stacking energy: -326.088 Base-Backbone interact. energy: 1.083 local terms energy: -339.859451 where: bonds (distance) C4'-P energy: -63.018 bonds (distance) P-C4' energy: -63.596 flat angles C4'-P-C4' energy: -73.188 flat angles P-C4'-P energy: -54.383 tors. eta vs tors. theta energy: -85.675 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1313.182165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.182165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.982165 (E_RNA) where: Base-Base interactions energy: -733.717 where: short stacking energy: -308.577 Base-Backbone interact. energy: -0.960 local terms energy: -337.304918 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -65.995 flat angles C4'-P-C4' energy: -72.547 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -87.089 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1289.973537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.973537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.373537 (E_RNA) where: Base-Base interactions energy: -733.045 where: short stacking energy: -295.074 Base-Backbone interact. energy: -0.650 local terms energy: -318.678489 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -71.808 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -48.169 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1256.471192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.471192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.871192 (E_RNA) where: Base-Base interactions energy: -721.626 where: short stacking energy: -286.312 Base-Backbone interact. energy: -1.773 local terms energy: -295.472601 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -52.405 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1616.088748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.088748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.888748 (E_RNA) where: Base-Base interactions energy: -945.922 where: short stacking energy: -404.943 Base-Backbone interact. energy: -1.103 local terms energy: -427.863961 where: bonds (distance) C4'-P energy: -84.397 bonds (distance) P-C4' energy: -71.835 flat angles C4'-P-C4' energy: -74.512 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -127.523 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1594.750666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.750666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.950666 (E_RNA) where: Base-Base interactions energy: -941.667 where: short stacking energy: -416.704 Base-Backbone interact. energy: -2.813 local terms energy: -405.471263 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -78.943 flat angles C4'-P-C4' energy: -81.353 flat angles P-C4'-P energy: -55.205 tors. eta vs tors. theta energy: -119.944 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1521.680449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.680449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.280449 (E_RNA) where: Base-Base interactions energy: -888.258 where: short stacking energy: -351.278 Base-Backbone interact. energy: -2.618 local terms energy: -391.403819 where: bonds (distance) C4'-P energy: -71.993 bonds (distance) P-C4' energy: -72.648 flat angles C4'-P-C4' energy: -88.707 flat angles P-C4'-P energy: -54.812 tors. eta vs tors. theta energy: -103.243 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1502.685821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.685821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.485821 (E_RNA) where: Base-Base interactions energy: -894.163 where: short stacking energy: -369.070 Base-Backbone interact. energy: -2.731 local terms energy: -364.591774 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -71.296 flat angles C4'-P-C4' energy: -84.008 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -102.333 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1395.844620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.844620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.844620 (E_RNA) where: Base-Base interactions energy: -795.363 where: short stacking energy: -332.699 Base-Backbone interact. energy: -3.717 local terms energy: -353.765074 where: bonds (distance) C4'-P energy: -81.486 bonds (distance) P-C4' energy: -69.539 flat angles C4'-P-C4' energy: -67.965 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -89.846 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1365.014284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.014284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.814284 (E_RNA) where: Base-Base interactions energy: -778.024 where: short stacking energy: -325.200 Base-Backbone interact. energy: -0.776 local terms energy: -345.013843 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -78.094 flat angles P-C4'-P energy: -47.220 tors. eta vs tors. theta energy: -72.860 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1308.751331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.751331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.551331 (E_RNA) where: Base-Base interactions energy: -747.947 where: short stacking energy: -311.638 Base-Backbone interact. energy: -3.017 local terms energy: -316.587232 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -74.493 flat angles P-C4'-P energy: -52.499 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1322.804290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.804290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.204290 (E_RNA) where: Base-Base interactions energy: -753.411 where: short stacking energy: -317.187 Base-Backbone interact. energy: -0.785 local terms energy: -331.008070 where: bonds (distance) C4'-P energy: -60.511 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -75.321 flat angles P-C4'-P energy: -56.614 tors. eta vs tors. theta energy: -77.317 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1261.374584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.374584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.374584 (E_RNA) where: Base-Base interactions energy: -698.021 where: short stacking energy: -284.913 Base-Backbone interact. energy: -5.088 local terms energy: -324.265984 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -74.495 flat angles P-C4'-P energy: -45.284 tors. eta vs tors. theta energy: -75.607 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1248.386341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.386341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.986341 (E_RNA) where: Base-Base interactions energy: -711.108 where: short stacking energy: -281.516 Base-Backbone interact. energy: -1.448 local terms energy: -296.430607 where: bonds (distance) C4'-P energy: -47.330 bonds (distance) P-C4' energy: -80.838 flat angles C4'-P-C4' energy: -69.112 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -74.881 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1616.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.315978 (E_RNA) where: Base-Base interactions energy: -941.933 where: short stacking energy: -403.458 Base-Backbone interact. energy: -0.848 local terms energy: -428.534731 where: bonds (distance) C4'-P energy: -75.208 bonds (distance) P-C4' energy: -82.006 flat angles C4'-P-C4' energy: -85.336 flat angles P-C4'-P energy: -62.400 tors. eta vs tors. theta energy: -123.586 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1589.727326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.727326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.927326 (E_RNA) where: Base-Base interactions energy: -941.632 where: short stacking energy: -410.769 Base-Backbone interact. energy: -3.111 local terms energy: -400.184226 where: bonds (distance) C4'-P energy: -71.462 bonds (distance) P-C4' energy: -75.060 flat angles C4'-P-C4' energy: -85.805 flat angles P-C4'-P energy: -52.374 tors. eta vs tors. theta energy: -115.484 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1581.330616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.330616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.930616 (E_RNA) where: Base-Base interactions energy: -927.434 where: short stacking energy: -396.200 Base-Backbone interact. energy: 0.633 local terms energy: -415.130026 where: bonds (distance) C4'-P energy: -84.071 bonds (distance) P-C4' energy: -66.190 flat angles C4'-P-C4' energy: -87.066 flat angles P-C4'-P energy: -56.338 tors. eta vs tors. theta energy: -121.466 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1501.058519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.058519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.658519 (E_RNA) where: Base-Base interactions energy: -876.169 where: short stacking energy: -362.764 Base-Backbone interact. energy: -2.938 local terms energy: -382.551442 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -70.079 flat angles C4'-P-C4' energy: -81.874 flat angles P-C4'-P energy: -62.797 tors. eta vs tors. theta energy: -109.016 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1469.185645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.185645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.185645 (E_RNA) where: Base-Base interactions energy: -852.839 where: short stacking energy: -371.138 Base-Backbone interact. energy: -0.936 local terms energy: -372.410217 where: bonds (distance) C4'-P energy: -67.489 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -83.135 flat angles P-C4'-P energy: -56.800 tors. eta vs tors. theta energy: -108.180 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1385.592217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.592217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.392217 (E_RNA) where: Base-Base interactions energy: -795.884 where: short stacking energy: -322.882 Base-Backbone interact. energy: 0.090 local terms energy: -348.597492 where: bonds (distance) C4'-P energy: -58.109 bonds (distance) P-C4' energy: -76.602 flat angles C4'-P-C4' energy: -81.441 flat angles P-C4'-P energy: -48.424 tors. eta vs tors. theta energy: -84.023 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1332.503479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.503479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.103479 (E_RNA) where: Base-Base interactions energy: -737.675 where: short stacking energy: -313.764 Base-Backbone interact. energy: -1.687 local terms energy: -353.741099 where: bonds (distance) C4'-P energy: -72.701 bonds (distance) P-C4' energy: -70.971 flat angles C4'-P-C4' energy: -74.208 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -82.220 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1296.921376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.921376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.921376 (E_RNA) where: Base-Base interactions energy: -729.956 where: short stacking energy: -294.478 Base-Backbone interact. energy: -1.825 local terms energy: -322.140102 where: bonds (distance) C4'-P energy: -68.396 bonds (distance) P-C4' energy: -68.092 flat angles C4'-P-C4' energy: -71.594 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -77.038 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1259.687450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.687450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.687450 (E_RNA) where: Base-Base interactions energy: -718.112 where: short stacking energy: -311.022 Base-Backbone interact. energy: -1.076 local terms energy: -306.500325 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -72.090 flat angles P-C4'-P energy: -50.820 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1253.783805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.783805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.983805 (E_RNA) where: Base-Base interactions energy: -719.306 where: short stacking energy: -290.783 Base-Backbone interact. energy: -3.683 local terms energy: -294.995003 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -64.830 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -80.458 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1609.828288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.828288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.828288 (E_RNA) where: Base-Base interactions energy: -933.823 where: short stacking energy: -412.892 Base-Backbone interact. energy: -1.202 local terms energy: -431.803193 where: bonds (distance) C4'-P energy: -78.235 bonds (distance) P-C4' energy: -82.879 flat angles C4'-P-C4' energy: -87.558 flat angles P-C4'-P energy: -63.047 tors. eta vs tors. theta energy: -120.085 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1574.121743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.121743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.921743 (E_RNA) where: Base-Base interactions energy: -927.969 where: short stacking energy: -391.366 Base-Backbone interact. energy: -1.553 local terms energy: -403.399919 where: bonds (distance) C4'-P energy: -72.678 bonds (distance) P-C4' energy: -74.149 flat angles C4'-P-C4' energy: -69.550 flat angles P-C4'-P energy: -64.075 tors. eta vs tors. theta energy: -122.948 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1528.487210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.487210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.687210 (E_RNA) where: Base-Base interactions energy: -881.851 where: short stacking energy: -369.029 Base-Backbone interact. energy: -0.762 local terms energy: -401.073797 where: bonds (distance) C4'-P energy: -70.985 bonds (distance) P-C4' energy: -82.678 flat angles C4'-P-C4' energy: -78.965 flat angles P-C4'-P energy: -59.845 tors. eta vs tors. theta energy: -108.601 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1521.736021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.736021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.736021 (E_RNA) where: Base-Base interactions energy: -883.528 where: short stacking energy: -370.234 Base-Backbone interact. energy: -3.799 local terms energy: -391.409327 where: bonds (distance) C4'-P energy: -78.053 bonds (distance) P-C4' energy: -79.593 flat angles C4'-P-C4' energy: -80.209 flat angles P-C4'-P energy: -49.058 tors. eta vs tors. theta energy: -104.495 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1456.123880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.123880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.123880 (E_RNA) where: Base-Base interactions energy: -832.842 where: short stacking energy: -339.785 Base-Backbone interact. energy: -1.737 local terms energy: -378.544545 where: bonds (distance) C4'-P energy: -76.186 bonds (distance) P-C4' energy: -62.507 flat angles C4'-P-C4' energy: -83.873 flat angles P-C4'-P energy: -62.498 tors. eta vs tors. theta energy: -93.480 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1335.590963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.590963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.990963 (E_RNA) where: Base-Base interactions energy: -758.114 where: short stacking energy: -318.344 Base-Backbone interact. energy: 1.234 local terms energy: -341.110876 where: bonds (distance) C4'-P energy: -64.780 bonds (distance) P-C4' energy: -64.373 flat angles C4'-P-C4' energy: -74.967 flat angles P-C4'-P energy: -52.637 tors. eta vs tors. theta energy: -84.353 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1359.575619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.575619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.975619 (E_RNA) where: Base-Base interactions energy: -789.288 where: short stacking energy: -325.921 Base-Backbone interact. energy: -2.735 local terms energy: -329.952569 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -65.815 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -94.371 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1280.067722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.067722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.067722 (E_RNA) where: Base-Base interactions energy: -709.728 where: short stacking energy: -294.609 Base-Backbone interact. energy: -2.257 local terms energy: -325.082811 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -66.484 flat angles C4'-P-C4' energy: -66.575 flat angles P-C4'-P energy: -46.712 tors. eta vs tors. theta energy: -85.082 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1271.015739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.015739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.215739 (E_RNA) where: Base-Base interactions energy: -709.688 where: short stacking energy: -284.433 Base-Backbone interact. energy: -1.345 local terms energy: -324.183003 where: bonds (distance) C4'-P energy: -69.292 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -80.220 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -75.364 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1282.823643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.823643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.823643 (E_RNA) where: Base-Base interactions energy: -747.479 where: short stacking energy: -304.251 Base-Backbone interact. energy: -2.560 local terms energy: -298.783946 where: bonds (distance) C4'-P energy: -63.303 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -58.105 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -76.647 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1606.308798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.308798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.308798 (E_RNA) where: Base-Base interactions energy: -930.586 where: short stacking energy: -406.331 Base-Backbone interact. energy: -1.777 local terms energy: -430.945573 where: bonds (distance) C4'-P energy: -80.913 bonds (distance) P-C4' energy: -81.739 flat angles C4'-P-C4' energy: -93.215 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -120.802 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1582.664763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.664763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.464763 (E_RNA) where: Base-Base interactions energy: -915.933 where: short stacking energy: -409.549 Base-Backbone interact. energy: -1.324 local terms energy: -424.207926 where: bonds (distance) C4'-P energy: -74.294 bonds (distance) P-C4' energy: -78.127 flat angles C4'-P-C4' energy: -83.152 flat angles P-C4'-P energy: -63.930 tors. eta vs tors. theta energy: -124.705 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1561.414848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.414848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.414848 (E_RNA) where: Base-Base interactions energy: -889.675 where: short stacking energy: -366.048 Base-Backbone interact. energy: -4.973 local terms energy: -423.767516 where: bonds (distance) C4'-P energy: -87.866 bonds (distance) P-C4' energy: -71.243 flat angles C4'-P-C4' energy: -81.685 flat angles P-C4'-P energy: -67.841 tors. eta vs tors. theta energy: -115.133 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1509.617944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.617944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.417944 (E_RNA) where: Base-Base interactions energy: -867.546 where: short stacking energy: -368.299 Base-Backbone interact. energy: -2.238 local terms energy: -398.634542 where: bonds (distance) C4'-P energy: -75.905 bonds (distance) P-C4' energy: -81.896 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -107.057 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1468.930954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.930954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.730954 (E_RNA) where: Base-Base interactions energy: -823.111 where: short stacking energy: -343.680 Base-Backbone interact. energy: -3.785 local terms energy: -400.834722 where: bonds (distance) C4'-P energy: -72.962 bonds (distance) P-C4' energy: -76.923 flat angles C4'-P-C4' energy: -76.136 flat angles P-C4'-P energy: -65.160 tors. eta vs tors. theta energy: -109.653 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1348.606244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.606244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.606244 (E_RNA) where: Base-Base interactions energy: -747.354 where: short stacking energy: -321.280 Base-Backbone interact. energy: -5.666 local terms energy: -352.586017 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -73.220 flat angles C4'-P-C4' energy: -76.830 flat angles P-C4'-P energy: -58.364 tors. eta vs tors. theta energy: -86.207 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1339.719853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.719853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.119853 (E_RNA) where: Base-Base interactions energy: -761.921 where: short stacking energy: -313.430 Base-Backbone interact. energy: -1.622 local terms energy: -338.577181 where: bonds (distance) C4'-P energy: -71.005 bonds (distance) P-C4' energy: -61.643 flat angles C4'-P-C4' energy: -69.915 flat angles P-C4'-P energy: -48.861 tors. eta vs tors. theta energy: -87.154 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1290.910439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.910439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.910439 (E_RNA) where: Base-Base interactions energy: -734.949 where: short stacking energy: -305.098 Base-Backbone interact. energy: -0.680 local terms energy: -312.281281 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -69.135 flat angles P-C4'-P energy: -47.350 tors. eta vs tors. theta energy: -72.923 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1268.910673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.910673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.110673 (E_RNA) where: Base-Base interactions energy: -711.405 where: short stacking energy: -286.384 Base-Backbone interact. energy: -3.945 local terms energy: -317.760991 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -66.201 flat angles C4'-P-C4' energy: -74.341 flat angles P-C4'-P energy: -40.748 tors. eta vs tors. theta energy: -73.881 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1244.296082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.296082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.896082 (E_RNA) where: Base-Base interactions energy: -688.142 where: short stacking energy: -289.035 Base-Backbone interact. energy: -0.938 local terms energy: -315.816101 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -78.895 flat angles C4'-P-C4' energy: -70.263 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1613.119028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.119028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.119028 (E_RNA) where: Base-Base interactions energy: -948.425 where: short stacking energy: -408.401 Base-Backbone interact. energy: 0.195 local terms energy: -421.888743 where: bonds (distance) C4'-P energy: -83.868 bonds (distance) P-C4' energy: -67.759 flat angles C4'-P-C4' energy: -85.130 flat angles P-C4'-P energy: -60.229 tors. eta vs tors. theta energy: -124.902 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1578.882893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.882893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.082893 (E_RNA) where: Base-Base interactions energy: -908.185 where: short stacking energy: -391.480 Base-Backbone interact. energy: -2.022 local terms energy: -423.875319 where: bonds (distance) C4'-P energy: -76.752 bonds (distance) P-C4' energy: -75.602 flat angles C4'-P-C4' energy: -88.373 flat angles P-C4'-P energy: -64.142 tors. eta vs tors. theta energy: -119.006 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1565.305405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.305405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.905405 (E_RNA) where: Base-Base interactions energy: -912.246 where: short stacking energy: -388.022 Base-Backbone interact. energy: -1.587 local terms energy: -412.071884 where: bonds (distance) C4'-P energy: -77.273 bonds (distance) P-C4' energy: -72.953 flat angles C4'-P-C4' energy: -92.255 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -120.216 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1484.676908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.676908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.876908 (E_RNA) where: Base-Base interactions energy: -869.252 where: short stacking energy: -367.541 Base-Backbone interact. energy: -3.058 local terms energy: -367.567033 where: bonds (distance) C4'-P energy: -72.820 bonds (distance) P-C4' energy: -61.630 flat angles C4'-P-C4' energy: -79.883 flat angles P-C4'-P energy: -51.341 tors. eta vs tors. theta energy: -101.892 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1472.662398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.662398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.662398 (E_RNA) where: Base-Base interactions energy: -844.879 where: short stacking energy: -343.108 Base-Backbone interact. energy: -2.299 local terms energy: -382.484033 where: bonds (distance) C4'-P energy: -72.681 bonds (distance) P-C4' energy: -72.026 flat angles C4'-P-C4' energy: -79.513 flat angles P-C4'-P energy: -53.834 tors. eta vs tors. theta energy: -104.431 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1340.693516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.693516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.493516 (E_RNA) where: Base-Base interactions energy: -753.638 where: short stacking energy: -315.388 Base-Backbone interact. energy: -1.058 local terms energy: -344.797024 where: bonds (distance) C4'-P energy: -71.530 bonds (distance) P-C4' energy: -69.618 flat angles C4'-P-C4' energy: -77.791 flat angles P-C4'-P energy: -46.789 tors. eta vs tors. theta energy: -79.069 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1354.366786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.366786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.766786 (E_RNA) where: Base-Base interactions energy: -780.603 where: short stacking energy: -322.354 Base-Backbone interact. energy: -1.589 local terms energy: -334.575074 where: bonds (distance) C4'-P energy: -67.952 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -75.580 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -82.918 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1312.878518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.878518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.678518 (E_RNA) where: Base-Base interactions energy: -749.389 where: short stacking energy: -309.211 Base-Backbone interact. energy: 1.394 local terms energy: -323.684108 where: bonds (distance) C4'-P energy: -58.439 bonds (distance) P-C4' energy: -76.654 flat angles C4'-P-C4' energy: -62.347 flat angles P-C4'-P energy: -47.807 tors. eta vs tors. theta energy: -78.437 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1310.392365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.392365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.592365 (E_RNA) where: Base-Base interactions energy: -740.149 where: short stacking energy: -299.514 Base-Backbone interact. energy: -0.473 local terms energy: -324.969980 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -78.791 flat angles P-C4'-P energy: -48.933 tors. eta vs tors. theta energy: -84.507 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1213.254802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.254802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.054802 (E_RNA) where: Base-Base interactions energy: -699.732 where: short stacking energy: -280.086 Base-Backbone interact. energy: -2.111 local terms energy: -270.211773 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -63.220 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1609.990099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.990099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.190099 (E_RNA) where: Base-Base interactions energy: -937.037 where: short stacking energy: -400.725 Base-Backbone interact. energy: 1.263 local terms energy: -429.416164 where: bonds (distance) C4'-P energy: -77.136 bonds (distance) P-C4' energy: -82.066 flat angles C4'-P-C4' energy: -96.129 flat angles P-C4'-P energy: -56.267 tors. eta vs tors. theta energy: -117.818 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1589.845018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.845018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.845018 (E_RNA) where: Base-Base interactions energy: -910.936 where: short stacking energy: -393.022 Base-Backbone interact. energy: -1.752 local terms energy: -434.156904 where: bonds (distance) C4'-P energy: -75.692 bonds (distance) P-C4' energy: -87.497 flat angles C4'-P-C4' energy: -90.138 flat angles P-C4'-P energy: -59.498 tors. eta vs tors. theta energy: -121.332 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1566.657817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.657817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.857817 (E_RNA) where: Base-Base interactions energy: -923.375 where: short stacking energy: -377.858 Base-Backbone interact. energy: -2.883 local terms energy: -395.600187 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -77.076 flat angles C4'-P-C4' energy: -79.935 flat angles P-C4'-P energy: -62.939 tors. eta vs tors. theta energy: -117.033 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1477.332056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.332056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.532056 (E_RNA) where: Base-Base interactions energy: -858.952 where: short stacking energy: -374.574 Base-Backbone interact. energy: -1.353 local terms energy: -372.226816 where: bonds (distance) C4'-P energy: -63.770 bonds (distance) P-C4' energy: -73.811 flat angles C4'-P-C4' energy: -75.082 flat angles P-C4'-P energy: -54.358 tors. eta vs tors. theta energy: -105.206 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1473.979500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.979500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.379500 (E_RNA) where: Base-Base interactions energy: -856.533 where: short stacking energy: -365.566 Base-Backbone interact. energy: -4.162 local terms energy: -375.684506 where: bonds (distance) C4'-P energy: -55.574 bonds (distance) P-C4' energy: -73.383 flat angles C4'-P-C4' energy: -75.633 flat angles P-C4'-P energy: -58.196 tors. eta vs tors. theta energy: -112.898 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1350.237309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.237309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.037309 (E_RNA) where: Base-Base interactions energy: -778.013 where: short stacking energy: -326.045 Base-Backbone interact. energy: -1.634 local terms energy: -338.389900 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -78.549 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1362.072862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.072862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.072862 (E_RNA) where: Base-Base interactions energy: -756.968 where: short stacking energy: -333.357 Base-Backbone interact. energy: -1.568 local terms energy: -369.537012 where: bonds (distance) C4'-P energy: -70.175 bonds (distance) P-C4' energy: -72.155 flat angles C4'-P-C4' energy: -78.273 flat angles P-C4'-P energy: -56.120 tors. eta vs tors. theta energy: -92.814 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1281.430659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.430659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.430659 (E_RNA) where: Base-Base interactions energy: -726.882 where: short stacking energy: -292.734 Base-Backbone interact. energy: -1.585 local terms energy: -318.963336 where: bonds (distance) C4'-P energy: -63.320 bonds (distance) P-C4' energy: -67.114 flat angles C4'-P-C4' energy: -81.772 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -78.403 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1278.008218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.008218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.208218 (E_RNA) where: Base-Base interactions energy: -722.480 where: short stacking energy: -291.151 Base-Backbone interact. energy: -0.563 local terms energy: -319.165623 where: bonds (distance) C4'-P energy: -57.473 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -52.746 tors. eta vs tors. theta energy: -85.200 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1270.060470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.060470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.260470 (E_RNA) where: Base-Base interactions energy: -690.864 where: short stacking energy: -290.024 Base-Backbone interact. energy: -2.120 local terms energy: -341.277276 where: bonds (distance) C4'-P energy: -63.052 bonds (distance) P-C4' energy: -69.330 flat angles C4'-P-C4' energy: -70.657 flat angles P-C4'-P energy: -51.804 tors. eta vs tors. theta energy: -86.434 Dist. restrs. and SS energy: -235.800 (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: 397 Temperature: 0.900000 Total energy: -1614.814055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.814055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.614055 (E_RNA) where: Base-Base interactions energy: -949.371 where: short stacking energy: -408.011 Base-Backbone interact. energy: -4.014 local terms energy: -420.228807 where: bonds (distance) C4'-P energy: -75.601 bonds (distance) P-C4' energy: -75.939 flat angles C4'-P-C4' energy: -87.307 flat angles P-C4'-P energy: -60.626 tors. eta vs tors. theta energy: -120.755 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1589.707357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.707357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.907357 (E_RNA) where: Base-Base interactions energy: -917.840 where: short stacking energy: -392.315 Base-Backbone interact. energy: -1.465 local terms energy: -425.602810 where: bonds (distance) C4'-P energy: -79.135 bonds (distance) P-C4' energy: -74.407 flat angles C4'-P-C4' energy: -90.643 flat angles P-C4'-P energy: -62.445 tors. eta vs tors. theta energy: -118.973 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1577.347775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.347775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.947775 (E_RNA) where: Base-Base interactions energy: -932.972 where: short stacking energy: -397.784 Base-Backbone interact. energy: 1.050 local terms energy: -406.026316 where: bonds (distance) C4'-P energy: -71.200 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -85.224 flat angles P-C4'-P energy: -56.046 tors. eta vs tors. theta energy: -115.695 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1486.651316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.651316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.451316 (E_RNA) where: Base-Base interactions energy: -842.536 where: short stacking energy: -366.939 Base-Backbone interact. energy: -1.046 local terms energy: -401.869745 where: bonds (distance) C4'-P energy: -79.245 bonds (distance) P-C4' energy: -80.968 flat angles C4'-P-C4' energy: -78.426 flat angles P-C4'-P energy: -59.903 tors. eta vs tors. theta energy: -103.328 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1439.761415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.761415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.361415 (E_RNA) where: Base-Base interactions energy: -816.736 where: short stacking energy: -348.751 Base-Backbone interact. energy: 1.169 local terms energy: -384.794006 where: bonds (distance) C4'-P energy: -72.222 bonds (distance) P-C4' energy: -82.481 flat angles C4'-P-C4' energy: -70.970 flat angles P-C4'-P energy: -51.348 tors. eta vs tors. theta energy: -107.774 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1380.217632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.217632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.017632 (E_RNA) where: Base-Base interactions energy: -795.412 where: short stacking energy: -345.487 Base-Backbone interact. energy: 1.997 local terms energy: -345.602492 where: bonds (distance) C4'-P energy: -61.969 bonds (distance) P-C4' energy: -78.965 flat angles C4'-P-C4' energy: -74.289 flat angles P-C4'-P energy: -43.329 tors. eta vs tors. theta energy: -87.050 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1342.663751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.663751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.263751 (E_RNA) where: Base-Base interactions energy: -755.668 where: short stacking energy: -319.018 Base-Backbone interact. energy: -1.461 local terms energy: -346.134475 where: bonds (distance) C4'-P energy: -67.097 bonds (distance) P-C4' energy: -74.284 flat angles C4'-P-C4' energy: -75.675 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -83.192 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1320.077089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.077089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.277089 (E_RNA) where: Base-Base interactions energy: -753.983 where: short stacking energy: -308.543 Base-Backbone interact. energy: 2.381 local terms energy: -332.674625 where: bonds (distance) C4'-P energy: -53.819 bonds (distance) P-C4' energy: -57.567 flat angles C4'-P-C4' energy: -74.314 flat angles P-C4'-P energy: -62.220 tors. eta vs tors. theta energy: -84.755 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1258.216204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.216204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.816204 (E_RNA) where: Base-Base interactions energy: -723.860 where: short stacking energy: -291.141 Base-Backbone interact. energy: -0.509 local terms energy: -294.447776 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -58.019 flat angles P-C4'-P energy: -45.868 tors. eta vs tors. theta energy: -70.255 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1243.327364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.327364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.727364 (E_RNA) where: Base-Base interactions energy: -703.904 where: short stacking energy: -279.286 Base-Backbone interact. energy: 1.317 local terms energy: -303.140593 where: bonds (distance) C4'-P energy: -71.171 bonds (distance) P-C4' energy: -54.577 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -71.846 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1611.795575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.795575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.395575 (E_RNA) where: Base-Base interactions energy: -945.545 where: short stacking energy: -407.979 Base-Backbone interact. energy: -0.761 local terms energy: -426.089961 where: bonds (distance) C4'-P energy: -79.962 bonds (distance) P-C4' energy: -75.361 flat angles C4'-P-C4' energy: -90.107 flat angles P-C4'-P energy: -60.434 tors. eta vs tors. theta energy: -120.226 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1599.704218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.704218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.504218 (E_RNA) where: Base-Base interactions energy: -921.617 where: short stacking energy: -408.814 Base-Backbone interact. energy: -5.141 local terms energy: -431.746179 where: bonds (distance) C4'-P energy: -83.236 bonds (distance) P-C4' energy: -78.472 flat angles C4'-P-C4' energy: -79.769 flat angles P-C4'-P energy: -64.596 tors. eta vs tors. theta energy: -125.673 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1554.970325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.970325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.170325 (E_RNA) where: Base-Base interactions energy: -899.481 where: short stacking energy: -368.618 Base-Backbone interact. energy: -2.981 local terms energy: -407.708241 where: bonds (distance) C4'-P energy: -70.962 bonds (distance) P-C4' energy: -81.433 flat angles C4'-P-C4' energy: -84.182 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -112.508 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1480.499666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.499666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.699666 (E_RNA) where: Base-Base interactions energy: -852.811 where: short stacking energy: -367.796 Base-Backbone interact. energy: -2.859 local terms energy: -380.030132 where: bonds (distance) C4'-P energy: -71.403 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -79.387 flat angles P-C4'-P energy: -46.951 tors. eta vs tors. theta energy: -107.650 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1472.349506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.349506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.349506 (E_RNA) where: Base-Base interactions energy: -853.927 where: short stacking energy: -368.414 Base-Backbone interact. energy: -1.748 local terms energy: -373.674439 where: bonds (distance) C4'-P energy: -65.091 bonds (distance) P-C4' energy: -72.415 flat angles C4'-P-C4' energy: -87.568 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -104.577 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1352.259521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.259521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.859521 (E_RNA) where: Base-Base interactions energy: -762.353 where: short stacking energy: -317.610 Base-Backbone interact. energy: -1.658 local terms energy: -348.849231 where: bonds (distance) C4'-P energy: -68.078 bonds (distance) P-C4' energy: -64.567 flat angles C4'-P-C4' energy: -80.033 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -93.870 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1317.754770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.754770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.554770 (E_RNA) where: Base-Base interactions energy: -747.076 where: short stacking energy: -315.695 Base-Backbone interact. energy: -1.938 local terms energy: -327.541177 where: bonds (distance) C4'-P energy: -65.302 bonds (distance) P-C4' energy: -65.670 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -45.593 tors. eta vs tors. theta energy: -82.389 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1292.696098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.696098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.496098 (E_RNA) where: Base-Base interactions energy: -724.602 where: short stacking energy: -295.896 Base-Backbone interact. energy: -0.333 local terms energy: -326.560935 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -73.570 flat angles C4'-P-C4' energy: -75.978 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -71.753 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1271.661034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.661034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.061034 (E_RNA) where: Base-Base interactions energy: -728.860 where: short stacking energy: -289.034 Base-Backbone interact. energy: 0.241 local terms energy: -305.441742 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -68.289 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1240.979254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.979254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.379254 (E_RNA) where: Base-Base interactions energy: -710.499 where: short stacking energy: -280.180 Base-Backbone interact. energy: 2.697 local terms energy: -295.576906 where: bonds (distance) C4'-P energy: -65.034 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -71.028 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -65.196 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1623.243861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.243861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.243861 (E_RNA) where: Base-Base interactions energy: -938.347 where: short stacking energy: -406.406 Base-Backbone interact. energy: -2.431 local terms energy: -439.465376 where: bonds (distance) C4'-P energy: -80.665 bonds (distance) P-C4' energy: -85.208 flat angles C4'-P-C4' energy: -89.964 flat angles P-C4'-P energy: -62.352 tors. eta vs tors. theta energy: -121.277 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1574.830242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.830242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.630242 (E_RNA) where: Base-Base interactions energy: -923.492 where: short stacking energy: -407.213 Base-Backbone interact. energy: -2.558 local terms energy: -407.580120 where: bonds (distance) C4'-P energy: -74.465 bonds (distance) P-C4' energy: -77.204 flat angles C4'-P-C4' energy: -80.347 flat angles P-C4'-P energy: -49.570 tors. eta vs tors. theta energy: -125.994 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1563.711661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.711661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.511661 (E_RNA) where: Base-Base interactions energy: -916.187 where: short stacking energy: -378.612 Base-Backbone interact. energy: -4.561 local terms energy: -401.764043 where: bonds (distance) C4'-P energy: -76.567 bonds (distance) P-C4' energy: -68.161 flat angles C4'-P-C4' energy: -84.652 flat angles P-C4'-P energy: -59.252 tors. eta vs tors. theta energy: -113.132 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1485.693630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.693630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.493630 (E_RNA) where: Base-Base interactions energy: -877.489 where: short stacking energy: -374.512 Base-Backbone interact. energy: -3.166 local terms energy: -363.839026 where: bonds (distance) C4'-P energy: -53.490 bonds (distance) P-C4' energy: -72.153 flat angles C4'-P-C4' energy: -75.866 flat angles P-C4'-P energy: -56.511 tors. eta vs tors. theta energy: -105.819 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1500.902053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.902053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.502053 (E_RNA) where: Base-Base interactions energy: -868.340 where: short stacking energy: -356.281 Base-Backbone interact. energy: -1.428 local terms energy: -391.734405 where: bonds (distance) C4'-P energy: -84.177 bonds (distance) P-C4' energy: -71.748 flat angles C4'-P-C4' energy: -77.464 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -112.346 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1355.450354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.450354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.650354 (E_RNA) where: Base-Base interactions energy: -773.217 where: short stacking energy: -319.575 Base-Backbone interact. energy: -1.099 local terms energy: -345.334726 where: bonds (distance) C4'-P energy: -72.443 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -81.012 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1312.663318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.663318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.663318 (E_RNA) where: Base-Base interactions energy: -744.449 where: short stacking energy: -300.083 Base-Backbone interact. energy: -3.392 local terms energy: -321.821879 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -69.151 flat angles C4'-P-C4' energy: -83.118 flat angles P-C4'-P energy: -37.003 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1273.878418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.878418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.878418 (E_RNA) where: Base-Base interactions energy: -718.625 where: short stacking energy: -281.116 Base-Backbone interact. energy: -2.783 local terms energy: -318.470162 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -74.384 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1285.582901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.582901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.382901 (E_RNA) where: Base-Base interactions energy: -737.795 where: short stacking energy: -302.647 Base-Backbone interact. energy: -2.056 local terms energy: -304.532697 where: bonds (distance) C4'-P energy: -53.145 bonds (distance) P-C4' energy: -66.058 flat angles C4'-P-C4' energy: -63.301 flat angles P-C4'-P energy: -47.033 tors. eta vs tors. theta energy: -74.996 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1266.435731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.435731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.635731 (E_RNA) where: Base-Base interactions energy: -704.280 where: short stacking energy: -275.575 Base-Backbone interact. energy: -2.565 local terms energy: -323.790374 where: bonds (distance) C4'-P energy: -80.872 bonds (distance) P-C4' energy: -62.926 flat angles C4'-P-C4' energy: -68.017 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: -235.800 (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: 400 Temperature: 0.900000 Total energy: -1613.524318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.524318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.524318 (E_RNA) where: Base-Base interactions energy: -947.658 where: short stacking energy: -404.398 Base-Backbone interact. energy: -2.557 local terms energy: -420.309697 where: bonds (distance) C4'-P energy: -78.652 bonds (distance) P-C4' energy: -74.915 flat angles C4'-P-C4' energy: -85.782 flat angles P-C4'-P energy: -65.574 tors. eta vs tors. theta energy: -115.387 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1574.842414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.842414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.842414 (E_RNA) where: Base-Base interactions energy: -920.482 where: short stacking energy: -402.131 Base-Backbone interact. energy: -0.322 local terms energy: -411.038486 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -79.907 flat angles C4'-P-C4' energy: -85.774 flat angles P-C4'-P energy: -60.407 tors. eta vs tors. theta energy: -119.946 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1557.777426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.777426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.777426 (E_RNA) where: Base-Base interactions energy: -907.112 where: short stacking energy: -379.364 Base-Backbone interact. energy: -2.019 local terms energy: -405.646537 where: bonds (distance) C4'-P energy: -69.916 bonds (distance) P-C4' energy: -70.668 flat angles C4'-P-C4' energy: -88.833 flat angles P-C4'-P energy: -60.851 tors. eta vs tors. theta energy: -115.379 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1465.117677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.117677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.717677 (E_RNA) where: Base-Base interactions energy: -835.073 where: short stacking energy: -339.848 Base-Backbone interact. energy: -2.950 local terms energy: -387.694147 where: bonds (distance) C4'-P energy: -84.167 bonds (distance) P-C4' energy: -73.052 flat angles C4'-P-C4' energy: -79.253 flat angles P-C4'-P energy: -60.067 tors. eta vs tors. theta energy: -91.155 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1507.004431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.004431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.004431 (E_RNA) where: Base-Base interactions energy: -872.096 where: short stacking energy: -382.693 Base-Backbone interact. energy: -3.943 local terms energy: -387.965033 where: bonds (distance) C4'-P energy: -63.346 bonds (distance) P-C4' energy: -71.527 flat angles C4'-P-C4' energy: -84.519 flat angles P-C4'-P energy: -53.166 tors. eta vs tors. theta energy: -115.407 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1377.425916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.425916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.025916 (E_RNA) where: Base-Base interactions energy: -797.734 where: short stacking energy: -329.340 Base-Backbone interact. energy: 2.189 local terms energy: -342.481335 where: bonds (distance) C4'-P energy: -71.203 bonds (distance) P-C4' energy: -71.238 flat angles C4'-P-C4' energy: -75.937 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -86.434 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1373.104290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.104290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.704290 (E_RNA) where: Base-Base interactions energy: -777.221 where: short stacking energy: -330.724 Base-Backbone interact. energy: -1.167 local terms energy: -355.315978 where: bonds (distance) C4'-P energy: -66.563 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -75.480 flat angles P-C4'-P energy: -55.294 tors. eta vs tors. theta energy: -95.669 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1293.638127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1293.638127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.038127 (E_RNA) where: Base-Base interactions energy: -723.126 where: short stacking energy: -296.024 Base-Backbone interact. energy: -1.546 local terms energy: -331.367035 where: bonds (distance) C4'-P energy: -62.120 bonds (distance) P-C4' energy: -60.263 flat angles C4'-P-C4' energy: -88.546 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -73.927 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1251.768204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.768204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.568204 (E_RNA) where: Base-Base interactions energy: -705.131 where: short stacking energy: -272.748 Base-Backbone interact. energy: 0.273 local terms energy: -305.710307 where: bonds (distance) C4'-P energy: -70.763 bonds (distance) P-C4' energy: -72.727 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -42.369 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1246.886814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.886814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.886814 (E_RNA) where: Base-Base interactions energy: -703.775 where: short stacking energy: -268.133 Base-Backbone interact. energy: -1.865 local terms energy: -307.246638 where: bonds (distance) C4'-P energy: -58.538 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -71.221 flat angles P-C4'-P energy: -52.508 tors. eta vs tors. theta energy: -68.832 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1623.983535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.983535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.183535 (E_RNA) where: Base-Base interactions energy: -955.669 where: short stacking energy: -392.627 Base-Backbone interact. energy: 0.250 local terms energy: -423.765039 where: bonds (distance) C4'-P energy: -74.930 bonds (distance) P-C4' energy: -84.284 flat angles C4'-P-C4' energy: -83.718 flat angles P-C4'-P energy: -57.835 tors. eta vs tors. theta energy: -122.999 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1588.003722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.003722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.003722 (E_RNA) where: Base-Base interactions energy: -936.113 where: short stacking energy: -403.948 Base-Backbone interact. energy: -3.165 local terms energy: -405.726067 where: bonds (distance) C4'-P energy: -78.298 bonds (distance) P-C4' energy: -77.916 flat angles C4'-P-C4' energy: -84.104 flat angles P-C4'-P energy: -57.966 tors. eta vs tors. theta energy: -107.442 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1567.920004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.920004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.320004 (E_RNA) where: Base-Base interactions energy: -921.937 where: short stacking energy: -381.873 Base-Backbone interact. energy: -2.495 local terms energy: -405.888006 where: bonds (distance) C4'-P energy: -77.386 bonds (distance) P-C4' energy: -63.836 flat angles C4'-P-C4' energy: -84.574 flat angles P-C4'-P energy: -57.059 tors. eta vs tors. theta energy: -123.032 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1535.514128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.514128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.914128 (E_RNA) where: Base-Base interactions energy: -899.260 where: short stacking energy: -379.148 Base-Backbone interact. energy: -2.561 local terms energy: -396.093069 where: bonds (distance) C4'-P energy: -74.691 bonds (distance) P-C4' energy: -69.384 flat angles C4'-P-C4' energy: -82.812 flat angles P-C4'-P energy: -56.821 tors. eta vs tors. theta energy: -112.384 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1461.923905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.923905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.123905 (E_RNA) where: Base-Base interactions energy: -827.581 where: short stacking energy: -365.604 Base-Backbone interact. energy: -3.569 local terms energy: -385.973720 where: bonds (distance) C4'-P energy: -69.147 bonds (distance) P-C4' energy: -71.309 flat angles C4'-P-C4' energy: -78.057 flat angles P-C4'-P energy: -54.461 tors. eta vs tors. theta energy: -113.001 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1338.023484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.023484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.623484 (E_RNA) where: Base-Base interactions energy: -754.294 where: short stacking energy: -327.337 Base-Backbone interact. energy: -2.906 local terms energy: -341.424028 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -59.394 flat angles C4'-P-C4' energy: -75.447 flat angles P-C4'-P energy: -51.891 tors. eta vs tors. theta energy: -86.766 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1334.833671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.833671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.433671 (E_RNA) where: Base-Base interactions energy: -751.323 where: short stacking energy: -305.243 Base-Backbone interact. energy: -1.772 local terms energy: -342.338534 where: bonds (distance) C4'-P energy: -66.044 bonds (distance) P-C4' energy: -75.642 flat angles C4'-P-C4' energy: -57.777 flat angles P-C4'-P energy: -53.736 tors. eta vs tors. theta energy: -89.139 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1285.000253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.000253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.800253 (E_RNA) where: Base-Base interactions energy: -717.413 where: short stacking energy: -292.963 Base-Backbone interact. energy: -0.902 local terms energy: -325.484727 where: bonds (distance) C4'-P energy: -58.012 bonds (distance) P-C4' energy: -70.376 flat angles C4'-P-C4' energy: -67.154 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -77.560 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1269.356355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.356355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.556355 (E_RNA) where: Base-Base interactions energy: -703.372 where: short stacking energy: -284.811 Base-Backbone interact. energy: -3.470 local terms energy: -326.715258 where: bonds (distance) C4'-P energy: -70.786 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -78.610 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1228.661315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.661315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.661315 (E_RNA) where: Base-Base interactions energy: -690.633 where: short stacking energy: -279.399 Base-Backbone interact. energy: -1.313 local terms energy: -302.716110 where: bonds (distance) C4'-P energy: -52.063 bonds (distance) P-C4' energy: -66.405 flat angles C4'-P-C4' energy: -79.349 flat angles P-C4'-P energy: -38.245 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1584.413564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.413564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.213564 (E_RNA) where: Base-Base interactions energy: -939.744 where: short stacking energy: -406.137 Base-Backbone interact. energy: -2.394 local terms energy: -401.075487 where: bonds (distance) C4'-P energy: -79.599 bonds (distance) P-C4' energy: -74.218 flat angles C4'-P-C4' energy: -75.968 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -115.471 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1576.594194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.594194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.794194 (E_RNA) where: Base-Base interactions energy: -900.575 where: short stacking energy: -388.846 Base-Backbone interact. energy: -2.365 local terms energy: -428.854405 where: bonds (distance) C4'-P energy: -76.566 bonds (distance) P-C4' energy: -81.536 flat angles C4'-P-C4' energy: -86.826 flat angles P-C4'-P energy: -58.676 tors. eta vs tors. theta energy: -125.250 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1519.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.868495 (E_RNA) where: Base-Base interactions energy: -888.211 where: short stacking energy: -378.431 Base-Backbone interact. energy: -1.392 local terms energy: -392.265509 where: bonds (distance) C4'-P energy: -74.579 bonds (distance) P-C4' energy: -68.849 flat angles C4'-P-C4' energy: -83.661 flat angles P-C4'-P energy: -58.726 tors. eta vs tors. theta energy: -106.450 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1517.939378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.939378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.739378 (E_RNA) where: Base-Base interactions energy: -874.969 where: short stacking energy: -365.090 Base-Backbone interact. energy: -2.932 local terms energy: -398.838219 where: bonds (distance) C4'-P energy: -68.879 bonds (distance) P-C4' energy: -79.579 flat angles C4'-P-C4' energy: -81.102 flat angles P-C4'-P energy: -57.383 tors. eta vs tors. theta energy: -111.895 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1448.991926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.991926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.591926 (E_RNA) where: Base-Base interactions energy: -826.496 where: short stacking energy: -359.037 Base-Backbone interact. energy: -1.191 local terms energy: -381.904836 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -75.569 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -105.671 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1344.049757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.049757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.049757 (E_RNA) where: Base-Base interactions energy: -743.856 where: short stacking energy: -296.622 Base-Backbone interact. energy: -0.882 local terms energy: -356.311215 where: bonds (distance) C4'-P energy: -78.507 bonds (distance) P-C4' energy: -72.349 flat angles C4'-P-C4' energy: -84.708 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -80.594 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1298.579237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.579237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.379237 (E_RNA) where: Base-Base interactions energy: -731.345 where: short stacking energy: -311.461 Base-Backbone interact. energy: -4.356 local terms energy: -321.677945 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -73.910 flat angles P-C4'-P energy: -52.840 tors. eta vs tors. theta energy: -76.487 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1307.459793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.459793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.459793 (E_RNA) where: Base-Base interactions energy: -746.332 where: short stacking energy: -314.010 Base-Backbone interact. energy: 1.663 local terms energy: -328.790915 where: bonds (distance) C4'-P energy: -67.804 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -83.993 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1273.644785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.644785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.444785 (E_RNA) where: Base-Base interactions energy: -733.808 where: short stacking energy: -297.886 Base-Backbone interact. energy: 2.661 local terms energy: -301.298164 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -72.781 flat angles P-C4'-P energy: -53.091 tors. eta vs tors. theta energy: -73.870 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1253.503703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.503703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.303703 (E_RNA) where: Base-Base interactions energy: -696.206 where: short stacking energy: -268.944 Base-Backbone interact. energy: -0.241 local terms energy: -315.856544 where: bonds (distance) C4'-P energy: -57.873 bonds (distance) P-C4' energy: -72.097 flat angles C4'-P-C4' energy: -72.638 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -76.447 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1591.934934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.934934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.934934 (E_RNA) where: Base-Base interactions energy: -935.731 where: short stacking energy: -417.965 Base-Backbone interact. energy: -1.633 local terms energy: -411.571569 where: bonds (distance) C4'-P energy: -74.424 bonds (distance) P-C4' energy: -78.663 flat angles C4'-P-C4' energy: -84.690 flat angles P-C4'-P energy: -55.976 tors. eta vs tors. theta energy: -117.819 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1561.680355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.680355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.680355 (E_RNA) where: Base-Base interactions energy: -911.432 where: short stacking energy: -392.227 Base-Backbone interact. energy: 1.589 local terms energy: -408.837056 where: bonds (distance) C4'-P energy: -77.104 bonds (distance) P-C4' energy: -71.398 flat angles C4'-P-C4' energy: -85.994 flat angles P-C4'-P energy: -60.422 tors. eta vs tors. theta energy: -113.920 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1524.546188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.546188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.546188 (E_RNA) where: Base-Base interactions energy: -905.574 where: short stacking energy: -369.139 Base-Backbone interact. energy: -2.307 local terms energy: -373.664369 where: bonds (distance) C4'-P energy: -72.196 bonds (distance) P-C4' energy: -66.300 flat angles C4'-P-C4' energy: -77.360 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -105.195 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1489.486489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.486489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.286489 (E_RNA) where: Base-Base interactions energy: -875.982 where: short stacking energy: -370.127 Base-Backbone interact. energy: -2.029 local terms energy: -370.275804 where: bonds (distance) C4'-P energy: -71.180 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -76.679 flat angles P-C4'-P energy: -56.459 tors. eta vs tors. theta energy: -107.305 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1488.955549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.955549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.755549 (E_RNA) where: Base-Base interactions energy: -867.229 where: short stacking energy: -365.665 Base-Backbone interact. energy: -2.646 local terms energy: -377.880378 where: bonds (distance) C4'-P energy: -68.079 bonds (distance) P-C4' energy: -71.560 flat angles C4'-P-C4' energy: -87.291 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -109.326 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1345.270230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.270230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.270230 (E_RNA) where: Base-Base interactions energy: -757.452 where: short stacking energy: -318.971 Base-Backbone interact. energy: -1.663 local terms energy: -343.155698 where: bonds (distance) C4'-P energy: -61.288 bonds (distance) P-C4' energy: -72.467 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -53.147 tors. eta vs tors. theta energy: -80.502 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1328.201504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.201504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.001504 (E_RNA) where: Base-Base interactions energy: -761.518 where: short stacking energy: -298.444 Base-Backbone interact. energy: -2.878 local terms energy: -322.605621 where: bonds (distance) C4'-P energy: -60.714 bonds (distance) P-C4' energy: -65.156 flat angles C4'-P-C4' energy: -74.140 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -74.503 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1302.532366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.532366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.132366 (E_RNA) where: Base-Base interactions energy: -733.523 where: short stacking energy: -293.461 Base-Backbone interact. energy: -0.825 local terms energy: -328.783714 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -76.344 flat angles P-C4'-P energy: -61.519 tors. eta vs tors. theta energy: -76.804 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1234.593585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.593585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.593585 (E_RNA) where: Base-Base interactions energy: -709.825 where: short stacking energy: -273.791 Base-Backbone interact. energy: -1.212 local terms energy: -289.556372 where: bonds (distance) C4'-P energy: -66.084 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -66.878 flat angles P-C4'-P energy: -44.126 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: -234.000 (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: 403 Temperature: 1.350000 Total energy: -1236.005253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.005253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.205253 (E_RNA) where: Base-Base interactions energy: -701.230 where: short stacking energy: -283.954 Base-Backbone interact. energy: -1.404 local terms energy: -297.571287 where: bonds (distance) C4'-P energy: -51.659 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -74.145 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -74.918 Dist. restrs. and SS energy: -235.800 (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: 404 Temperature: 0.900000 Total energy: -1592.970813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.970813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.970813 (E_RNA) where: Base-Base interactions energy: -929.778 where: short stacking energy: -397.651 Base-Backbone interact. energy: -2.890 local terms energy: -417.303164 where: bonds (distance) C4'-P energy: -79.773 bonds (distance) P-C4' energy: -77.418 flat angles C4'-P-C4' energy: -78.102 flat angles P-C4'-P energy: -66.009 tors. eta vs tors. theta energy: -116.002 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1573.020082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.020082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.820082 (E_RNA) where: Base-Base interactions energy: -929.188 where: short stacking energy: -411.089 Base-Backbone interact. energy: -0.809 local terms energy: -401.823445 where: bonds (distance) C4'-P energy: -66.683 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -86.749 flat angles P-C4'-P energy: -57.412 tors. eta vs tors. theta energy: -125.716 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1540.255922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.255922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.455922 (E_RNA) where: Base-Base interactions energy: -892.980 where: short stacking energy: -364.515 Base-Backbone interact. energy: -3.657 local terms energy: -398.818873 where: bonds (distance) C4'-P energy: -67.581 bonds (distance) P-C4' energy: -81.330 flat angles C4'-P-C4' energy: -81.638 flat angles P-C4'-P energy: -61.452 tors. eta vs tors. theta energy: -106.818 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1503.241923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.241923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.441923 (E_RNA) where: Base-Base interactions energy: -862.316 where: short stacking energy: -364.955 Base-Backbone interact. energy: -2.571 local terms energy: -402.554832 where: bonds (distance) C4'-P energy: -75.986 bonds (distance) P-C4' energy: -77.298 flat angles C4'-P-C4' energy: -85.039 flat angles P-C4'-P energy: -53.767 tors. eta vs tors. theta energy: -110.465 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1492.708668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.708668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.308668 (E_RNA) where: Base-Base interactions energy: -869.567 where: short stacking energy: -361.984 Base-Backbone interact. energy: -3.622 local terms energy: -380.119773 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -69.240 flat angles C4'-P-C4' energy: -82.530 flat angles P-C4'-P energy: -60.819 tors. eta vs tors. theta energy: -106.474 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1329.556614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.556614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.556614 (E_RNA) where: Base-Base interactions energy: -756.929 where: short stacking energy: -312.408 Base-Backbone interact. energy: -1.234 local terms energy: -337.393246 where: bonds (distance) C4'-P energy: -69.196 bonds (distance) P-C4' energy: -71.764 flat angles C4'-P-C4' energy: -83.199 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -75.865 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1353.458075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.458075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.258075 (E_RNA) where: Base-Base interactions energy: -773.294 where: short stacking energy: -310.360 Base-Backbone interact. energy: -3.432 local terms energy: -335.531751 where: bonds (distance) C4'-P energy: -70.970 bonds (distance) P-C4' energy: -65.443 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -40.091 tors. eta vs tors. theta energy: -84.199 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1296.071512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.071512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.071512 (E_RNA) where: Base-Base interactions energy: -729.468 where: short stacking energy: -313.293 Base-Backbone interact. energy: -1.593 local terms energy: -331.009844 where: bonds (distance) C4'-P energy: -65.175 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -70.901 flat angles P-C4'-P energy: -47.883 tors. eta vs tors. theta energy: -87.003 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1279.784021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.784021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.984021 (E_RNA) where: Base-Base interactions energy: -721.626 where: short stacking energy: -288.529 Base-Backbone interact. energy: -0.437 local terms energy: -321.921543 where: bonds (distance) C4'-P energy: -63.551 bonds (distance) P-C4' energy: -55.829 flat angles C4'-P-C4' energy: -79.184 flat angles P-C4'-P energy: -44.148 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1245.987848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.987848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.987848 (E_RNA) where: Base-Base interactions energy: -704.162 where: short stacking energy: -302.294 Base-Backbone interact. energy: 1.931 local terms energy: -300.756229 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -71.873 flat angles C4'-P-C4' energy: -67.357 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -71.792 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1605.153127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.153127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.153127 (E_RNA) where: Base-Base interactions energy: -940.940 where: short stacking energy: -400.016 Base-Backbone interact. energy: -0.616 local terms energy: -420.597045 where: bonds (distance) C4'-P energy: -69.549 bonds (distance) P-C4' energy: -79.936 flat angles C4'-P-C4' energy: -90.694 flat angles P-C4'-P energy: -58.457 tors. eta vs tors. theta energy: -121.960 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1553.381995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.381995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.981995 (E_RNA) where: Base-Base interactions energy: -907.301 where: short stacking energy: -383.832 Base-Backbone interact. energy: -0.967 local terms energy: -405.713230 where: bonds (distance) C4'-P energy: -67.696 bonds (distance) P-C4' energy: -77.866 flat angles C4'-P-C4' energy: -90.762 flat angles P-C4'-P energy: -54.367 tors. eta vs tors. theta energy: -115.022 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1545.920656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.920656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.520656 (E_RNA) where: Base-Base interactions energy: -885.507 where: short stacking energy: -375.287 Base-Backbone interact. energy: -1.363 local terms energy: -419.651095 where: bonds (distance) C4'-P energy: -70.231 bonds (distance) P-C4' energy: -85.621 flat angles C4'-P-C4' energy: -92.013 flat angles P-C4'-P energy: -62.678 tors. eta vs tors. theta energy: -109.109 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1508.999397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.999397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.999397 (E_RNA) where: Base-Base interactions energy: -888.090 where: short stacking energy: -368.461 Base-Backbone interact. energy: -3.542 local terms energy: -374.368231 where: bonds (distance) C4'-P energy: -67.715 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -84.397 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -105.083 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1466.030199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.030199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.430199 (E_RNA) where: Base-Base interactions energy: -859.283 where: short stacking energy: -335.204 Base-Backbone interact. energy: -3.009 local terms energy: -366.138312 where: bonds (distance) C4'-P energy: -65.862 bonds (distance) P-C4' energy: -71.833 flat angles C4'-P-C4' energy: -75.263 flat angles P-C4'-P energy: -52.501 tors. eta vs tors. theta energy: -100.679 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1378.509384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.509384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.709384 (E_RNA) where: Base-Base interactions energy: -803.144 where: short stacking energy: -338.102 Base-Backbone interact. energy: -1.047 local terms energy: -338.518265 where: bonds (distance) C4'-P energy: -66.272 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -80.565 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -88.021 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1347.709473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.709473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.309473 (E_RNA) where: Base-Base interactions energy: -755.716 where: short stacking energy: -321.138 Base-Backbone interact. energy: -0.297 local terms energy: -352.296924 where: bonds (distance) C4'-P energy: -65.009 bonds (distance) P-C4' energy: -71.956 flat angles C4'-P-C4' energy: -78.539 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1308.040271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.040271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.040271 (E_RNA) where: Base-Base interactions energy: -745.082 where: short stacking energy: -291.480 Base-Backbone interact. energy: -2.401 local terms energy: -317.557612 where: bonds (distance) C4'-P energy: -46.939 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -74.236 flat angles P-C4'-P energy: -54.661 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1270.397443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1270.397443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.597443 (E_RNA) where: Base-Base interactions energy: -738.838 where: short stacking energy: -287.555 Base-Backbone interact. energy: -2.637 local terms energy: -293.123069 where: bonds (distance) C4'-P energy: -54.916 bonds (distance) P-C4' energy: -60.447 flat angles C4'-P-C4' energy: -78.652 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -64.369 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1243.895944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.895944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.695944 (E_RNA) where: Base-Base interactions energy: -692.569 where: short stacking energy: -284.356 Base-Backbone interact. energy: -4.454 local terms energy: -305.672903 where: bonds (distance) C4'-P energy: -63.239 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -74.979 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1621.138782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.138782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.338782 (E_RNA) where: Base-Base interactions energy: -950.035 where: short stacking energy: -410.587 Base-Backbone interact. energy: -4.139 local terms energy: -422.164554 where: bonds (distance) C4'-P energy: -82.254 bonds (distance) P-C4' energy: -76.849 flat angles C4'-P-C4' energy: -86.828 flat angles P-C4'-P energy: -54.638 tors. eta vs tors. theta energy: -121.595 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1583.061004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.061004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.861004 (E_RNA) where: Base-Base interactions energy: -928.312 where: short stacking energy: -395.488 Base-Backbone interact. energy: -1.989 local terms energy: -411.560538 where: bonds (distance) C4'-P energy: -74.505 bonds (distance) P-C4' energy: -80.595 flat angles C4'-P-C4' energy: -83.017 flat angles P-C4'-P energy: -58.754 tors. eta vs tors. theta energy: -114.690 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1546.035449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.035449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.835449 (E_RNA) where: Base-Base interactions energy: -904.441 where: short stacking energy: -374.774 Base-Backbone interact. energy: -1.495 local terms energy: -398.899524 where: bonds (distance) C4'-P energy: -68.813 bonds (distance) P-C4' energy: -75.192 flat angles C4'-P-C4' energy: -88.526 flat angles P-C4'-P energy: -55.085 tors. eta vs tors. theta energy: -111.284 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1494.374369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.374369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.974369 (E_RNA) where: Base-Base interactions energy: -883.077 where: short stacking energy: -374.964 Base-Backbone interact. energy: -2.558 local terms energy: -369.338872 where: bonds (distance) C4'-P energy: -65.641 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -74.235 flat angles P-C4'-P energy: -54.450 tors. eta vs tors. theta energy: -115.080 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1462.614165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.614165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.014165 (E_RNA) where: Base-Base interactions energy: -860.327 where: short stacking energy: -345.353 Base-Backbone interact. energy: 0.040 local terms energy: -364.727063 where: bonds (distance) C4'-P energy: -73.810 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -70.125 flat angles P-C4'-P energy: -54.014 tors. eta vs tors. theta energy: -90.825 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1381.466230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.466230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.466230 (E_RNA) where: Base-Base interactions energy: -769.578 where: short stacking energy: -324.468 Base-Backbone interact. energy: -0.061 local terms energy: -368.826993 where: bonds (distance) C4'-P energy: -70.492 bonds (distance) P-C4' energy: -70.312 flat angles C4'-P-C4' energy: -80.279 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -92.472 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1357.076126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.076126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.876126 (E_RNA) where: Base-Base interactions energy: -775.394 where: short stacking energy: -320.470 Base-Backbone interact. energy: -1.066 local terms energy: -339.415542 where: bonds (distance) C4'-P energy: -65.769 bonds (distance) P-C4' energy: -70.249 flat angles C4'-P-C4' energy: -74.724 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -86.600 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1314.664979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.664979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.264979 (E_RNA) where: Base-Base interactions energy: -739.923 where: short stacking energy: -308.625 Base-Backbone interact. energy: 4.269 local terms energy: -339.610747 where: bonds (distance) C4'-P energy: -71.563 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -64.645 flat angles P-C4'-P energy: -47.445 tors. eta vs tors. theta energy: -90.683 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1292.531209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.531209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.731209 (E_RNA) where: Base-Base interactions energy: -725.277 where: short stacking energy: -296.396 Base-Backbone interact. energy: -1.045 local terms energy: -330.408961 where: bonds (distance) C4'-P energy: -64.653 bonds (distance) P-C4' energy: -74.043 flat angles C4'-P-C4' energy: -67.314 flat angles P-C4'-P energy: -38.870 tors. eta vs tors. theta energy: -85.529 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1215.923866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1215.923866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.523866 (E_RNA) where: Base-Base interactions energy: -684.177 where: short stacking energy: -278.062 Base-Backbone interact. energy: 5.165 local terms energy: -297.511190 where: bonds (distance) C4'-P energy: -59.000 bonds (distance) P-C4' energy: -74.996 flat angles C4'-P-C4' energy: -65.223 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1606.353161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.353161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.953161 (E_RNA) where: Base-Base interactions energy: -943.493 where: short stacking energy: -404.953 Base-Backbone interact. energy: -2.278 local terms energy: -421.182663 where: bonds (distance) C4'-P energy: -73.848 bonds (distance) P-C4' energy: -85.676 flat angles C4'-P-C4' energy: -84.958 flat angles P-C4'-P energy: -54.122 tors. eta vs tors. theta energy: -122.578 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1565.053333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.053333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.053333 (E_RNA) where: Base-Base interactions energy: -909.916 where: short stacking energy: -401.314 Base-Backbone interact. energy: -5.068 local terms energy: -407.069287 where: bonds (distance) C4'-P energy: -70.567 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -91.532 flat angles P-C4'-P energy: -50.433 tors. eta vs tors. theta energy: -122.964 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1564.130050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.130050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.330050 (E_RNA) where: Base-Base interactions energy: -896.569 where: short stacking energy: -374.988 Base-Backbone interact. energy: -2.389 local terms energy: -420.372046 where: bonds (distance) C4'-P energy: -78.929 bonds (distance) P-C4' energy: -75.279 flat angles C4'-P-C4' energy: -85.748 flat angles P-C4'-P energy: -64.655 tors. eta vs tors. theta energy: -115.761 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1502.448574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.448574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.248574 (E_RNA) where: Base-Base interactions energy: -870.583 where: short stacking energy: -369.097 Base-Backbone interact. energy: -3.336 local terms energy: -387.329941 where: bonds (distance) C4'-P energy: -69.035 bonds (distance) P-C4' energy: -73.326 flat angles C4'-P-C4' energy: -82.581 flat angles P-C4'-P energy: -62.573 tors. eta vs tors. theta energy: -99.815 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1481.396747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.396747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.996747 (E_RNA) where: Base-Base interactions energy: -862.586 where: short stacking energy: -361.008 Base-Backbone interact. energy: -2.603 local terms energy: -376.807285 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -76.621 flat angles C4'-P-C4' energy: -78.894 flat angles P-C4'-P energy: -59.440 tors. eta vs tors. theta energy: -103.542 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1363.681583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.681583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.681583 (E_RNA) where: Base-Base interactions energy: -770.654 where: short stacking energy: -315.165 Base-Backbone interact. energy: -3.136 local terms energy: -346.891781 where: bonds (distance) C4'-P energy: -67.991 bonds (distance) P-C4' energy: -79.673 flat angles C4'-P-C4' energy: -77.183 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -82.552 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1345.599665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.599665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.199665 (E_RNA) where: Base-Base interactions energy: -769.745 where: short stacking energy: -306.648 Base-Backbone interact. energy: -1.985 local terms energy: -334.469581 where: bonds (distance) C4'-P energy: -61.819 bonds (distance) P-C4' energy: -62.713 flat angles C4'-P-C4' energy: -79.175 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1345.189775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.189775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.989775 (E_RNA) where: Base-Base interactions energy: -771.353 where: short stacking energy: -328.519 Base-Backbone interact. energy: 1.058 local terms energy: -333.693934 where: bonds (distance) C4'-P energy: -60.976 bonds (distance) P-C4' energy: -63.281 flat angles C4'-P-C4' energy: -75.272 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -86.245 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1279.249098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.249098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.449098 (E_RNA) where: Base-Base interactions energy: -727.210 where: short stacking energy: -292.299 Base-Backbone interact. energy: 3.894 local terms energy: -320.132923 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -64.036 flat angles C4'-P-C4' energy: -67.706 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -84.767 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1205.824007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.824007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.024007 (E_RNA) where: Base-Base interactions energy: -676.165 where: short stacking energy: -272.616 Base-Backbone interact. energy: -1.707 local terms energy: -292.152004 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1599.820260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.820260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.820260 (E_RNA) where: Base-Base interactions energy: -945.700 where: short stacking energy: -391.033 Base-Backbone interact. energy: -2.286 local terms energy: -408.835061 where: bonds (distance) C4'-P energy: -69.717 bonds (distance) P-C4' energy: -82.873 flat angles C4'-P-C4' energy: -81.360 flat angles P-C4'-P energy: -62.757 tors. eta vs tors. theta energy: -112.128 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1573.780556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.780556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.780556 (E_RNA) where: Base-Base interactions energy: -907.045 where: short stacking energy: -366.693 Base-Backbone interact. energy: -1.351 local terms energy: -422.384505 where: bonds (distance) C4'-P energy: -90.685 bonds (distance) P-C4' energy: -76.800 flat angles C4'-P-C4' energy: -78.374 flat angles P-C4'-P energy: -67.303 tors. eta vs tors. theta energy: -109.222 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1564.162355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.162355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.162355 (E_RNA) where: Base-Base interactions energy: -915.946 where: short stacking energy: -392.759 Base-Backbone interact. energy: -1.493 local terms energy: -403.723066 where: bonds (distance) C4'-P energy: -68.840 bonds (distance) P-C4' energy: -73.694 flat angles C4'-P-C4' energy: -90.312 flat angles P-C4'-P energy: -55.027 tors. eta vs tors. theta energy: -115.851 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1501.982135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.982135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.182135 (E_RNA) where: Base-Base interactions energy: -869.252 where: short stacking energy: -353.721 Base-Backbone interact. energy: 1.842 local terms energy: -389.772104 where: bonds (distance) C4'-P energy: -69.870 bonds (distance) P-C4' energy: -74.480 flat angles C4'-P-C4' energy: -82.614 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -110.401 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1482.768039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.768039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.968039 (E_RNA) where: Base-Base interactions energy: -860.107 where: short stacking energy: -361.665 Base-Backbone interact. energy: 1.131 local terms energy: -378.992188 where: bonds (distance) C4'-P energy: -63.013 bonds (distance) P-C4' energy: -76.217 flat angles C4'-P-C4' energy: -75.185 flat angles P-C4'-P energy: -64.811 tors. eta vs tors. theta energy: -99.767 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1372.894953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.894953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.094953 (E_RNA) where: Base-Base interactions energy: -785.210 where: short stacking energy: -317.047 Base-Backbone interact. energy: -1.242 local terms energy: -341.642836 where: bonds (distance) C4'-P energy: -66.309 bonds (distance) P-C4' energy: -70.701 flat angles C4'-P-C4' energy: -68.144 flat angles P-C4'-P energy: -52.434 tors. eta vs tors. theta energy: -84.054 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1343.168306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.168306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.568306 (E_RNA) where: Base-Base interactions energy: -755.545 where: short stacking energy: -307.132 Base-Backbone interact. energy: -0.938 local terms energy: -349.085063 where: bonds (distance) C4'-P energy: -65.484 bonds (distance) P-C4' energy: -67.102 flat angles C4'-P-C4' energy: -83.665 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -81.488 Dist. restrs. and SS energy: -237.600 (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: 408 Temperature: 1.250000 Total energy: -1303.882206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.882206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.682206 (E_RNA) where: Base-Base interactions energy: -724.115 where: short stacking energy: -300.658 Base-Backbone interact. energy: -1.820 local terms energy: -336.747176 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -72.269 flat angles C4'-P-C4' energy: -76.194 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -77.130 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1283.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.719744 (E_RNA) where: Base-Base interactions energy: -728.637 where: short stacking energy: -295.617 Base-Backbone interact. energy: 1.992 local terms energy: -316.075409 where: bonds (distance) C4'-P energy: -60.093 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -64.724 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -83.626 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1193.380464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.380464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.580464 (E_RNA) where: Base-Base interactions energy: -690.762 where: short stacking energy: -275.608 Base-Backbone interact. energy: -0.813 local terms energy: -266.006015 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -60.684 flat angles P-C4'-P energy: -47.678 tors. eta vs tors. theta energy: -61.981 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1584.182894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.182894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.182894 (E_RNA) where: Base-Base interactions energy: -927.580 where: short stacking energy: -386.254 Base-Backbone interact. energy: 2.417 local terms energy: -416.019119 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -68.304 flat angles C4'-P-C4' energy: -86.401 flat angles P-C4'-P energy: -68.911 tors. eta vs tors. theta energy: -117.775 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1574.319762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.319762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.119762 (E_RNA) where: Base-Base interactions energy: -925.041 where: short stacking energy: -398.141 Base-Backbone interact. energy: -1.802 local terms energy: -406.276700 where: bonds (distance) C4'-P energy: -66.473 bonds (distance) P-C4' energy: -73.127 flat angles C4'-P-C4' energy: -89.329 flat angles P-C4'-P energy: -60.131 tors. eta vs tors. theta energy: -117.217 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1547.514835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.514835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.514835 (E_RNA) where: Base-Base interactions energy: -901.578 where: short stacking energy: -385.299 Base-Backbone interact. energy: -1.855 local terms energy: -401.081902 where: bonds (distance) C4'-P energy: -74.087 bonds (distance) P-C4' energy: -66.243 flat angles C4'-P-C4' energy: -87.294 flat angles P-C4'-P energy: -64.480 tors. eta vs tors. theta energy: -108.978 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1519.552533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.552533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.352533 (E_RNA) where: Base-Base interactions energy: -877.835 where: short stacking energy: -386.613 Base-Backbone interact. energy: -3.371 local terms energy: -397.145634 where: bonds (distance) C4'-P energy: -67.914 bonds (distance) P-C4' energy: -75.296 flat angles C4'-P-C4' energy: -82.700 flat angles P-C4'-P energy: -55.969 tors. eta vs tors. theta energy: -115.267 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1485.850296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.850296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.050296 (E_RNA) where: Base-Base interactions energy: -851.093 where: short stacking energy: -359.768 Base-Backbone interact. energy: -2.622 local terms energy: -387.335303 where: bonds (distance) C4'-P energy: -76.618 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -78.756 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -110.268 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1379.132333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.132333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.532333 (E_RNA) where: Base-Base interactions energy: -777.014 where: short stacking energy: -308.855 Base-Backbone interact. energy: -4.793 local terms energy: -359.725264 where: bonds (distance) C4'-P energy: -67.976 bonds (distance) P-C4' energy: -72.362 flat angles C4'-P-C4' energy: -72.396 flat angles P-C4'-P energy: -56.857 tors. eta vs tors. theta energy: -90.133 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1359.553495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.553495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.753495 (E_RNA) where: Base-Base interactions energy: -767.609 where: short stacking energy: -309.281 Base-Backbone interact. energy: 0.026 local terms energy: -356.170634 where: bonds (distance) C4'-P energy: -79.482 bonds (distance) P-C4' energy: -64.549 flat angles C4'-P-C4' energy: -73.478 flat angles P-C4'-P energy: -57.352 tors. eta vs tors. theta energy: -81.309 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1296.843937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.843937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.243937 (E_RNA) where: Base-Base interactions energy: -735.504 where: short stacking energy: -318.583 Base-Backbone interact. energy: 0.361 local terms energy: -324.100867 where: bonds (distance) C4'-P energy: -67.237 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -79.638 flat angles P-C4'-P energy: -44.886 tors. eta vs tors. theta energy: -79.345 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1288.697126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.697126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.297126 (E_RNA) where: Base-Base interactions energy: -726.055 where: short stacking energy: -285.795 Base-Backbone interact. energy: -3.647 local terms energy: -319.595385 where: bonds (distance) C4'-P energy: -61.906 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -45.357 tors. eta vs tors. theta energy: -80.784 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1186.400937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.400937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.000937 (E_RNA) where: Base-Base interactions energy: -666.891 where: short stacking energy: -265.053 Base-Backbone interact. energy: 1.552 local terms energy: -281.662683 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -64.857 flat angles C4'-P-C4' energy: -65.041 flat angles P-C4'-P energy: -44.517 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1584.596902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.596902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.796902 (E_RNA) where: Base-Base interactions energy: -929.268 where: short stacking energy: -388.907 Base-Backbone interact. energy: -4.333 local terms energy: -406.195577 where: bonds (distance) C4'-P energy: -78.733 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -92.157 flat angles P-C4'-P energy: -64.256 tors. eta vs tors. theta energy: -106.017 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1564.889085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.889085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.089085 (E_RNA) where: Base-Base interactions energy: -898.302 where: short stacking energy: -386.213 Base-Backbone interact. energy: -0.857 local terms energy: -420.930146 where: bonds (distance) C4'-P energy: -77.532 bonds (distance) P-C4' energy: -78.259 flat angles C4'-P-C4' energy: -91.433 flat angles P-C4'-P energy: -56.401 tors. eta vs tors. theta energy: -117.305 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1542.265355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.265355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.865355 (E_RNA) where: Base-Base interactions energy: -896.572 where: short stacking energy: -376.518 Base-Backbone interact. energy: -5.131 local terms energy: -401.162169 where: bonds (distance) C4'-P energy: -81.517 bonds (distance) P-C4' energy: -75.637 flat angles C4'-P-C4' energy: -84.663 flat angles P-C4'-P energy: -53.833 tors. eta vs tors. theta energy: -105.513 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1529.724722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.724722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.924722 (E_RNA) where: Base-Base interactions energy: -877.591 where: short stacking energy: -367.494 Base-Backbone interact. energy: -3.624 local terms energy: -403.709882 where: bonds (distance) C4'-P energy: -72.427 bonds (distance) P-C4' energy: -69.690 flat angles C4'-P-C4' energy: -90.468 flat angles P-C4'-P energy: -64.819 tors. eta vs tors. theta energy: -106.306 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1481.714908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.714908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.514908 (E_RNA) where: Base-Base interactions energy: -851.308 where: short stacking energy: -342.509 Base-Backbone interact. energy: -2.897 local terms energy: -386.309836 where: bonds (distance) C4'-P energy: -73.121 bonds (distance) P-C4' energy: -70.109 flat angles C4'-P-C4' energy: -88.145 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -106.484 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1374.550511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.550511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.550511 (E_RNA) where: Base-Base interactions energy: -783.917 where: short stacking energy: -336.341 Base-Backbone interact. energy: -3.355 local terms energy: -344.278925 where: bonds (distance) C4'-P energy: -50.349 bonds (distance) P-C4' energy: -66.391 flat angles C4'-P-C4' energy: -82.117 flat angles P-C4'-P energy: -52.162 tors. eta vs tors. theta energy: -93.260 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1371.535956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.535956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.935956 (E_RNA) where: Base-Base interactions energy: -789.313 where: short stacking energy: -333.465 Base-Backbone interact. energy: -2.749 local terms energy: -341.874295 where: bonds (distance) C4'-P energy: -70.673 bonds (distance) P-C4' energy: -64.450 flat angles C4'-P-C4' energy: -78.680 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -83.879 Dist. restrs. and SS energy: -237.600 (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: 410 Temperature: 1.250000 Total energy: -1334.280198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.280198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.680198 (E_RNA) where: Base-Base interactions energy: -749.932 where: short stacking energy: -309.216 Base-Backbone interact. energy: 1.145 local terms energy: -347.892744 where: bonds (distance) C4'-P energy: -70.692 bonds (distance) P-C4' energy: -73.955 flat angles C4'-P-C4' energy: -72.022 flat angles P-C4'-P energy: -56.169 tors. eta vs tors. theta energy: -75.056 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1272.652874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.652874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.652874 (E_RNA) where: Base-Base interactions energy: -709.709 where: short stacking energy: -283.307 Base-Backbone interact. energy: -2.608 local terms energy: -317.335258 where: bonds (distance) C4'-P energy: -64.916 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -77.496 flat angles P-C4'-P energy: -46.858 tors. eta vs tors. theta energy: -80.964 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1220.652722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.652722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.452722 (E_RNA) where: Base-Base interactions energy: -682.552 where: short stacking energy: -281.350 Base-Backbone interact. energy: -1.498 local terms energy: -295.402935 where: bonds (distance) C4'-P energy: -59.073 bonds (distance) P-C4' energy: -67.553 flat angles C4'-P-C4' energy: -67.658 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -62.538 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1588.412989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.412989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.612989 (E_RNA) where: Base-Base interactions energy: -928.924 where: short stacking energy: -398.142 Base-Backbone interact. energy: -1.814 local terms energy: -412.875049 where: bonds (distance) C4'-P energy: -85.130 bonds (distance) P-C4' energy: -66.243 flat angles C4'-P-C4' energy: -89.840 flat angles P-C4'-P energy: -61.157 tors. eta vs tors. theta energy: -110.505 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1570.869426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.869426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.469426 (E_RNA) where: Base-Base interactions energy: -906.700 where: short stacking energy: -390.808 Base-Backbone interact. energy: -1.722 local terms energy: -423.047675 where: bonds (distance) C4'-P energy: -84.382 bonds (distance) P-C4' energy: -77.390 flat angles C4'-P-C4' energy: -85.161 flat angles P-C4'-P energy: -58.703 tors. eta vs tors. theta energy: -117.411 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1529.126870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.126870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.726870 (E_RNA) where: Base-Base interactions energy: -891.586 where: short stacking energy: -374.577 Base-Backbone interact. energy: -1.856 local terms energy: -396.285222 where: bonds (distance) C4'-P energy: -78.450 bonds (distance) P-C4' energy: -65.524 flat angles C4'-P-C4' energy: -82.720 flat angles P-C4'-P energy: -61.231 tors. eta vs tors. theta energy: -108.361 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1488.257541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.257541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.657541 (E_RNA) where: Base-Base interactions energy: -863.931 where: short stacking energy: -366.306 Base-Backbone interact. energy: -0.060 local terms energy: -386.666558 where: bonds (distance) C4'-P energy: -75.165 bonds (distance) P-C4' energy: -81.123 flat angles C4'-P-C4' energy: -78.289 flat angles P-C4'-P energy: -52.745 tors. eta vs tors. theta energy: -99.344 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1535.842796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.842796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.442796 (E_RNA) where: Base-Base interactions energy: -881.576 where: short stacking energy: -383.809 Base-Backbone interact. energy: -3.349 local terms energy: -411.518109 where: bonds (distance) C4'-P energy: -74.215 bonds (distance) P-C4' energy: -71.822 flat angles C4'-P-C4' energy: -87.079 flat angles P-C4'-P energy: -63.522 tors. eta vs tors. theta energy: -114.879 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1394.448780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.448780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.048780 (E_RNA) where: Base-Base interactions energy: -780.511 where: short stacking energy: -324.831 Base-Backbone interact. energy: -3.753 local terms energy: -370.784501 where: bonds (distance) C4'-P energy: -77.821 bonds (distance) P-C4' energy: -72.499 flat angles C4'-P-C4' energy: -71.318 flat angles P-C4'-P energy: -52.790 tors. eta vs tors. theta energy: -96.355 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1333.250347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.250347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.850347 (E_RNA) where: Base-Base interactions energy: -757.133 where: short stacking energy: -305.672 Base-Backbone interact. energy: -1.825 local terms energy: -334.892705 where: bonds (distance) C4'-P energy: -70.061 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -42.191 tors. eta vs tors. theta energy: -90.254 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1285.334073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.334073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.934073 (E_RNA) where: Base-Base interactions energy: -731.311 where: short stacking energy: -302.961 Base-Backbone interact. energy: -2.636 local terms energy: -311.987167 where: bonds (distance) C4'-P energy: -61.419 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -85.051 Dist. restrs. and SS energy: -239.400 (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: 411 Temperature: 1.300000 Total energy: -1312.293549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.293549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.293549 (E_RNA) where: Base-Base interactions energy: -733.739 where: short stacking energy: -313.263 Base-Backbone interact. energy: -0.698 local terms energy: -334.856527 where: bonds (distance) C4'-P energy: -67.432 bonds (distance) P-C4' energy: -74.313 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -81.260 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1196.206790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.206790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.206790 (E_RNA) where: Base-Base interactions energy: -677.678 where: short stacking energy: -280.840 Base-Backbone interact. energy: 4.560 local terms energy: -289.088914 where: bonds (distance) C4'-P energy: -57.893 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -64.908 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -87.969 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1614.125161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.125161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.325161 (E_RNA) where: Base-Base interactions energy: -944.942 where: short stacking energy: -420.306 Base-Backbone interact. energy: -1.021 local terms energy: -423.361545 where: bonds (distance) C4'-P energy: -79.445 bonds (distance) P-C4' energy: -79.202 flat angles C4'-P-C4' energy: -84.412 flat angles P-C4'-P energy: -62.111 tors. eta vs tors. theta energy: -118.192 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1563.953147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.953147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.553147 (E_RNA) where: Base-Base interactions energy: -914.486 where: short stacking energy: -390.533 Base-Backbone interact. energy: -2.389 local terms energy: -407.678304 where: bonds (distance) C4'-P energy: -80.255 bonds (distance) P-C4' energy: -75.156 flat angles C4'-P-C4' energy: -86.500 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -109.349 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1539.800856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.800856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.000856 (E_RNA) where: Base-Base interactions energy: -896.774 where: short stacking energy: -377.234 Base-Backbone interact. energy: -1.448 local terms energy: -405.778944 where: bonds (distance) C4'-P energy: -67.634 bonds (distance) P-C4' energy: -80.391 flat angles C4'-P-C4' energy: -87.021 flat angles P-C4'-P energy: -59.155 tors. eta vs tors. theta energy: -111.578 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1499.031039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.031039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.031039 (E_RNA) where: Base-Base interactions energy: -871.947 where: short stacking energy: -368.552 Base-Backbone interact. energy: -2.198 local terms energy: -381.886177 where: bonds (distance) C4'-P energy: -74.330 bonds (distance) P-C4' energy: -60.958 flat angles C4'-P-C4' energy: -77.987 flat angles P-C4'-P energy: -55.132 tors. eta vs tors. theta energy: -113.479 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1477.071379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.071379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.471379 (E_RNA) where: Base-Base interactions energy: -848.674 where: short stacking energy: -353.536 Base-Backbone interact. energy: -1.933 local terms energy: -388.863924 where: bonds (distance) C4'-P energy: -72.467 bonds (distance) P-C4' energy: -68.920 flat angles C4'-P-C4' energy: -83.265 flat angles P-C4'-P energy: -56.223 tors. eta vs tors. theta energy: -107.989 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1377.434487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.434487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.634487 (E_RNA) where: Base-Base interactions energy: -778.977 where: short stacking energy: -320.231 Base-Backbone interact. energy: -3.730 local terms energy: -349.927071 where: bonds (distance) C4'-P energy: -76.096 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -80.850 flat angles P-C4'-P energy: -45.591 tors. eta vs tors. theta energy: -86.721 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1339.442867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.442867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.842867 (E_RNA) where: Base-Base interactions energy: -764.529 where: short stacking energy: -314.776 Base-Backbone interact. energy: -2.109 local terms energy: -335.204549 where: bonds (distance) C4'-P energy: -57.988 bonds (distance) P-C4' energy: -56.654 flat angles C4'-P-C4' energy: -82.008 flat angles P-C4'-P energy: -50.171 tors. eta vs tors. theta energy: -88.383 Dist. restrs. and SS energy: -237.600 (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: 412 Temperature: 1.250000 Total energy: -1318.182424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.182424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.582424 (E_RNA) where: Base-Base interactions energy: -747.302 where: short stacking energy: -314.966 Base-Backbone interact. energy: -2.177 local terms energy: -331.103154 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -74.989 flat angles C4'-P-C4' energy: -84.157 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -83.317 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1248.981911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.981911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.981911 (E_RNA) where: Base-Base interactions energy: -710.655 where: short stacking energy: -283.143 Base-Backbone interact. energy: 3.190 local terms energy: -298.517630 where: bonds (distance) C4'-P energy: -58.005 bonds (distance) P-C4' energy: -54.704 flat angles C4'-P-C4' energy: -70.236 flat angles P-C4'-P energy: -40.968 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1209.112674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.112674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.312674 (E_RNA) where: Base-Base interactions energy: -677.067 where: short stacking energy: -265.329 Base-Backbone interact. energy: -0.694 local terms energy: -295.552077 where: bonds (distance) C4'-P energy: -61.384 bonds (distance) P-C4' energy: -69.691 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -41.359 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1610.902396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.902396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.902396 (E_RNA) where: Base-Base interactions energy: -939.874 where: short stacking energy: -412.792 Base-Backbone interact. energy: -3.405 local terms energy: -424.623298 where: bonds (distance) C4'-P energy: -84.115 bonds (distance) P-C4' energy: -83.595 flat angles C4'-P-C4' energy: -86.571 flat angles P-C4'-P energy: -54.514 tors. eta vs tors. theta energy: -115.827 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1561.577835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.577835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.777835 (E_RNA) where: Base-Base interactions energy: -918.988 where: short stacking energy: -394.953 Base-Backbone interact. energy: -0.989 local terms energy: -396.801005 where: bonds (distance) C4'-P energy: -77.575 bonds (distance) P-C4' energy: -70.747 flat angles C4'-P-C4' energy: -85.991 flat angles P-C4'-P energy: -54.401 tors. eta vs tors. theta energy: -108.087 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1541.331188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.331188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.331188 (E_RNA) where: Base-Base interactions energy: -912.485 where: short stacking energy: -364.691 Base-Backbone interact. energy: -0.734 local terms energy: -385.112140 where: bonds (distance) C4'-P energy: -70.514 bonds (distance) P-C4' energy: -76.267 flat angles C4'-P-C4' energy: -84.659 flat angles P-C4'-P energy: -51.427 tors. eta vs tors. theta energy: -102.245 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1531.646631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.646631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.646631 (E_RNA) where: Base-Base interactions energy: -894.185 where: short stacking energy: -378.975 Base-Backbone interact. energy: -1.971 local terms energy: -392.491081 where: bonds (distance) C4'-P energy: -68.971 bonds (distance) P-C4' energy: -75.313 flat angles C4'-P-C4' energy: -84.960 flat angles P-C4'-P energy: -50.245 tors. eta vs tors. theta energy: -113.002 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1464.151879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.151879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.751879 (E_RNA) where: Base-Base interactions energy: -838.942 where: short stacking energy: -342.017 Base-Backbone interact. energy: -1.198 local terms energy: -384.611636 where: bonds (distance) C4'-P energy: -75.588 bonds (distance) P-C4' energy: -72.309 flat angles C4'-P-C4' energy: -84.149 flat angles P-C4'-P energy: -50.775 tors. eta vs tors. theta energy: -101.791 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1381.910230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.910230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.510230 (E_RNA) where: Base-Base interactions energy: -780.599 where: short stacking energy: -320.216 Base-Backbone interact. energy: -2.198 local terms energy: -359.713615 where: bonds (distance) C4'-P energy: -75.568 bonds (distance) P-C4' energy: -72.940 flat angles C4'-P-C4' energy: -75.797 flat angles P-C4'-P energy: -54.368 tors. eta vs tors. theta energy: -81.040 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1342.181355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.181355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.181355 (E_RNA) where: Base-Base interactions energy: -762.426 where: short stacking energy: -319.067 Base-Backbone interact. energy: -3.584 local terms energy: -333.171431 where: bonds (distance) C4'-P energy: -59.022 bonds (distance) P-C4' energy: -64.713 flat angles C4'-P-C4' energy: -79.569 flat angles P-C4'-P energy: -48.596 tors. eta vs tors. theta energy: -81.271 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1316.780715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.780715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.980715 (E_RNA) where: Base-Base interactions energy: -754.546 where: short stacking energy: -305.220 Base-Backbone interact. energy: -2.201 local terms energy: -324.233752 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -63.936 flat angles C4'-P-C4' energy: -71.134 flat angles P-C4'-P energy: -52.155 tors. eta vs tors. theta energy: -86.150 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1251.386940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.386940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.786940 (E_RNA) where: Base-Base interactions energy: -697.778 where: short stacking energy: -289.292 Base-Backbone interact. energy: -0.350 local terms energy: -315.659254 where: bonds (distance) C4'-P energy: -73.950 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -69.388 flat angles P-C4'-P energy: -47.900 tors. eta vs tors. theta energy: -67.616 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1261.494333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.494333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.894333 (E_RNA) where: Base-Base interactions energy: -721.679 where: short stacking energy: -296.864 Base-Backbone interact. energy: -0.392 local terms energy: -310.823554 where: bonds (distance) C4'-P energy: -64.427 bonds (distance) P-C4' energy: -59.949 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -72.128 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1616.376563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.376563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.576563 (E_RNA) where: Base-Base interactions energy: -948.223 where: short stacking energy: -405.656 Base-Backbone interact. energy: -1.661 local terms energy: -421.692436 where: bonds (distance) C4'-P energy: -85.343 bonds (distance) P-C4' energy: -81.545 flat angles C4'-P-C4' energy: -80.258 flat angles P-C4'-P energy: -52.646 tors. eta vs tors. theta energy: -121.900 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1562.068331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.068331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.268331 (E_RNA) where: Base-Base interactions energy: -919.507 where: short stacking energy: -398.915 Base-Backbone interact. energy: -4.205 local terms energy: -393.555748 where: bonds (distance) C4'-P energy: -63.888 bonds (distance) P-C4' energy: -78.204 flat angles C4'-P-C4' energy: -82.527 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -116.018 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1527.592736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.592736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.192736 (E_RNA) where: Base-Base interactions energy: -895.122 where: short stacking energy: -378.105 Base-Backbone interact. energy: -1.498 local terms energy: -391.572393 where: bonds (distance) C4'-P energy: -67.172 bonds (distance) P-C4' energy: -79.168 flat angles C4'-P-C4' energy: -79.048 flat angles P-C4'-P energy: -57.028 tors. eta vs tors. theta energy: -109.156 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -1527.927394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.927394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.527394 (E_RNA) where: Base-Base interactions energy: -913.394 where: short stacking energy: -386.438 Base-Backbone interact. energy: -0.253 local terms energy: -374.880481 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -60.284 flat angles C4'-P-C4' energy: -79.593 flat angles P-C4'-P energy: -59.880 tors. eta vs tors. theta energy: -112.880 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1480.839551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.839551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.039551 (E_RNA) where: Base-Base interactions energy: -847.435 where: short stacking energy: -365.073 Base-Backbone interact. energy: -1.596 local terms energy: -387.009315 where: bonds (distance) C4'-P energy: -65.984 bonds (distance) P-C4' energy: -69.193 flat angles C4'-P-C4' energy: -80.323 flat angles P-C4'-P energy: -62.277 tors. eta vs tors. theta energy: -109.232 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1380.390996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.390996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.590996 (E_RNA) where: Base-Base interactions energy: -779.973 where: short stacking energy: -341.452 Base-Backbone interact. energy: -2.837 local terms energy: -352.780935 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -67.037 flat angles C4'-P-C4' energy: -75.616 flat angles P-C4'-P energy: -55.953 tors. eta vs tors. theta energy: -87.755 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1303.810384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.810384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.210384 (E_RNA) where: Base-Base interactions energy: -738.272 where: short stacking energy: -309.643 Base-Backbone interact. energy: 1.072 local terms energy: -329.010382 where: bonds (distance) C4'-P energy: -62.428 bonds (distance) P-C4' energy: -71.285 flat angles C4'-P-C4' energy: -72.718 flat angles P-C4'-P energy: -42.321 tors. eta vs tors. theta energy: -80.258 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1290.486925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.486925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.286925 (E_RNA) where: Base-Base interactions energy: -720.655 where: short stacking energy: -291.958 Base-Backbone interact. energy: -1.838 local terms energy: -326.794093 where: bonds (distance) C4'-P energy: -70.499 bonds (distance) P-C4' energy: -77.243 flat angles C4'-P-C4' energy: -66.333 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -78.678 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1237.420858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.420858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.420858 (E_RNA) where: Base-Base interactions energy: -685.374 where: short stacking energy: -273.907 Base-Backbone interact. energy: -1.616 local terms energy: -307.431384 where: bonds (distance) C4'-P energy: -63.899 bonds (distance) P-C4' energy: -68.228 flat angles C4'-P-C4' energy: -60.062 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1223.696119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.696119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.696119 (E_RNA) where: Base-Base interactions energy: -678.066 where: short stacking energy: -261.908 Base-Backbone interact. energy: -0.581 local terms energy: -311.048891 where: bonds (distance) C4'-P energy: -59.407 bonds (distance) P-C4' energy: -59.166 flat angles C4'-P-C4' energy: -75.282 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1615.635789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.635789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.635789 (E_RNA) where: Base-Base interactions energy: -948.887 where: short stacking energy: -420.595 Base-Backbone interact. energy: -4.350 local terms energy: -419.398679 where: bonds (distance) C4'-P energy: -68.601 bonds (distance) P-C4' energy: -85.792 flat angles C4'-P-C4' energy: -86.613 flat angles P-C4'-P energy: -56.288 tors. eta vs tors. theta energy: -122.105 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1544.398445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.398445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.198445 (E_RNA) where: Base-Base interactions energy: -908.307 where: short stacking energy: -380.499 Base-Backbone interact. energy: 0.769 local terms energy: -395.659894 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -80.799 flat angles C4'-P-C4' energy: -91.766 flat angles P-C4'-P energy: -52.694 tors. eta vs tors. theta energy: -108.405 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1509.059515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.059515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.859515 (E_RNA) where: Base-Base interactions energy: -870.187 where: short stacking energy: -378.728 Base-Backbone interact. energy: -3.268 local terms energy: -394.404342 where: bonds (distance) C4'-P energy: -69.407 bonds (distance) P-C4' energy: -69.377 flat angles C4'-P-C4' energy: -90.264 flat angles P-C4'-P energy: -56.513 tors. eta vs tors. theta energy: -108.843 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1504.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.411959 (E_RNA) where: Base-Base interactions energy: -874.050 where: short stacking energy: -371.545 Base-Backbone interact. energy: -3.168 local terms energy: -386.194233 where: bonds (distance) C4'-P energy: -58.093 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -91.890 flat angles P-C4'-P energy: -61.022 tors. eta vs tors. theta energy: -106.672 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1461.138393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.138393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.938393 (E_RNA) where: Base-Base interactions energy: -836.108 where: short stacking energy: -341.355 Base-Backbone interact. energy: -4.221 local terms energy: -379.609555 where: bonds (distance) C4'-P energy: -75.097 bonds (distance) P-C4' energy: -68.655 flat angles C4'-P-C4' energy: -77.485 flat angles P-C4'-P energy: -57.378 tors. eta vs tors. theta energy: -100.995 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1373.422066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.422066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.422066 (E_RNA) where: Base-Base interactions energy: -786.788 where: short stacking energy: -332.206 Base-Backbone interact. energy: 0.088 local terms energy: -343.721522 where: bonds (distance) C4'-P energy: -63.762 bonds (distance) P-C4' energy: -69.661 flat angles C4'-P-C4' energy: -71.650 flat angles P-C4'-P energy: -51.884 tors. eta vs tors. theta energy: -86.765 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1365.361846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.361846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.161846 (E_RNA) where: Base-Base interactions energy: -783.318 where: short stacking energy: -319.652 Base-Backbone interact. energy: 6.144 local terms energy: -346.987450 where: bonds (distance) C4'-P energy: -69.344 bonds (distance) P-C4' energy: -66.862 flat angles C4'-P-C4' energy: -69.254 flat angles P-C4'-P energy: -49.353 tors. eta vs tors. theta energy: -92.175 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1313.749001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.749001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.149001 (E_RNA) where: Base-Base interactions energy: -771.902 where: short stacking energy: -306.600 Base-Backbone interact. energy: 0.449 local terms energy: -304.696946 where: bonds (distance) C4'-P energy: -72.444 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -79.290 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1280.737456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.737456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.337456 (E_RNA) where: Base-Base interactions energy: -742.861 where: short stacking energy: -306.416 Base-Backbone interact. energy: 0.356 local terms energy: -298.832353 where: bonds (distance) C4'-P energy: -60.660 bonds (distance) P-C4' energy: -53.127 flat angles C4'-P-C4' energy: -68.441 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1231.958106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.958106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.758106 (E_RNA) where: Base-Base interactions energy: -669.798 where: short stacking energy: -258.982 Base-Backbone interact. energy: 2.380 local terms energy: -323.340001 where: bonds (distance) C4'-P energy: -78.308 bonds (distance) P-C4' energy: -66.481 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1594.475447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.475447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.675447 (E_RNA) where: Base-Base interactions energy: -944.910 where: short stacking energy: -406.366 Base-Backbone interact. energy: -1.724 local terms energy: -403.042200 where: bonds (distance) C4'-P energy: -69.421 bonds (distance) P-C4' energy: -75.380 flat angles C4'-P-C4' energy: -86.064 flat angles P-C4'-P energy: -52.568 tors. eta vs tors. theta energy: -119.609 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1547.226432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.226432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.426432 (E_RNA) where: Base-Base interactions energy: -889.716 where: short stacking energy: -390.151 Base-Backbone interact. energy: -0.325 local terms energy: -412.385503 where: bonds (distance) C4'-P energy: -73.675 bonds (distance) P-C4' energy: -73.732 flat angles C4'-P-C4' energy: -87.338 flat angles P-C4'-P energy: -60.573 tors. eta vs tors. theta energy: -117.068 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1535.685284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.685284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.885284 (E_RNA) where: Base-Base interactions energy: -893.120 where: short stacking energy: -384.386 Base-Backbone interact. energy: -1.014 local terms energy: -396.750672 where: bonds (distance) C4'-P energy: -73.985 bonds (distance) P-C4' energy: -71.134 flat angles C4'-P-C4' energy: -83.187 flat angles P-C4'-P energy: -60.337 tors. eta vs tors. theta energy: -108.108 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1478.010795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.010795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.610795 (E_RNA) where: Base-Base interactions energy: -849.767 where: short stacking energy: -356.405 Base-Backbone interact. energy: 2.065 local terms energy: -390.908845 where: bonds (distance) C4'-P energy: -73.490 bonds (distance) P-C4' energy: -66.769 flat angles C4'-P-C4' energy: -88.950 flat angles P-C4'-P energy: -62.598 tors. eta vs tors. theta energy: -99.102 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1491.808212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.808212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.008212 (E_RNA) where: Base-Base interactions energy: -866.475 where: short stacking energy: -344.663 Base-Backbone interact. energy: -1.866 local terms energy: -378.666549 where: bonds (distance) C4'-P energy: -72.325 bonds (distance) P-C4' energy: -66.930 flat angles C4'-P-C4' energy: -75.969 flat angles P-C4'-P energy: -56.978 tors. eta vs tors. theta energy: -106.464 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1387.132970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.132970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.132970 (E_RNA) where: Base-Base interactions energy: -802.365 where: short stacking energy: -358.594 Base-Backbone interact. energy: -0.920 local terms energy: -340.847710 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -80.428 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -96.034 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1340.192262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.192262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.792262 (E_RNA) where: Base-Base interactions energy: -747.582 where: short stacking energy: -315.963 Base-Backbone interact. energy: -1.646 local terms energy: -351.564197 where: bonds (distance) C4'-P energy: -77.705 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -80.443 flat angles P-C4'-P energy: -52.620 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1303.351342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.351342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.951342 (E_RNA) where: Base-Base interactions energy: -718.520 where: short stacking energy: -301.750 Base-Backbone interact. energy: 0.057 local terms energy: -345.488528 where: bonds (distance) C4'-P energy: -66.970 bonds (distance) P-C4' energy: -68.893 flat angles C4'-P-C4' energy: -83.555 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1296.721263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.721263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.721263 (E_RNA) where: Base-Base interactions energy: -721.957 where: short stacking energy: -296.920 Base-Backbone interact. energy: -0.678 local terms energy: -331.086932 where: bonds (distance) C4'-P energy: -59.824 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -84.493 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -86.984 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1229.844004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.844004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.044004 (E_RNA) where: Base-Base interactions energy: -695.217 where: short stacking energy: -271.786 Base-Backbone interact. energy: -3.159 local terms energy: -295.667418 where: bonds (distance) C4'-P energy: -63.005 bonds (distance) P-C4' energy: -65.499 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -45.682 tors. eta vs tors. theta energy: -62.740 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1586.330430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.330430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.330430 (E_RNA) where: Base-Base interactions energy: -929.114 where: short stacking energy: -384.197 Base-Backbone interact. energy: -2.798 local terms energy: -411.419158 where: bonds (distance) C4'-P energy: -71.066 bonds (distance) P-C4' energy: -79.605 flat angles C4'-P-C4' energy: -88.061 flat angles P-C4'-P energy: -56.880 tors. eta vs tors. theta energy: -115.807 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1589.718276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.718276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.718276 (E_RNA) where: Base-Base interactions energy: -938.842 where: short stacking energy: -412.337 Base-Backbone interact. energy: -2.586 local terms energy: -405.290222 where: bonds (distance) C4'-P energy: -76.397 bonds (distance) P-C4' energy: -77.447 flat angles C4'-P-C4' energy: -82.084 flat angles P-C4'-P energy: -57.638 tors. eta vs tors. theta energy: -111.724 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1510.729324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.729324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.929324 (E_RNA) where: Base-Base interactions energy: -869.267 where: short stacking energy: -351.193 Base-Backbone interact. energy: -6.125 local terms energy: -390.537147 where: bonds (distance) C4'-P energy: -77.049 bonds (distance) P-C4' energy: -67.235 flat angles C4'-P-C4' energy: -90.331 flat angles P-C4'-P energy: -50.218 tors. eta vs tors. theta energy: -105.705 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1499.385823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.385823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.385823 (E_RNA) where: Base-Base interactions energy: -880.547 where: short stacking energy: -356.935 Base-Backbone interact. energy: -0.613 local terms energy: -375.225929 where: bonds (distance) C4'-P energy: -62.439 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -82.564 flat angles P-C4'-P energy: -63.744 tors. eta vs tors. theta energy: -96.894 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1472.883538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.883538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.683538 (E_RNA) where: Base-Base interactions energy: -861.090 where: short stacking energy: -351.870 Base-Backbone interact. energy: -0.493 local terms energy: -370.100878 where: bonds (distance) C4'-P energy: -71.468 bonds (distance) P-C4' energy: -66.296 flat angles C4'-P-C4' energy: -83.592 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -100.815 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1382.984858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.984858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.784858 (E_RNA) where: Base-Base interactions energy: -791.134 where: short stacking energy: -331.817 Base-Backbone interact. energy: -2.303 local terms energy: -348.348165 where: bonds (distance) C4'-P energy: -74.915 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -58.386 tors. eta vs tors. theta energy: -90.081 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1340.683001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.683001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.883001 (E_RNA) where: Base-Base interactions energy: -746.044 where: short stacking energy: -303.357 Base-Backbone interact. energy: 0.428 local terms energy: -350.267580 where: bonds (distance) C4'-P energy: -68.346 bonds (distance) P-C4' energy: -74.889 flat angles C4'-P-C4' energy: -75.339 flat angles P-C4'-P energy: -60.532 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1317.806966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.806966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.206966 (E_RNA) where: Base-Base interactions energy: -729.161 where: short stacking energy: -312.372 Base-Backbone interact. energy: 0.834 local terms energy: -351.879531 where: bonds (distance) C4'-P energy: -68.914 bonds (distance) P-C4' energy: -76.406 flat angles C4'-P-C4' energy: -78.067 flat angles P-C4'-P energy: -43.772 tors. eta vs tors. theta energy: -84.720 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1271.416933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.416933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.216933 (E_RNA) where: Base-Base interactions energy: -704.397 where: short stacking energy: -283.754 Base-Backbone interact. energy: -0.877 local terms energy: -324.943683 where: bonds (distance) C4'-P energy: -58.541 bonds (distance) P-C4' energy: -72.809 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -43.844 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1254.757645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.757645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.557645 (E_RNA) where: Base-Base interactions energy: -714.383 where: short stacking energy: -289.788 Base-Backbone interact. energy: -1.856 local terms energy: -297.318686 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -63.692 flat angles C4'-P-C4' energy: -68.277 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1610.579408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.579408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.579408 (E_RNA) where: Base-Base interactions energy: -951.902 where: short stacking energy: -411.905 Base-Backbone interact. energy: -1.061 local terms energy: -414.616602 where: bonds (distance) C4'-P energy: -75.800 bonds (distance) P-C4' energy: -80.335 flat angles C4'-P-C4' energy: -87.726 flat angles P-C4'-P energy: -53.928 tors. eta vs tors. theta energy: -116.827 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1575.501203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.501203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.101203 (E_RNA) where: Base-Base interactions energy: -915.050 where: short stacking energy: -390.519 Base-Backbone interact. energy: -5.565 local terms energy: -415.485701 where: bonds (distance) C4'-P energy: -76.198 bonds (distance) P-C4' energy: -76.717 flat angles C4'-P-C4' energy: -87.505 flat angles P-C4'-P energy: -60.450 tors. eta vs tors. theta energy: -114.616 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1541.397791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.397791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.597791 (E_RNA) where: Base-Base interactions energy: -880.926 where: short stacking energy: -380.308 Base-Backbone interact. energy: -1.371 local terms energy: -414.300700 where: bonds (distance) C4'-P energy: -73.770 bonds (distance) P-C4' energy: -82.591 flat angles C4'-P-C4' energy: -86.176 flat angles P-C4'-P energy: -57.170 tors. eta vs tors. theta energy: -114.593 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1517.504140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.504140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.304140 (E_RNA) where: Base-Base interactions energy: -898.981 where: short stacking energy: -378.229 Base-Backbone interact. energy: -0.545 local terms energy: -376.778698 where: bonds (distance) C4'-P energy: -73.191 bonds (distance) P-C4' energy: -68.522 flat angles C4'-P-C4' energy: -77.135 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -109.321 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1494.403006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.403006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.403006 (E_RNA) where: Base-Base interactions energy: -860.466 where: short stacking energy: -361.283 Base-Backbone interact. energy: -2.468 local terms energy: -388.468817 where: bonds (distance) C4'-P energy: -76.390 bonds (distance) P-C4' energy: -73.639 flat angles C4'-P-C4' energy: -81.394 flat angles P-C4'-P energy: -53.479 tors. eta vs tors. theta energy: -103.567 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1384.348453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.348453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.148453 (E_RNA) where: Base-Base interactions energy: -786.024 where: short stacking energy: -325.203 Base-Backbone interact. energy: -0.308 local terms energy: -356.816300 where: bonds (distance) C4'-P energy: -75.881 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -81.378 flat angles P-C4'-P energy: -58.081 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1342.367074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.367074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.567074 (E_RNA) where: Base-Base interactions energy: -754.329 where: short stacking energy: -328.208 Base-Backbone interact. energy: 0.135 local terms energy: -352.373025 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -71.289 flat angles C4'-P-C4' energy: -79.851 flat angles P-C4'-P energy: -57.811 tors. eta vs tors. theta energy: -91.418 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1316.207482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.207482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.007482 (E_RNA) where: Base-Base interactions energy: -731.853 where: short stacking energy: -284.590 Base-Backbone interact. energy: -4.422 local terms energy: -338.732383 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -67.250 flat angles C4'-P-C4' energy: -73.846 flat angles P-C4'-P energy: -59.236 tors. eta vs tors. theta energy: -81.018 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1276.590864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.590864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.190864 (E_RNA) where: Base-Base interactions energy: -705.043 where: short stacking energy: -272.942 Base-Backbone interact. energy: -0.963 local terms energy: -331.185097 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -72.402 flat angles C4'-P-C4' energy: -73.797 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1261.659083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.659083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.459083 (E_RNA) where: Base-Base interactions energy: -721.708 where: short stacking energy: -297.579 Base-Backbone interact. energy: 2.034 local terms energy: -300.784793 where: bonds (distance) C4'-P energy: -61.192 bonds (distance) P-C4' energy: -64.747 flat angles C4'-P-C4' energy: -63.217 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -68.820 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1574.832650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.832650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.832650 (E_RNA) where: Base-Base interactions energy: -920.822 where: short stacking energy: -382.822 Base-Backbone interact. energy: -0.854 local terms energy: -410.157047 where: bonds (distance) C4'-P energy: -75.765 bonds (distance) P-C4' energy: -83.161 flat angles C4'-P-C4' energy: -90.442 flat angles P-C4'-P energy: -49.777 tors. eta vs tors. theta energy: -111.012 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1587.279115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.279115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.679115 (E_RNA) where: Base-Base interactions energy: -941.501 where: short stacking energy: -411.229 Base-Backbone interact. energy: 1.752 local terms energy: -409.930509 where: bonds (distance) C4'-P energy: -76.248 bonds (distance) P-C4' energy: -74.720 flat angles C4'-P-C4' energy: -81.619 flat angles P-C4'-P energy: -58.924 tors. eta vs tors. theta energy: -118.419 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1540.748871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.748871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.748871 (E_RNA) where: Base-Base interactions energy: -887.104 where: short stacking energy: -390.666 Base-Backbone interact. energy: -1.114 local terms energy: -409.531112 where: bonds (distance) C4'-P energy: -73.934 bonds (distance) P-C4' energy: -78.524 flat angles C4'-P-C4' energy: -85.509 flat angles P-C4'-P energy: -64.329 tors. eta vs tors. theta energy: -107.235 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1499.946075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.946075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.546075 (E_RNA) where: Base-Base interactions energy: -866.209 where: short stacking energy: -377.175 Base-Backbone interact. energy: -1.595 local terms energy: -392.742376 where: bonds (distance) C4'-P energy: -78.481 bonds (distance) P-C4' energy: -79.012 flat angles C4'-P-C4' energy: -80.493 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -109.045 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1483.412992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.412992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.012992 (E_RNA) where: Base-Base interactions energy: -868.766 where: short stacking energy: -352.569 Base-Backbone interact. energy: -3.467 local terms energy: -371.779928 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -63.617 flat angles C4'-P-C4' energy: -87.907 flat angles P-C4'-P energy: -55.538 tors. eta vs tors. theta energy: -107.336 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1399.423386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.423386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.423386 (E_RNA) where: Base-Base interactions energy: -783.953 where: short stacking energy: -328.977 Base-Backbone interact. energy: -1.786 local terms energy: -370.684053 where: bonds (distance) C4'-P energy: -66.632 bonds (distance) P-C4' energy: -69.226 flat angles C4'-P-C4' energy: -79.347 flat angles P-C4'-P energy: -53.377 tors. eta vs tors. theta energy: -102.102 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1320.323904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.323904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.323904 (E_RNA) where: Base-Base interactions energy: -736.579 where: short stacking energy: -288.614 Base-Backbone interact. energy: -2.075 local terms energy: -338.669570 where: bonds (distance) C4'-P energy: -66.126 bonds (distance) P-C4' energy: -74.933 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -56.016 tors. eta vs tors. theta energy: -76.289 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1308.108346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.108346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.908346 (E_RNA) where: Base-Base interactions energy: -729.959 where: short stacking energy: -308.428 Base-Backbone interact. energy: -1.675 local terms energy: -335.273682 where: bonds (distance) C4'-P energy: -71.673 bonds (distance) P-C4' energy: -63.153 flat angles C4'-P-C4' energy: -74.094 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -81.108 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1289.901585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.901585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.301585 (E_RNA) where: Base-Base interactions energy: -712.282 where: short stacking energy: -293.454 Base-Backbone interact. energy: -1.460 local terms energy: -338.559722 where: bonds (distance) C4'-P energy: -73.413 bonds (distance) P-C4' energy: -76.817 flat angles C4'-P-C4' energy: -65.176 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -82.416 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1224.055259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.055259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.855259 (E_RNA) where: Base-Base interactions energy: -684.511 where: short stacking energy: -263.635 Base-Backbone interact. energy: -1.104 local terms energy: -297.240699 where: bonds (distance) C4'-P energy: -63.007 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -43.135 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1615.840682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.840682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1371.040682 (E_RNA) where: Base-Base interactions energy: -930.315 where: short stacking energy: -394.999 Base-Backbone interact. energy: -2.588 local terms energy: -438.137489 where: bonds (distance) C4'-P energy: -84.394 bonds (distance) P-C4' energy: -82.431 flat angles C4'-P-C4' energy: -85.571 flat angles P-C4'-P energy: -64.440 tors. eta vs tors. theta energy: -121.303 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1552.349409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.349409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.949409 (E_RNA) where: Base-Base interactions energy: -917.138 where: short stacking energy: -387.213 Base-Backbone interact. energy: 2.252 local terms energy: -398.063329 where: bonds (distance) C4'-P energy: -69.681 bonds (distance) P-C4' energy: -84.953 flat angles C4'-P-C4' energy: -81.048 flat angles P-C4'-P energy: -53.640 tors. eta vs tors. theta energy: -108.742 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1564.847229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.847229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.647229 (E_RNA) where: Base-Base interactions energy: -898.928 where: short stacking energy: -386.850 Base-Backbone interact. energy: -1.391 local terms energy: -423.328461 where: bonds (distance) C4'-P energy: -74.763 bonds (distance) P-C4' energy: -80.696 flat angles C4'-P-C4' energy: -86.386 flat angles P-C4'-P energy: -64.121 tors. eta vs tors. theta energy: -117.362 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1506.018425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.018425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.418425 (E_RNA) where: Base-Base interactions energy: -877.047 where: short stacking energy: -370.055 Base-Backbone interact. energy: 0.474 local terms energy: -391.845322 where: bonds (distance) C4'-P energy: -63.028 bonds (distance) P-C4' energy: -73.541 flat angles C4'-P-C4' energy: -86.313 flat angles P-C4'-P energy: -58.263 tors. eta vs tors. theta energy: -110.700 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1448.640361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.640361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.840361 (E_RNA) where: Base-Base interactions energy: -853.227 where: short stacking energy: -361.352 Base-Backbone interact. energy: -2.054 local terms energy: -348.558760 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -72.276 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -101.378 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1345.740884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.740884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.540884 (E_RNA) where: Base-Base interactions energy: -760.522 where: short stacking energy: -331.815 Base-Backbone interact. energy: 4.683 local terms energy: -348.701973 where: bonds (distance) C4'-P energy: -67.594 bonds (distance) P-C4' energy: -72.568 flat angles C4'-P-C4' energy: -74.728 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1326.015893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.015893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.615893 (E_RNA) where: Base-Base interactions energy: -759.242 where: short stacking energy: -321.377 Base-Backbone interact. energy: -0.918 local terms energy: -326.456590 where: bonds (distance) C4'-P energy: -67.532 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -80.129 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -86.557 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1323.819651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.819651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.819651 (E_RNA) where: Base-Base interactions energy: -739.429 where: short stacking energy: -315.492 Base-Backbone interact. energy: 0.180 local terms energy: -341.570194 where: bonds (distance) C4'-P energy: -66.122 bonds (distance) P-C4' energy: -72.962 flat angles C4'-P-C4' energy: -74.242 flat angles P-C4'-P energy: -49.776 tors. eta vs tors. theta energy: -78.468 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1274.812406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.812406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.612406 (E_RNA) where: Base-Base interactions energy: -718.959 where: short stacking energy: -293.021 Base-Backbone interact. energy: -1.161 local terms energy: -322.492561 where: bonds (distance) C4'-P energy: -66.655 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -66.823 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -80.472 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1274.115814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.115814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.715814 (E_RNA) where: Base-Base interactions energy: -710.146 where: short stacking energy: -300.813 Base-Backbone interact. energy: 6.108 local terms energy: -330.677817 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -65.966 flat angles C4'-P-C4' energy: -80.482 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -82.493 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1605.841056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.841056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.041056 (E_RNA) where: Base-Base interactions energy: -931.564 where: short stacking energy: -402.710 Base-Backbone interact. energy: -4.654 local terms energy: -424.823384 where: bonds (distance) C4'-P energy: -80.549 bonds (distance) P-C4' energy: -71.995 flat angles C4'-P-C4' energy: -91.713 flat angles P-C4'-P energy: -64.466 tors. eta vs tors. theta energy: -116.101 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1580.225189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.225189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.225189 (E_RNA) where: Base-Base interactions energy: -902.191 where: short stacking energy: -387.757 Base-Backbone interact. energy: -5.608 local terms energy: -429.426408 where: bonds (distance) C4'-P energy: -73.664 bonds (distance) P-C4' energy: -82.845 flat angles C4'-P-C4' energy: -91.774 flat angles P-C4'-P energy: -60.215 tors. eta vs tors. theta energy: -120.928 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1524.682074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.682074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.682074 (E_RNA) where: Base-Base interactions energy: -901.574 where: short stacking energy: -371.495 Base-Backbone interact. energy: -1.558 local terms energy: -378.550522 where: bonds (distance) C4'-P energy: -71.415 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -89.443 flat angles P-C4'-P energy: -47.974 tors. eta vs tors. theta energy: -104.605 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1481.932893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.932893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.532893 (E_RNA) where: Base-Base interactions energy: -871.796 where: short stacking energy: -355.614 Base-Backbone interact. energy: -3.135 local terms energy: -367.601344 where: bonds (distance) C4'-P energy: -66.995 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -76.107 flat angles P-C4'-P energy: -52.292 tors. eta vs tors. theta energy: -107.175 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1467.398184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.398184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.998184 (E_RNA) where: Base-Base interactions energy: -846.808 where: short stacking energy: -345.264 Base-Backbone interact. energy: -3.026 local terms energy: -378.163974 where: bonds (distance) C4'-P energy: -66.915 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -86.300 flat angles P-C4'-P energy: -60.861 tors. eta vs tors. theta energy: -96.823 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1352.389243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.389243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.789243 (E_RNA) where: Base-Base interactions energy: -757.615 where: short stacking energy: -319.475 Base-Backbone interact. energy: 1.899 local terms energy: -359.073739 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -70.059 flat angles C4'-P-C4' energy: -74.599 flat angles P-C4'-P energy: -57.498 tors. eta vs tors. theta energy: -90.133 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1326.861454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.861454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.661454 (E_RNA) where: Base-Base interactions energy: -740.917 where: short stacking energy: -304.667 Base-Backbone interact. energy: -1.097 local terms energy: -343.647408 where: bonds (distance) C4'-P energy: -64.087 bonds (distance) P-C4' energy: -76.241 flat angles C4'-P-C4' energy: -79.829 flat angles P-C4'-P energy: -45.515 tors. eta vs tors. theta energy: -77.976 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1298.042914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.042914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.642914 (E_RNA) where: Base-Base interactions energy: -722.381 where: short stacking energy: -291.990 Base-Backbone interact. energy: -1.258 local terms energy: -335.004477 where: bonds (distance) C4'-P energy: -63.542 bonds (distance) P-C4' energy: -71.990 flat angles C4'-P-C4' energy: -70.213 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -80.285 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1328.879698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.879698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.279698 (E_RNA) where: Base-Base interactions energy: -773.579 where: short stacking energy: -333.909 Base-Backbone interact. energy: -1.107 local terms energy: -325.593195 where: bonds (distance) C4'-P energy: -69.271 bonds (distance) P-C4' energy: -60.154 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -92.406 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1266.365835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.365835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.165835 (E_RNA) where: Base-Base interactions energy: -704.074 where: short stacking energy: -281.501 Base-Backbone interact. energy: -0.483 local terms energy: -320.609078 where: bonds (distance) C4'-P energy: -77.655 bonds (distance) P-C4' energy: -67.798 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -75.538 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1613.930689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.930689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.730689 (E_RNA) where: Base-Base interactions energy: -952.689 where: short stacking energy: -407.467 Base-Backbone interact. energy: -0.908 local terms energy: -419.133198 where: bonds (distance) C4'-P energy: -73.637 bonds (distance) P-C4' energy: -67.036 flat angles C4'-P-C4' energy: -92.369 flat angles P-C4'-P energy: -67.525 tors. eta vs tors. theta energy: -118.566 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1581.953442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.953442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.753442 (E_RNA) where: Base-Base interactions energy: -920.086 where: short stacking energy: -391.217 Base-Backbone interact. energy: -3.219 local terms energy: -417.448382 where: bonds (distance) C4'-P energy: -76.381 bonds (distance) P-C4' energy: -78.129 flat angles C4'-P-C4' energy: -88.313 flat angles P-C4'-P energy: -54.792 tors. eta vs tors. theta energy: -119.834 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1549.512216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.512216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.712216 (E_RNA) where: Base-Base interactions energy: -897.858 where: short stacking energy: -391.901 Base-Backbone interact. energy: -3.573 local terms energy: -403.281122 where: bonds (distance) C4'-P energy: -72.811 bonds (distance) P-C4' energy: -84.007 flat angles C4'-P-C4' energy: -77.184 flat angles P-C4'-P energy: -56.932 tors. eta vs tors. theta energy: -112.347 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1513.048901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.048901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.248901 (E_RNA) where: Base-Base interactions energy: -878.561 where: short stacking energy: -383.313 Base-Backbone interact. energy: -0.715 local terms energy: -397.973254 where: bonds (distance) C4'-P energy: -72.652 bonds (distance) P-C4' energy: -78.562 flat angles C4'-P-C4' energy: -88.693 flat angles P-C4'-P energy: -51.807 tors. eta vs tors. theta energy: -106.258 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1476.264651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.264651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.264651 (E_RNA) where: Base-Base interactions energy: -853.689 where: short stacking energy: -357.507 Base-Backbone interact. energy: -1.032 local terms energy: -378.543448 where: bonds (distance) C4'-P energy: -72.374 bonds (distance) P-C4' energy: -72.160 flat angles C4'-P-C4' energy: -82.691 flat angles P-C4'-P energy: -53.609 tors. eta vs tors. theta energy: -97.709 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1361.054070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.054070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.254070 (E_RNA) where: Base-Base interactions energy: -761.306 where: short stacking energy: -324.023 Base-Backbone interact. energy: -0.177 local terms energy: -363.770907 where: bonds (distance) C4'-P energy: -64.656 bonds (distance) P-C4' energy: -76.454 flat angles C4'-P-C4' energy: -75.950 flat angles P-C4'-P energy: -56.660 tors. eta vs tors. theta energy: -90.050 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1338.221534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.221534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.421534 (E_RNA) where: Base-Base interactions energy: -791.158 where: short stacking energy: -332.483 Base-Backbone interact. energy: 1.504 local terms energy: -312.767780 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -66.851 flat angles P-C4'-P energy: -51.866 tors. eta vs tors. theta energy: -85.723 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1314.185061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.185061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.785061 (E_RNA) where: Base-Base interactions energy: -745.468 where: short stacking energy: -306.401 Base-Backbone interact. energy: -1.439 local terms energy: -327.878127 where: bonds (distance) C4'-P energy: -61.045 bonds (distance) P-C4' energy: -75.393 flat angles C4'-P-C4' energy: -72.802 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1290.131843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.131843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.331843 (E_RNA) where: Base-Base interactions energy: -731.117 where: short stacking energy: -309.227 Base-Backbone interact. energy: -2.510 local terms energy: -320.704964 where: bonds (distance) C4'-P energy: -53.991 bonds (distance) P-C4' energy: -67.423 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -84.136 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1238.769086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.769086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.969086 (E_RNA) where: Base-Base interactions energy: -696.886 where: short stacking energy: -284.648 Base-Backbone interact. energy: -3.888 local terms energy: -311.194551 where: bonds (distance) C4'-P energy: -55.729 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -75.192 flat angles P-C4'-P energy: -41.875 tors. eta vs tors. theta energy: -78.112 Dist. restrs. and SS energy: -226.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1619.131333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.931333 (E_RNA) where: Base-Base interactions energy: -944.982 where: short stacking energy: -399.035 Base-Backbone interact. energy: -2.049 local terms energy: -430.900303 where: bonds (distance) C4'-P energy: -71.705 bonds (distance) P-C4' energy: -81.718 flat angles C4'-P-C4' energy: -92.961 flat angles P-C4'-P energy: -70.153 tors. eta vs tors. theta energy: -114.363 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1588.288765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.288765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.488765 (E_RNA) where: Base-Base interactions energy: -924.765 where: short stacking energy: -402.357 Base-Backbone interact. energy: -4.844 local terms energy: -413.879208 where: bonds (distance) C4'-P energy: -67.589 bonds (distance) P-C4' energy: -77.829 flat angles C4'-P-C4' energy: -84.654 flat angles P-C4'-P energy: -64.323 tors. eta vs tors. theta energy: -119.483 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1533.247431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.247431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.647431 (E_RNA) where: Base-Base interactions energy: -898.820 where: short stacking energy: -378.958 Base-Backbone interact. energy: -1.454 local terms energy: -395.373491 where: bonds (distance) C4'-P energy: -72.480 bonds (distance) P-C4' energy: -78.312 flat angles C4'-P-C4' energy: -85.660 flat angles P-C4'-P energy: -54.603 tors. eta vs tors. theta energy: -104.318 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1498.647768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.647768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.447768 (E_RNA) where: Base-Base interactions energy: -861.601 where: short stacking energy: -356.434 Base-Backbone interact. energy: -2.713 local terms energy: -393.133555 where: bonds (distance) C4'-P energy: -79.965 bonds (distance) P-C4' energy: -71.704 flat angles C4'-P-C4' energy: -76.067 flat angles P-C4'-P energy: -57.738 tors. eta vs tors. theta energy: -107.659 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1492.049897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.049897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.649897 (E_RNA) where: Base-Base interactions energy: -870.084 where: short stacking energy: -348.783 Base-Backbone interact. energy: -2.501 local terms energy: -380.064518 where: bonds (distance) C4'-P energy: -71.563 bonds (distance) P-C4' energy: -72.127 flat angles C4'-P-C4' energy: -81.752 flat angles P-C4'-P energy: -54.600 tors. eta vs tors. theta energy: -100.023 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1382.281492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.281492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.081492 (E_RNA) where: Base-Base interactions energy: -780.749 where: short stacking energy: -325.562 Base-Backbone interact. energy: -2.509 local terms energy: -357.823758 where: bonds (distance) C4'-P energy: -66.039 bonds (distance) P-C4' energy: -66.999 flat angles C4'-P-C4' energy: -76.212 flat angles P-C4'-P energy: -52.342 tors. eta vs tors. theta energy: -96.231 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1342.169599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.169599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.369599 (E_RNA) where: Base-Base interactions energy: -774.993 where: short stacking energy: -318.075 Base-Backbone interact. energy: -1.187 local terms energy: -321.189481 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -78.575 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -89.060 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1311.497699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.497699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.497699 (E_RNA) where: Base-Base interactions energy: -733.095 where: short stacking energy: -290.806 Base-Backbone interact. energy: -1.692 local terms energy: -333.709972 where: bonds (distance) C4'-P energy: -64.887 bonds (distance) P-C4' energy: -57.740 flat angles C4'-P-C4' energy: -86.092 flat angles P-C4'-P energy: -43.458 tors. eta vs tors. theta energy: -81.533 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1277.457185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.457185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.857185 (E_RNA) where: Base-Base interactions energy: -697.938 where: short stacking energy: -288.372 Base-Backbone interact. energy: -2.383 local terms energy: -339.536082 where: bonds (distance) C4'-P energy: -74.309 bonds (distance) P-C4' energy: -78.292 flat angles C4'-P-C4' energy: -70.630 flat angles P-C4'-P energy: -43.364 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1266.206858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.206858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.206858 (E_RNA) where: Base-Base interactions energy: -720.818 where: short stacking energy: -275.359 Base-Backbone interact. energy: -1.643 local terms energy: -309.745516 where: bonds (distance) C4'-P energy: -68.278 bonds (distance) P-C4' energy: -61.555 flat angles C4'-P-C4' energy: -68.372 flat angles P-C4'-P energy: -49.475 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1610.317903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.317903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.117903 (E_RNA) where: Base-Base interactions energy: -942.964 where: short stacking energy: -397.892 Base-Backbone interact. energy: -0.920 local terms energy: -425.233756 where: bonds (distance) C4'-P energy: -79.559 bonds (distance) P-C4' energy: -80.414 flat angles C4'-P-C4' energy: -81.527 flat angles P-C4'-P energy: -65.918 tors. eta vs tors. theta energy: -117.817 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1574.693920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.693920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.293920 (E_RNA) where: Base-Base interactions energy: -921.141 where: short stacking energy: -399.771 Base-Backbone interact. energy: 2.603 local terms energy: -416.755721 where: bonds (distance) C4'-P energy: -73.042 bonds (distance) P-C4' energy: -82.335 flat angles C4'-P-C4' energy: -83.350 flat angles P-C4'-P energy: -61.713 tors. eta vs tors. theta energy: -116.315 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1517.894986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.894986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.094986 (E_RNA) where: Base-Base interactions energy: -881.266 where: short stacking energy: -381.134 Base-Backbone interact. energy: 1.032 local terms energy: -392.861143 where: bonds (distance) C4'-P energy: -63.902 bonds (distance) P-C4' energy: -72.558 flat angles C4'-P-C4' energy: -88.411 flat angles P-C4'-P energy: -53.550 tors. eta vs tors. theta energy: -114.439 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1484.319650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.319650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.119650 (E_RNA) where: Base-Base interactions energy: -867.226 where: short stacking energy: -379.103 Base-Backbone interact. energy: -2.755 local terms energy: -373.138510 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -76.199 flat angles C4'-P-C4' energy: -77.417 flat angles P-C4'-P energy: -51.332 tors. eta vs tors. theta energy: -109.321 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1470.015454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.015454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.815454 (E_RNA) where: Base-Base interactions energy: -847.899 where: short stacking energy: -355.800 Base-Backbone interact. energy: -2.216 local terms energy: -378.700791 where: bonds (distance) C4'-P energy: -68.107 bonds (distance) P-C4' energy: -70.703 flat angles C4'-P-C4' energy: -84.061 flat angles P-C4'-P energy: -48.379 tors. eta vs tors. theta energy: -107.450 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1376.175901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.175901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.975901 (E_RNA) where: Base-Base interactions energy: -777.042 where: short stacking energy: -332.511 Base-Backbone interact. energy: -2.477 local terms energy: -355.456293 where: bonds (distance) C4'-P energy: -70.906 bonds (distance) P-C4' energy: -58.917 flat angles C4'-P-C4' energy: -78.516 flat angles P-C4'-P energy: -56.408 tors. eta vs tors. theta energy: -90.709 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1336.062870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.062870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.862870 (E_RNA) where: Base-Base interactions energy: -747.959 where: short stacking energy: -307.631 Base-Backbone interact. energy: -1.153 local terms energy: -345.751007 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -64.783 flat angles C4'-P-C4' energy: -74.387 flat angles P-C4'-P energy: -58.249 tors. eta vs tors. theta energy: -84.817 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1288.672786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.672786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.672786 (E_RNA) where: Base-Base interactions energy: -734.840 where: short stacking energy: -294.355 Base-Backbone interact. energy: -1.573 local terms energy: -309.259330 where: bonds (distance) C4'-P energy: -59.967 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -75.745 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1287.411820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.411820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.211820 (E_RNA) where: Base-Base interactions energy: -710.131 where: short stacking energy: -297.701 Base-Backbone interact. energy: -2.706 local terms energy: -333.374936 where: bonds (distance) C4'-P energy: -64.820 bonds (distance) P-C4' energy: -63.063 flat angles C4'-P-C4' energy: -76.559 flat angles P-C4'-P energy: -53.904 tors. eta vs tors. theta energy: -75.030 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1220.537744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.537744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.737744 (E_RNA) where: Base-Base interactions energy: -685.277 where: short stacking energy: -275.369 Base-Backbone interact. energy: 0.272 local terms energy: -299.732728 where: bonds (distance) C4'-P energy: -63.615 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -64.911 flat angles P-C4'-P energy: -36.470 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1596.277048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.277048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.477048 (E_RNA) where: Base-Base interactions energy: -944.441 where: short stacking energy: -402.470 Base-Backbone interact. energy: -3.196 local terms energy: -403.840235 where: bonds (distance) C4'-P energy: -77.407 bonds (distance) P-C4' energy: -74.241 flat angles C4'-P-C4' energy: -79.564 flat angles P-C4'-P energy: -56.282 tors. eta vs tors. theta energy: -116.346 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1567.422566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.422566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.222566 (E_RNA) where: Base-Base interactions energy: -921.127 where: short stacking energy: -386.260 Base-Backbone interact. energy: -4.303 local terms energy: -400.792923 where: bonds (distance) C4'-P energy: -69.959 bonds (distance) P-C4' energy: -79.792 flat angles C4'-P-C4' energy: -79.711 flat angles P-C4'-P energy: -58.017 tors. eta vs tors. theta energy: -113.313 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1533.831253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.831253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.431253 (E_RNA) where: Base-Base interactions energy: -881.685 where: short stacking energy: -367.772 Base-Backbone interact. energy: -6.301 local terms energy: -406.445317 where: bonds (distance) C4'-P energy: -67.838 bonds (distance) P-C4' energy: -85.307 flat angles C4'-P-C4' energy: -91.944 flat angles P-C4'-P energy: -54.491 tors. eta vs tors. theta energy: -106.865 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1501.220252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.220252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.420252 (E_RNA) where: Base-Base interactions energy: -890.871 where: short stacking energy: -366.211 Base-Backbone interact. energy: -0.306 local terms energy: -365.243354 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -78.214 flat angles P-C4'-P energy: -54.205 tors. eta vs tors. theta energy: -108.222 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1493.675945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.675945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.675945 (E_RNA) where: Base-Base interactions energy: -885.062 where: short stacking energy: -360.117 Base-Backbone interact. energy: 1.757 local terms energy: -367.371530 where: bonds (distance) C4'-P energy: -69.269 bonds (distance) P-C4' energy: -71.004 flat angles C4'-P-C4' energy: -75.493 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -102.241 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1414.128230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.128230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.928230 (E_RNA) where: Base-Base interactions energy: -804.917 where: short stacking energy: -333.743 Base-Backbone interact. energy: 1.668 local terms energy: -369.678339 where: bonds (distance) C4'-P energy: -72.568 bonds (distance) P-C4' energy: -60.137 flat angles C4'-P-C4' energy: -85.171 flat angles P-C4'-P energy: -50.939 tors. eta vs tors. theta energy: -100.862 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1331.526059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.526059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.326059 (E_RNA) where: Base-Base interactions energy: -744.327 where: short stacking energy: -313.371 Base-Backbone interact. energy: -0.304 local terms energy: -345.694437 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -80.527 flat angles C4'-P-C4' energy: -73.888 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1299.865258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.865258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.865258 (E_RNA) where: Base-Base interactions energy: -718.191 where: short stacking energy: -289.344 Base-Backbone interact. energy: -1.679 local terms energy: -345.995385 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -74.009 flat angles C4'-P-C4' energy: -71.144 flat angles P-C4'-P energy: -66.056 tors. eta vs tors. theta energy: -79.872 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1259.990286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.990286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.990286 (E_RNA) where: Base-Base interactions energy: -713.718 where: short stacking energy: -289.515 Base-Backbone interact. energy: -0.404 local terms energy: -302.867778 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -68.094 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -79.520 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1225.778040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.778040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.378040 (E_RNA) where: Base-Base interactions energy: -694.420 where: short stacking energy: -270.159 Base-Backbone interact. energy: -2.080 local terms energy: -289.878869 where: bonds (distance) C4'-P energy: -64.470 bonds (distance) P-C4' energy: -60.728 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1590.381135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.381135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.381135 (E_RNA) where: Base-Base interactions energy: -938.184 where: short stacking energy: -406.135 Base-Backbone interact. energy: -1.289 local terms energy: -407.907746 where: bonds (distance) C4'-P energy: -72.829 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -90.889 flat angles P-C4'-P energy: -56.432 tors. eta vs tors. theta energy: -117.975 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1588.796881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.796881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.796881 (E_RNA) where: Base-Base interactions energy: -943.382 where: short stacking energy: -410.166 Base-Backbone interact. energy: -0.426 local terms energy: -401.988684 where: bonds (distance) C4'-P energy: -82.457 bonds (distance) P-C4' energy: -71.602 flat angles C4'-P-C4' energy: -82.440 flat angles P-C4'-P energy: -50.444 tors. eta vs tors. theta energy: -115.046 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -1555.410562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.410562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.410562 (E_RNA) where: Base-Base interactions energy: -901.113 where: short stacking energy: -398.277 Base-Backbone interact. energy: -2.571 local terms energy: -408.727341 where: bonds (distance) C4'-P energy: -71.347 bonds (distance) P-C4' energy: -62.999 flat angles C4'-P-C4' energy: -93.888 flat angles P-C4'-P energy: -65.009 tors. eta vs tors. theta energy: -115.484 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1490.444740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.444740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.444740 (E_RNA) where: Base-Base interactions energy: -879.394 where: short stacking energy: -382.395 Base-Backbone interact. energy: -1.639 local terms energy: -366.411742 where: bonds (distance) C4'-P energy: -60.867 bonds (distance) P-C4' energy: -65.292 flat angles C4'-P-C4' energy: -76.000 flat angles P-C4'-P energy: -60.692 tors. eta vs tors. theta energy: -103.561 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1481.650887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.650887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.650887 (E_RNA) where: Base-Base interactions energy: -877.117 where: short stacking energy: -357.209 Base-Backbone interact. energy: -1.902 local terms energy: -359.631734 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -74.708 flat angles C4'-P-C4' energy: -81.747 flat angles P-C4'-P energy: -49.783 tors. eta vs tors. theta energy: -100.961 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1391.585430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.585430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.585430 (E_RNA) where: Base-Base interactions energy: -800.174 where: short stacking energy: -336.952 Base-Backbone interact. energy: 1.824 local terms energy: -359.235281 where: bonds (distance) C4'-P energy: -68.475 bonds (distance) P-C4' energy: -65.194 flat angles C4'-P-C4' energy: -78.067 flat angles P-C4'-P energy: -53.029 tors. eta vs tors. theta energy: -94.471 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1323.013434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.013434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.013434 (E_RNA) where: Base-Base interactions energy: -739.426 where: short stacking energy: -310.631 Base-Backbone interact. energy: -1.181 local terms energy: -339.406364 where: bonds (distance) C4'-P energy: -64.007 bonds (distance) P-C4' energy: -75.468 flat angles C4'-P-C4' energy: -76.186 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -91.217 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1325.802949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.802949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.202949 (E_RNA) where: Base-Base interactions energy: -743.459 where: short stacking energy: -310.744 Base-Backbone interact. energy: -1.059 local terms energy: -343.685167 where: bonds (distance) C4'-P energy: -66.308 bonds (distance) P-C4' energy: -69.140 flat angles C4'-P-C4' energy: -80.376 flat angles P-C4'-P energy: -49.951 tors. eta vs tors. theta energy: -77.910 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1283.415701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.415701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.015701 (E_RNA) where: Base-Base interactions energy: -740.157 where: short stacking energy: -300.600 Base-Backbone interact. energy: -0.718 local terms energy: -303.141470 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -69.948 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1234.418324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.418324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.418324 (E_RNA) where: Base-Base interactions energy: -702.347 where: short stacking energy: -284.193 Base-Backbone interact. energy: -0.470 local terms energy: -297.601607 where: bonds (distance) C4'-P energy: -62.162 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -48.961 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1589.565559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.565559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.365559 (E_RNA) where: Base-Base interactions energy: -934.633 where: short stacking energy: -401.565 Base-Backbone interact. energy: -3.583 local terms energy: -410.149334 where: bonds (distance) C4'-P energy: -78.939 bonds (distance) P-C4' energy: -78.412 flat angles C4'-P-C4' energy: -81.931 flat angles P-C4'-P energy: -59.267 tors. eta vs tors. theta energy: -111.599 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1538.920962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.920962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.920962 (E_RNA) where: Base-Base interactions energy: -912.136 where: short stacking energy: -377.902 Base-Backbone interact. energy: -0.004 local terms energy: -383.781416 where: bonds (distance) C4'-P energy: -74.988 bonds (distance) P-C4' energy: -69.960 flat angles C4'-P-C4' energy: -78.966 flat angles P-C4'-P energy: -51.905 tors. eta vs tors. theta energy: -107.963 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -1557.001589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.001589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.801589 (E_RNA) where: Base-Base interactions energy: -901.068 where: short stacking energy: -391.439 Base-Backbone interact. energy: -2.299 local terms energy: -412.434816 where: bonds (distance) C4'-P energy: -73.094 bonds (distance) P-C4' energy: -76.349 flat angles C4'-P-C4' energy: -87.094 flat angles P-C4'-P energy: -60.652 tors. eta vs tors. theta energy: -115.245 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1510.879875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.879875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.879875 (E_RNA) where: Base-Base interactions energy: -876.139 where: short stacking energy: -376.796 Base-Backbone interact. energy: -3.443 local terms energy: -388.298754 where: bonds (distance) C4'-P energy: -63.404 bonds (distance) P-C4' energy: -79.321 flat angles C4'-P-C4' energy: -77.168 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -109.852 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1485.599091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.599091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.599091 (E_RNA) where: Base-Base interactions energy: -849.078 where: short stacking energy: -363.134 Base-Backbone interact. energy: -2.497 local terms energy: -391.023607 where: bonds (distance) C4'-P energy: -75.691 bonds (distance) P-C4' energy: -67.313 flat angles C4'-P-C4' energy: -76.017 flat angles P-C4'-P energy: -58.506 tors. eta vs tors. theta energy: -113.497 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1384.541869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.541869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.741869 (E_RNA) where: Base-Base interactions energy: -802.437 where: short stacking energy: -346.364 Base-Backbone interact. energy: 0.778 local terms energy: -347.082959 where: bonds (distance) C4'-P energy: -66.113 bonds (distance) P-C4' energy: -59.978 flat angles C4'-P-C4' energy: -69.520 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -105.649 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1309.806241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.806241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.806241 (E_RNA) where: Base-Base interactions energy: -735.800 where: short stacking energy: -313.867 Base-Backbone interact. energy: -0.965 local terms energy: -330.041470 where: bonds (distance) C4'-P energy: -65.172 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -79.792 flat angles P-C4'-P energy: -46.313 tors. eta vs tors. theta energy: -80.339 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1341.080251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.080251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.280251 (E_RNA) where: Base-Base interactions energy: -769.872 where: short stacking energy: -332.243 Base-Backbone interact. energy: -2.540 local terms energy: -332.868945 where: bonds (distance) C4'-P energy: -66.284 bonds (distance) P-C4' energy: -73.931 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -84.298 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1259.510909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.510909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.710909 (E_RNA) where: Base-Base interactions energy: -715.621 where: short stacking energy: -283.215 Base-Backbone interact. energy: -1.493 local terms energy: -297.597267 where: bonds (distance) C4'-P energy: -58.988 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -75.193 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -80.109 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1248.484345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.484345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.084345 (E_RNA) where: Base-Base interactions energy: -709.131 where: short stacking energy: -298.541 Base-Backbone interact. energy: 0.642 local terms energy: -300.594831 where: bonds (distance) C4'-P energy: -59.122 bonds (distance) P-C4' energy: -67.962 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -73.401 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1599.978878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.978878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.978878 (E_RNA) where: Base-Base interactions energy: -936.204 where: short stacking energy: -404.196 Base-Backbone interact. energy: -1.517 local terms energy: -419.257310 where: bonds (distance) C4'-P energy: -79.838 bonds (distance) P-C4' energy: -73.867 flat angles C4'-P-C4' energy: -88.436 flat angles P-C4'-P energy: -64.180 tors. eta vs tors. theta energy: -112.936 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1559.239151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.239151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.439151 (E_RNA) where: Base-Base interactions energy: -895.837 where: short stacking energy: -389.747 Base-Backbone interact. energy: -2.129 local terms energy: -416.472492 where: bonds (distance) C4'-P energy: -83.934 bonds (distance) P-C4' energy: -81.022 flat angles C4'-P-C4' energy: -85.324 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -106.224 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1551.671038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.671038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.671038 (E_RNA) where: Base-Base interactions energy: -918.591 where: short stacking energy: -386.394 Base-Backbone interact. energy: -3.158 local terms energy: -386.922694 where: bonds (distance) C4'-P energy: -62.053 bonds (distance) P-C4' energy: -71.656 flat angles C4'-P-C4' energy: -86.474 flat angles P-C4'-P energy: -53.403 tors. eta vs tors. theta energy: -113.336 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1533.834637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.834637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.434637 (E_RNA) where: Base-Base interactions energy: -899.766 where: short stacking energy: -392.149 Base-Backbone interact. energy: -2.961 local terms energy: -391.707852 where: bonds (distance) C4'-P energy: -64.584 bonds (distance) P-C4' energy: -78.941 flat angles C4'-P-C4' energy: -86.115 flat angles P-C4'-P energy: -52.576 tors. eta vs tors. theta energy: -109.493 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1504.514177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.514177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.514177 (E_RNA) where: Base-Base interactions energy: -878.838 where: short stacking energy: -367.939 Base-Backbone interact. energy: -3.678 local terms energy: -378.997819 where: bonds (distance) C4'-P energy: -61.929 bonds (distance) P-C4' energy: -75.155 flat angles C4'-P-C4' energy: -82.941 flat angles P-C4'-P energy: -53.207 tors. eta vs tors. theta energy: -105.766 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1374.427961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.427961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.827961 (E_RNA) where: Base-Base interactions energy: -777.118 where: short stacking energy: -327.379 Base-Backbone interact. energy: 0.077 local terms energy: -359.787681 where: bonds (distance) C4'-P energy: -59.099 bonds (distance) P-C4' energy: -78.757 flat angles C4'-P-C4' energy: -68.545 flat angles P-C4'-P energy: -53.949 tors. eta vs tors. theta energy: -99.439 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1336.875774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.875774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.875774 (E_RNA) where: Base-Base interactions energy: -775.167 where: short stacking energy: -324.050 Base-Backbone interact. energy: -0.116 local terms energy: -318.592623 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -81.589 flat angles P-C4'-P energy: -51.979 tors. eta vs tors. theta energy: -82.207 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1342.835751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.835751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.235751 (E_RNA) where: Base-Base interactions energy: -776.905 where: short stacking energy: -316.522 Base-Backbone interact. energy: -2.485 local terms energy: -325.844831 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -53.761 tors. eta vs tors. theta energy: -92.352 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1269.434710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.434710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.634710 (E_RNA) where: Base-Base interactions energy: -718.078 where: short stacking energy: -299.258 Base-Backbone interact. energy: -4.523 local terms energy: -302.033547 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -81.576 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1272.689773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.689773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.289773 (E_RNA) where: Base-Base interactions energy: -709.673 where: short stacking energy: -295.857 Base-Backbone interact. energy: 0.420 local terms energy: -324.036467 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -73.677 flat angles C4'-P-C4' energy: -77.045 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -74.504 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1599.923459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.923459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.123459 (E_RNA) where: Base-Base interactions energy: -927.655 where: short stacking energy: -395.607 Base-Backbone interact. energy: 0.619 local terms energy: -428.087243 where: bonds (distance) C4'-P energy: -79.250 bonds (distance) P-C4' energy: -82.398 flat angles C4'-P-C4' energy: -90.227 flat angles P-C4'-P energy: -59.879 tors. eta vs tors. theta energy: -116.334 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1562.329157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.329157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.529157 (E_RNA) where: Base-Base interactions energy: -898.512 where: short stacking energy: -392.264 Base-Backbone interact. energy: -1.191 local terms energy: -417.825796 where: bonds (distance) C4'-P energy: -76.173 bonds (distance) P-C4' energy: -71.844 flat angles C4'-P-C4' energy: -86.015 flat angles P-C4'-P energy: -65.484 tors. eta vs tors. theta energy: -118.310 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1513.872277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.872277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.872277 (E_RNA) where: Base-Base interactions energy: -874.899 where: short stacking energy: -376.163 Base-Backbone interact. energy: -0.757 local terms energy: -395.216784 where: bonds (distance) C4'-P energy: -80.318 bonds (distance) P-C4' energy: -65.738 flat angles C4'-P-C4' energy: -80.371 flat angles P-C4'-P energy: -59.743 tors. eta vs tors. theta energy: -109.046 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1524.456948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.456948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.456948 (E_RNA) where: Base-Base interactions energy: -882.114 where: short stacking energy: -362.734 Base-Backbone interact. energy: -1.379 local terms energy: -397.963903 where: bonds (distance) C4'-P energy: -70.767 bonds (distance) P-C4' energy: -73.165 flat angles C4'-P-C4' energy: -80.621 flat angles P-C4'-P energy: -60.220 tors. eta vs tors. theta energy: -113.191 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1486.726671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.726671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.926671 (E_RNA) where: Base-Base interactions energy: -867.910 where: short stacking energy: -363.074 Base-Backbone interact. energy: -4.138 local terms energy: -369.878833 where: bonds (distance) C4'-P energy: -61.843 bonds (distance) P-C4' energy: -71.356 flat angles C4'-P-C4' energy: -87.789 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -105.859 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1429.343059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.343059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.343059 (E_RNA) where: Base-Base interactions energy: -810.700 where: short stacking energy: -336.565 Base-Backbone interact. energy: -1.376 local terms energy: -383.267753 where: bonds (distance) C4'-P energy: -81.925 bonds (distance) P-C4' energy: -69.605 flat angles C4'-P-C4' energy: -77.308 flat angles P-C4'-P energy: -56.508 tors. eta vs tors. theta energy: -97.921 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1325.542887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.542887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.342887 (E_RNA) where: Base-Base interactions energy: -748.259 where: short stacking energy: -308.048 Base-Backbone interact. energy: -0.739 local terms energy: -335.344886 where: bonds (distance) C4'-P energy: -60.950 bonds (distance) P-C4' energy: -66.972 flat angles C4'-P-C4' energy: -83.038 flat angles P-C4'-P energy: -49.973 tors. eta vs tors. theta energy: -74.411 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1344.913605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.913605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.913605 (E_RNA) where: Base-Base interactions energy: -753.345 where: short stacking energy: -318.739 Base-Backbone interact. energy: -0.115 local terms energy: -348.453605 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -68.847 flat angles C4'-P-C4' energy: -76.517 flat angles P-C4'-P energy: -56.103 tors. eta vs tors. theta energy: -84.179 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1284.897992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.897992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.497992 (E_RNA) where: Base-Base interactions energy: -729.064 where: short stacking energy: -293.180 Base-Backbone interact. energy: -3.152 local terms energy: -313.282555 where: bonds (distance) C4'-P energy: -65.086 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -80.761 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1237.570271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.570271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.370271 (E_RNA) where: Base-Base interactions energy: -734.497 where: short stacking energy: -294.666 Base-Backbone interact. energy: 0.183 local terms energy: -271.055608 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -42.237 tors. eta vs tors. theta energy: -69.247 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1603.778265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.778265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.978265 (E_RNA) where: Base-Base interactions energy: -928.616 where: short stacking energy: -369.901 Base-Backbone interact. energy: -2.012 local terms energy: -428.349975 where: bonds (distance) C4'-P energy: -64.222 bonds (distance) P-C4' energy: -86.516 flat angles C4'-P-C4' energy: -95.515 flat angles P-C4'-P energy: -67.522 tors. eta vs tors. theta energy: -114.575 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1547.001253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.001253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.201253 (E_RNA) where: Base-Base interactions energy: -887.188 where: short stacking energy: -376.273 Base-Backbone interact. energy: -2.335 local terms energy: -412.677954 where: bonds (distance) C4'-P energy: -73.219 bonds (distance) P-C4' energy: -74.556 flat angles C4'-P-C4' energy: -90.329 flat angles P-C4'-P energy: -58.576 tors. eta vs tors. theta energy: -115.998 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1546.297889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.297889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.097889 (E_RNA) where: Base-Base interactions energy: -895.878 where: short stacking energy: -372.180 Base-Backbone interact. energy: -2.251 local terms energy: -406.969109 where: bonds (distance) C4'-P energy: -79.496 bonds (distance) P-C4' energy: -69.002 flat angles C4'-P-C4' energy: -93.724 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -108.895 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1513.012117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.012117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.212117 (E_RNA) where: Base-Base interactions energy: -874.474 where: short stacking energy: -361.986 Base-Backbone interact. energy: -2.389 local terms energy: -391.349073 where: bonds (distance) C4'-P energy: -72.739 bonds (distance) P-C4' energy: -80.232 flat angles C4'-P-C4' energy: -83.584 flat angles P-C4'-P energy: -48.018 tors. eta vs tors. theta energy: -106.776 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1471.309333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.309333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.509333 (E_RNA) where: Base-Base interactions energy: -846.356 where: short stacking energy: -343.926 Base-Backbone interact. energy: -2.973 local terms energy: -377.180209 where: bonds (distance) C4'-P energy: -75.232 bonds (distance) P-C4' energy: -79.035 flat angles C4'-P-C4' energy: -78.846 flat angles P-C4'-P energy: -53.342 tors. eta vs tors. theta energy: -90.726 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1398.620853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.620853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.220853 (E_RNA) where: Base-Base interactions energy: -808.439 where: short stacking energy: -340.217 Base-Backbone interact. energy: -0.465 local terms energy: -350.316863 where: bonds (distance) C4'-P energy: -67.564 bonds (distance) P-C4' energy: -66.555 flat angles C4'-P-C4' energy: -74.411 flat angles P-C4'-P energy: -51.259 tors. eta vs tors. theta energy: -90.527 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1322.425780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.425780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.225780 (E_RNA) where: Base-Base interactions energy: -747.747 where: short stacking energy: -307.589 Base-Backbone interact. energy: -2.281 local terms energy: -331.197894 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -73.171 flat angles C4'-P-C4' energy: -77.495 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1304.193197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.193197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.993197 (E_RNA) where: Base-Base interactions energy: -761.010 where: short stacking energy: -324.694 Base-Backbone interact. energy: 1.050 local terms energy: -303.033202 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -67.781 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -96.404 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1243.960210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.960210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.560210 (E_RNA) where: Base-Base interactions energy: -723.113 where: short stacking energy: -288.264 Base-Backbone interact. energy: -3.068 local terms energy: -278.379627 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -55.613 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -77.015 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1229.728501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.728501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.128501 (E_RNA) where: Base-Base interactions energy: -698.272 where: short stacking energy: -281.927 Base-Backbone interact. energy: -0.582 local terms energy: -293.274411 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -63.157 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -78.069 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1603.787289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.787289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.987289 (E_RNA) where: Base-Base interactions energy: -938.715 where: short stacking energy: -413.398 Base-Backbone interact. energy: -3.414 local terms energy: -416.858892 where: bonds (distance) C4'-P energy: -75.583 bonds (distance) P-C4' energy: -75.128 flat angles C4'-P-C4' energy: -86.030 flat angles P-C4'-P energy: -57.931 tors. eta vs tors. theta energy: -122.188 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1595.005519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.005519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.005519 (E_RNA) where: Base-Base interactions energy: -936.595 where: short stacking energy: -401.201 Base-Backbone interact. energy: -2.483 local terms energy: -412.927616 where: bonds (distance) C4'-P energy: -77.369 bonds (distance) P-C4' energy: -73.781 flat angles C4'-P-C4' energy: -84.463 flat angles P-C4'-P energy: -63.319 tors. eta vs tors. theta energy: -113.995 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1567.284227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.284227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.284227 (E_RNA) where: Base-Base interactions energy: -917.882 where: short stacking energy: -405.585 Base-Backbone interact. energy: -2.196 local terms energy: -404.205955 where: bonds (distance) C4'-P energy: -85.917 bonds (distance) P-C4' energy: -73.181 flat angles C4'-P-C4' energy: -77.962 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -113.359 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1495.751437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.751437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.151437 (E_RNA) where: Base-Base interactions energy: -879.249 where: short stacking energy: -351.432 Base-Backbone interact. energy: -1.198 local terms energy: -377.704227 where: bonds (distance) C4'-P energy: -68.607 bonds (distance) P-C4' energy: -77.181 flat angles C4'-P-C4' energy: -80.141 flat angles P-C4'-P energy: -50.511 tors. eta vs tors. theta energy: -101.263 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1479.588559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.588559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.588559 (E_RNA) where: Base-Base interactions energy: -860.191 where: short stacking energy: -360.788 Base-Backbone interact. energy: -0.150 local terms energy: -376.247205 where: bonds (distance) C4'-P energy: -61.157 bonds (distance) P-C4' energy: -67.647 flat angles C4'-P-C4' energy: -83.011 flat angles P-C4'-P energy: -58.210 tors. eta vs tors. theta energy: -106.222 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1389.462877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.462877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.062877 (E_RNA) where: Base-Base interactions energy: -801.165 where: short stacking energy: -339.907 Base-Backbone interact. energy: 4.688 local terms energy: -353.586162 where: bonds (distance) C4'-P energy: -57.011 bonds (distance) P-C4' energy: -66.451 flat angles C4'-P-C4' energy: -70.821 flat angles P-C4'-P energy: -52.974 tors. eta vs tors. theta energy: -106.330 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1363.702053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.702053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.902053 (E_RNA) where: Base-Base interactions energy: -770.237 where: short stacking energy: -321.271 Base-Backbone interact. energy: -1.143 local terms energy: -347.521788 where: bonds (distance) C4'-P energy: -74.323 bonds (distance) P-C4' energy: -64.841 flat angles C4'-P-C4' energy: -79.109 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -87.064 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1311.626995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.626995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.826995 (E_RNA) where: Base-Base interactions energy: -726.342 where: short stacking energy: -293.345 Base-Backbone interact. energy: -2.029 local terms energy: -347.455732 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -68.914 flat angles C4'-P-C4' energy: -84.083 flat angles P-C4'-P energy: -56.698 tors. eta vs tors. theta energy: -83.767 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1264.737284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.737284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.737284 (E_RNA) where: Base-Base interactions energy: -709.270 where: short stacking energy: -294.245 Base-Backbone interact. energy: 2.320 local terms energy: -323.787829 where: bonds (distance) C4'-P energy: -62.185 bonds (distance) P-C4' energy: -70.031 flat angles C4'-P-C4' energy: -66.425 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -76.731 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1241.252883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.252883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.052883 (E_RNA) where: Base-Base interactions energy: -707.350 where: short stacking energy: -279.204 Base-Backbone interact. energy: -0.617 local terms energy: -301.085854 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -67.283 flat angles C4'-P-C4' energy: -64.435 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1586.271819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.271819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.471819 (E_RNA) where: Base-Base interactions energy: -919.191 where: short stacking energy: -388.451 Base-Backbone interact. energy: -2.244 local terms energy: -420.036514 where: bonds (distance) C4'-P energy: -79.751 bonds (distance) P-C4' energy: -73.321 flat angles C4'-P-C4' energy: -87.478 flat angles P-C4'-P energy: -56.412 tors. eta vs tors. theta energy: -123.074 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1575.984572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.984572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.184572 (E_RNA) where: Base-Base interactions energy: -906.352 where: short stacking energy: -396.067 Base-Backbone interact. energy: -3.943 local terms energy: -420.889575 where: bonds (distance) C4'-P energy: -79.606 bonds (distance) P-C4' energy: -80.373 flat angles C4'-P-C4' energy: -85.294 flat angles P-C4'-P energy: -63.098 tors. eta vs tors. theta energy: -112.518 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1543.000888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.000888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.000888 (E_RNA) where: Base-Base interactions energy: -909.582 where: short stacking energy: -380.488 Base-Backbone interact. energy: -1.191 local terms energy: -389.228178 where: bonds (distance) C4'-P energy: -70.369 bonds (distance) P-C4' energy: -65.816 flat angles C4'-P-C4' energy: -89.166 flat angles P-C4'-P energy: -53.141 tors. eta vs tors. theta energy: -110.735 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1486.485350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.485350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.885350 (E_RNA) where: Base-Base interactions energy: -886.061 where: short stacking energy: -370.667 Base-Backbone interact. energy: -2.192 local terms energy: -360.631793 where: bonds (distance) C4'-P energy: -70.416 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -66.166 flat angles P-C4'-P energy: -54.510 tors. eta vs tors. theta energy: -110.081 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1445.389946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.389946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.389946 (E_RNA) where: Base-Base interactions energy: -835.245 where: short stacking energy: -353.522 Base-Backbone interact. energy: -3.402 local terms energy: -363.742550 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -81.377 flat angles P-C4'-P energy: -48.465 tors. eta vs tors. theta energy: -99.538 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1397.436449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.436449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.436449 (E_RNA) where: Base-Base interactions energy: -810.506 where: short stacking energy: -339.078 Base-Backbone interact. energy: -1.419 local terms energy: -342.511171 where: bonds (distance) C4'-P energy: -62.577 bonds (distance) P-C4' energy: -63.156 flat angles C4'-P-C4' energy: -80.770 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -91.639 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1337.429169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.429169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.429169 (E_RNA) where: Base-Base interactions energy: -757.061 where: short stacking energy: -308.169 Base-Backbone interact. energy: -0.460 local terms energy: -345.908578 where: bonds (distance) C4'-P energy: -63.261 bonds (distance) P-C4' energy: -67.228 flat angles C4'-P-C4' energy: -86.345 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -81.469 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1309.168789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.168789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.768789 (E_RNA) where: Base-Base interactions energy: -754.867 where: short stacking energy: -314.572 Base-Backbone interact. energy: 1.715 local terms energy: -316.616561 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -60.846 flat angles C4'-P-C4' energy: -64.468 flat angles P-C4'-P energy: -42.909 tors. eta vs tors. theta energy: -86.257 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1249.823503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.823503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.223503 (E_RNA) where: Base-Base interactions energy: -704.603 where: short stacking energy: -279.515 Base-Backbone interact. energy: -1.297 local terms energy: -306.322906 where: bonds (distance) C4'-P energy: -62.325 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -70.768 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1232.640624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.640624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.040624 (E_RNA) where: Base-Base interactions energy: -722.728 where: short stacking energy: -283.201 Base-Backbone interact. energy: 1.749 local terms energy: -274.061170 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -65.320 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -69.492 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1599.422647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.422647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.222647 (E_RNA) where: Base-Base interactions energy: -918.374 where: short stacking energy: -390.911 Base-Backbone interact. energy: -1.660 local terms energy: -438.188134 where: bonds (distance) C4'-P energy: -78.836 bonds (distance) P-C4' energy: -82.939 flat angles C4'-P-C4' energy: -93.597 flat angles P-C4'-P energy: -66.576 tors. eta vs tors. theta energy: -116.241 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1576.395996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.395996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.395996 (E_RNA) where: Base-Base interactions energy: -929.612 where: short stacking energy: -390.170 Base-Backbone interact. energy: -4.505 local terms energy: -399.278883 where: bonds (distance) C4'-P energy: -76.699 bonds (distance) P-C4' energy: -74.861 flat angles C4'-P-C4' energy: -80.259 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -119.137 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1533.366048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.366048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.166048 (E_RNA) where: Base-Base interactions energy: -900.491 where: short stacking energy: -377.619 Base-Backbone interact. energy: -2.242 local terms energy: -389.433141 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -77.982 flat angles C4'-P-C4' energy: -86.931 flat angles P-C4'-P energy: -59.893 tors. eta vs tors. theta energy: -112.903 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1509.609728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.609728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.609728 (E_RNA) where: Base-Base interactions energy: -859.626 where: short stacking energy: -356.336 Base-Backbone interact. energy: -4.878 local terms energy: -402.105792 where: bonds (distance) C4'-P energy: -75.165 bonds (distance) P-C4' energy: -75.039 flat angles C4'-P-C4' energy: -81.367 flat angles P-C4'-P energy: -64.525 tors. eta vs tors. theta energy: -106.010 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1445.887687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.887687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.887687 (E_RNA) where: Base-Base interactions energy: -839.335 where: short stacking energy: -344.864 Base-Backbone interact. energy: -1.482 local terms energy: -362.071412 where: bonds (distance) C4'-P energy: -77.191 bonds (distance) P-C4' energy: -65.873 flat angles C4'-P-C4' energy: -75.645 flat angles P-C4'-P energy: -54.692 tors. eta vs tors. theta energy: -88.670 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1429.492614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.492614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.492614 (E_RNA) where: Base-Base interactions energy: -813.148 where: short stacking energy: -350.881 Base-Backbone interact. energy: -0.796 local terms energy: -372.548063 where: bonds (distance) C4'-P energy: -82.113 bonds (distance) P-C4' energy: -61.952 flat angles C4'-P-C4' energy: -73.599 flat angles P-C4'-P energy: -51.330 tors. eta vs tors. theta energy: -103.554 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1325.035824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.035824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.435824 (E_RNA) where: Base-Base interactions energy: -748.878 where: short stacking energy: -310.511 Base-Backbone interact. energy: -2.733 local terms energy: -335.824622 where: bonds (distance) C4'-P energy: -78.927 bonds (distance) P-C4' energy: -65.803 flat angles C4'-P-C4' energy: -84.156 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -73.765 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1304.171357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.171357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.971357 (E_RNA) where: Base-Base interactions energy: -757.752 where: short stacking energy: -306.189 Base-Backbone interact. energy: 2.067 local terms energy: -307.286025 where: bonds (distance) C4'-P energy: -52.968 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -80.571 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1271.570925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.570925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.570925 (E_RNA) where: Base-Base interactions energy: -704.146 where: short stacking energy: -283.026 Base-Backbone interact. energy: 1.301 local terms energy: -325.725773 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -73.818 flat angles C4'-P-C4' energy: -80.512 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -75.328 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1240.969800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.969800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.169800 (E_RNA) where: Base-Base interactions energy: -707.885 where: short stacking energy: -287.307 Base-Backbone interact. energy: -2.332 local terms energy: -294.952633 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -67.154 flat angles C4'-P-C4' energy: -66.991 flat angles P-C4'-P energy: -47.517 tors. eta vs tors. theta energy: -72.174 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1577.412855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.412855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.412855 (E_RNA) where: Base-Base interactions energy: -903.284 where: short stacking energy: -384.122 Base-Backbone interact. energy: -2.572 local terms energy: -428.557138 where: bonds (distance) C4'-P energy: -79.046 bonds (distance) P-C4' energy: -80.888 flat angles C4'-P-C4' energy: -93.608 flat angles P-C4'-P energy: -59.605 tors. eta vs tors. theta energy: -115.409 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1599.231593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.231593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.231593 (E_RNA) where: Base-Base interactions energy: -934.108 where: short stacking energy: -397.836 Base-Backbone interact. energy: -2.395 local terms energy: -419.728451 where: bonds (distance) C4'-P energy: -71.679 bonds (distance) P-C4' energy: -72.056 flat angles C4'-P-C4' energy: -91.698 flat angles P-C4'-P energy: -63.798 tors. eta vs tors. theta energy: -120.497 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1519.899219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.899219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.299219 (E_RNA) where: Base-Base interactions energy: -890.473 where: short stacking energy: -382.779 Base-Backbone interact. energy: -2.281 local terms energy: -389.545010 where: bonds (distance) C4'-P energy: -71.356 bonds (distance) P-C4' energy: -67.402 flat angles C4'-P-C4' energy: -84.372 flat angles P-C4'-P energy: -55.229 tors. eta vs tors. theta energy: -111.185 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1513.349282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.349282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.949282 (E_RNA) where: Base-Base interactions energy: -896.056 where: short stacking energy: -377.801 Base-Backbone interact. energy: -0.721 local terms energy: -377.171620 where: bonds (distance) C4'-P energy: -77.960 bonds (distance) P-C4' energy: -62.230 flat angles C4'-P-C4' energy: -81.697 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -106.921 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1464.390381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.390381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.790381 (E_RNA) where: Base-Base interactions energy: -852.673 where: short stacking energy: -349.888 Base-Backbone interact. energy: -3.209 local terms energy: -370.908460 where: bonds (distance) C4'-P energy: -69.162 bonds (distance) P-C4' energy: -70.181 flat angles C4'-P-C4' energy: -81.803 flat angles P-C4'-P energy: -52.987 tors. eta vs tors. theta energy: -96.776 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1403.088394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.088394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.288394 (E_RNA) where: Base-Base interactions energy: -807.759 where: short stacking energy: -345.264 Base-Backbone interact. energy: 0.211 local terms energy: -359.740762 where: bonds (distance) C4'-P energy: -63.426 bonds (distance) P-C4' energy: -72.344 flat angles C4'-P-C4' energy: -76.622 flat angles P-C4'-P energy: -54.942 tors. eta vs tors. theta energy: -92.406 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1326.569110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.369110 (E_RNA) where: Base-Base interactions energy: -749.943 where: short stacking energy: -303.241 Base-Backbone interact. energy: 4.881 local terms energy: -349.306801 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -74.252 flat angles C4'-P-C4' energy: -82.644 flat angles P-C4'-P energy: -46.605 tors. eta vs tors. theta energy: -82.478 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1339.429941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.429941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.229941 (E_RNA) where: Base-Base interactions energy: -753.407 where: short stacking energy: -311.351 Base-Backbone interact. energy: -0.745 local terms energy: -344.078323 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -74.051 flat angles P-C4'-P energy: -49.844 tors. eta vs tors. theta energy: -86.892 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1287.156821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.156821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.356821 (E_RNA) where: Base-Base interactions energy: -732.754 where: short stacking energy: -311.987 Base-Backbone interact. energy: -0.537 local terms energy: -318.065533 where: bonds (distance) C4'-P energy: -66.702 bonds (distance) P-C4' energy: -62.537 flat angles C4'-P-C4' energy: -75.009 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -76.882 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1243.642089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.642089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.642089 (E_RNA) where: Base-Base interactions energy: -700.369 where: short stacking energy: -294.913 Base-Backbone interact. energy: -0.800 local terms energy: -308.473680 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -67.111 flat angles P-C4'-P energy: -44.846 tors. eta vs tors. theta energy: -79.690 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1596.976118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.976118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.976118 (E_RNA) where: Base-Base interactions energy: -923.747 where: short stacking energy: -410.857 Base-Backbone interact. energy: -3.105 local terms energy: -427.123829 where: bonds (distance) C4'-P energy: -72.827 bonds (distance) P-C4' energy: -83.625 flat angles C4'-P-C4' energy: -88.200 flat angles P-C4'-P energy: -63.636 tors. eta vs tors. theta energy: -118.836 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1582.746481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.746481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.946481 (E_RNA) where: Base-Base interactions energy: -919.032 where: short stacking energy: -392.080 Base-Backbone interact. energy: -1.715 local terms energy: -417.199513 where: bonds (distance) C4'-P energy: -76.040 bonds (distance) P-C4' energy: -80.249 flat angles C4'-P-C4' energy: -87.142 flat angles P-C4'-P energy: -56.857 tors. eta vs tors. theta energy: -116.912 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1537.957372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.957372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.957372 (E_RNA) where: Base-Base interactions energy: -894.358 where: short stacking energy: -363.952 Base-Backbone interact. energy: -2.657 local terms energy: -397.942540 where: bonds (distance) C4'-P energy: -72.678 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -86.618 flat angles P-C4'-P energy: -56.745 tors. eta vs tors. theta energy: -116.285 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1467.311159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.311159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.311159 (E_RNA) where: Base-Base interactions energy: -848.027 where: short stacking energy: -352.755 Base-Backbone interact. energy: -2.800 local terms energy: -373.484106 where: bonds (distance) C4'-P energy: -72.031 bonds (distance) P-C4' energy: -64.236 flat angles C4'-P-C4' energy: -91.879 flat angles P-C4'-P energy: -51.738 tors. eta vs tors. theta energy: -93.601 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1495.705923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.705923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.705923 (E_RNA) where: Base-Base interactions energy: -877.319 where: short stacking energy: -362.885 Base-Backbone interact. energy: -2.931 local terms energy: -372.456229 where: bonds (distance) C4'-P energy: -70.045 bonds (distance) P-C4' energy: -72.980 flat angles C4'-P-C4' energy: -85.869 flat angles P-C4'-P energy: -43.370 tors. eta vs tors. theta energy: -100.192 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1392.048806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.048806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.848806 (E_RNA) where: Base-Base interactions energy: -792.924 where: short stacking energy: -319.141 Base-Backbone interact. energy: -2.521 local terms energy: -355.403441 where: bonds (distance) C4'-P energy: -64.800 bonds (distance) P-C4' energy: -78.017 flat angles C4'-P-C4' energy: -84.453 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -78.760 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1336.052637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.052637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.252637 (E_RNA) where: Base-Base interactions energy: -780.426 where: short stacking energy: -336.981 Base-Backbone interact. energy: 2.172 local terms energy: -312.998928 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -69.278 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1295.390665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.390665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.190665 (E_RNA) where: Base-Base interactions energy: -718.777 where: short stacking energy: -304.148 Base-Backbone interact. energy: -0.014 local terms energy: -335.399914 where: bonds (distance) C4'-P energy: -73.321 bonds (distance) P-C4' energy: -68.626 flat angles C4'-P-C4' energy: -72.476 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -71.226 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1278.203081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.203081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.203081 (E_RNA) where: Base-Base interactions energy: -726.175 where: short stacking energy: -287.867 Base-Backbone interact. energy: 0.242 local terms energy: -309.269380 where: bonds (distance) C4'-P energy: -58.790 bonds (distance) P-C4' energy: -60.136 flat angles C4'-P-C4' energy: -70.941 flat angles P-C4'-P energy: -49.201 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1184.814250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.814250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.614250 (E_RNA) where: Base-Base interactions energy: -653.321 where: short stacking energy: -262.894 Base-Backbone interact. energy: -0.326 local terms energy: -298.967420 where: bonds (distance) C4'-P energy: -54.632 bonds (distance) P-C4' energy: -65.300 flat angles C4'-P-C4' energy: -66.805 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -69.196 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1575.469640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.469640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.669640 (E_RNA) where: Base-Base interactions energy: -914.552 where: short stacking energy: -404.156 Base-Backbone interact. energy: -2.977 local terms energy: -413.140097 where: bonds (distance) C4'-P energy: -72.497 bonds (distance) P-C4' energy: -82.739 flat angles C4'-P-C4' energy: -88.392 flat angles P-C4'-P energy: -51.701 tors. eta vs tors. theta energy: -117.812 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1574.154681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.154681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.354681 (E_RNA) where: Base-Base interactions energy: -910.885 where: short stacking energy: -379.006 Base-Backbone interact. energy: -4.786 local terms energy: -413.683815 where: bonds (distance) C4'-P energy: -72.704 bonds (distance) P-C4' energy: -76.803 flat angles C4'-P-C4' energy: -88.169 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -114.289 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1528.620701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.620701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.820701 (E_RNA) where: Base-Base interactions energy: -875.813 where: short stacking energy: -365.846 Base-Backbone interact. energy: -2.334 local terms energy: -405.673061 where: bonds (distance) C4'-P energy: -62.863 bonds (distance) P-C4' energy: -81.651 flat angles C4'-P-C4' energy: -82.259 flat angles P-C4'-P energy: -63.742 tors. eta vs tors. theta energy: -115.158 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1461.521862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.521862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.121862 (E_RNA) where: Base-Base interactions energy: -848.728 where: short stacking energy: -361.280 Base-Backbone interact. energy: -2.690 local terms energy: -370.703941 where: bonds (distance) C4'-P energy: -70.183 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -82.353 flat angles P-C4'-P energy: -52.588 tors. eta vs tors. theta energy: -97.504 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1472.279000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.279000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.479000 (E_RNA) where: Base-Base interactions energy: -847.068 where: short stacking energy: -363.327 Base-Backbone interact. energy: -3.044 local terms energy: -377.366463 where: bonds (distance) C4'-P energy: -69.204 bonds (distance) P-C4' energy: -68.248 flat angles C4'-P-C4' energy: -82.001 flat angles P-C4'-P energy: -61.931 tors. eta vs tors. theta energy: -95.982 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1386.638408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.638408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.438408 (E_RNA) where: Base-Base interactions energy: -794.607 where: short stacking energy: -316.831 Base-Backbone interact. energy: 5.008 local terms energy: -355.839549 where: bonds (distance) C4'-P energy: -70.164 bonds (distance) P-C4' energy: -66.107 flat angles C4'-P-C4' energy: -80.236 flat angles P-C4'-P energy: -49.332 tors. eta vs tors. theta energy: -90.000 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1347.296642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.296642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.896642 (E_RNA) where: Base-Base interactions energy: -760.182 where: short stacking energy: -326.811 Base-Backbone interact. energy: 0.041 local terms energy: -347.755051 where: bonds (distance) C4'-P energy: -71.820 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -75.200 flat angles P-C4'-P energy: -54.880 tors. eta vs tors. theta energy: -86.834 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1329.929346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.929346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.529346 (E_RNA) where: Base-Base interactions energy: -771.051 where: short stacking energy: -310.087 Base-Backbone interact. energy: -2.135 local terms energy: -317.343439 where: bonds (distance) C4'-P energy: -58.077 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -65.456 flat angles P-C4'-P energy: -44.999 tors. eta vs tors. theta energy: -85.069 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1250.208988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.208988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.008988 (E_RNA) where: Base-Base interactions energy: -686.692 where: short stacking energy: -281.340 Base-Backbone interact. energy: 1.733 local terms energy: -324.050134 where: bonds (distance) C4'-P energy: -63.521 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -73.829 flat angles P-C4'-P energy: -47.745 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1241.446929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.446929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.046929 (E_RNA) where: Base-Base interactions energy: -700.997 where: short stacking energy: -293.991 Base-Backbone interact. energy: -2.308 local terms energy: -298.741641 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -74.942 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -80.263 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1601.981730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.981730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.981730 (E_RNA) where: Base-Base interactions energy: -954.869 where: short stacking energy: -391.518 Base-Backbone interact. energy: -1.926 local terms energy: -402.187266 where: bonds (distance) C4'-P energy: -63.967 bonds (distance) P-C4' energy: -83.109 flat angles C4'-P-C4' energy: -86.606 flat angles P-C4'-P energy: -55.018 tors. eta vs tors. theta energy: -113.488 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1567.736729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.736729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.736729 (E_RNA) where: Base-Base interactions energy: -903.806 where: short stacking energy: -379.680 Base-Backbone interact. energy: -0.450 local terms energy: -420.480124 where: bonds (distance) C4'-P energy: -73.955 bonds (distance) P-C4' energy: -84.079 flat angles C4'-P-C4' energy: -82.307 flat angles P-C4'-P energy: -60.353 tors. eta vs tors. theta energy: -119.786 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1526.370724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.370724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.370724 (E_RNA) where: Base-Base interactions energy: -892.159 where: short stacking energy: -389.317 Base-Backbone interact. energy: -2.199 local terms energy: -389.011984 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -76.283 flat angles C4'-P-C4' energy: -83.197 flat angles P-C4'-P energy: -58.741 tors. eta vs tors. theta energy: -111.810 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1501.930612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.930612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.330612 (E_RNA) where: Base-Base interactions energy: -878.830 where: short stacking energy: -376.242 Base-Backbone interact. energy: -2.620 local terms energy: -382.880436 where: bonds (distance) C4'-P energy: -64.006 bonds (distance) P-C4' energy: -74.262 flat angles C4'-P-C4' energy: -82.425 flat angles P-C4'-P energy: -51.932 tors. eta vs tors. theta energy: -110.256 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1436.713901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.713901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.913901 (E_RNA) where: Base-Base interactions energy: -841.164 where: short stacking energy: -342.340 Base-Backbone interact. energy: -1.283 local terms energy: -358.466417 where: bonds (distance) C4'-P energy: -58.839 bonds (distance) P-C4' energy: -79.185 flat angles C4'-P-C4' energy: -69.023 flat angles P-C4'-P energy: -53.212 tors. eta vs tors. theta energy: -98.208 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1340.240506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.240506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.840506 (E_RNA) where: Base-Base interactions energy: -769.084 where: short stacking energy: -332.133 Base-Backbone interact. energy: -2.679 local terms energy: -329.077632 where: bonds (distance) C4'-P energy: -53.526 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -75.040 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -79.452 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1316.450086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.450086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.450086 (E_RNA) where: Base-Base interactions energy: -759.154 where: short stacking energy: -312.441 Base-Backbone interact. energy: -2.362 local terms energy: -311.934628 where: bonds (distance) C4'-P energy: -59.177 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -79.374 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -77.356 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1341.252459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.252459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.252459 (E_RNA) where: Base-Base interactions energy: -746.613 where: short stacking energy: -316.011 Base-Backbone interact. energy: -1.577 local terms energy: -350.062293 where: bonds (distance) C4'-P energy: -66.599 bonds (distance) P-C4' energy: -66.679 flat angles C4'-P-C4' energy: -78.383 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -97.177 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1238.816314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.816314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.816314 (E_RNA) where: Base-Base interactions energy: -695.086 where: short stacking energy: -286.039 Base-Backbone interact. energy: -2.888 local terms energy: -306.842674 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -71.099 flat angles C4'-P-C4' energy: -69.833 flat angles P-C4'-P energy: -44.502 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1261.826019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.826019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.626019 (E_RNA) where: Base-Base interactions energy: -703.486 where: short stacking energy: -285.236 Base-Backbone interact. energy: -2.319 local terms energy: -314.820936 where: bonds (distance) C4'-P energy: -59.921 bonds (distance) P-C4' energy: -66.119 flat angles C4'-P-C4' energy: -72.146 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -76.092 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1606.230024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.230024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.430024 (E_RNA) where: Base-Base interactions energy: -937.097 where: short stacking energy: -394.521 Base-Backbone interact. energy: -1.710 local terms energy: -422.622369 where: bonds (distance) C4'-P energy: -75.688 bonds (distance) P-C4' energy: -77.757 flat angles C4'-P-C4' energy: -92.308 flat angles P-C4'-P energy: -63.704 tors. eta vs tors. theta energy: -113.166 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1575.081732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.081732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.081732 (E_RNA) where: Base-Base interactions energy: -931.856 where: short stacking energy: -388.513 Base-Backbone interact. energy: -3.365 local terms energy: -396.859941 where: bonds (distance) C4'-P energy: -72.114 bonds (distance) P-C4' energy: -69.289 flat angles C4'-P-C4' energy: -84.754 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -120.510 Dist. restrs. and SS energy: -243.000 (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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1536.492358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.492358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.492358 (E_RNA) where: Base-Base interactions energy: -891.240 where: short stacking energy: -376.982 Base-Backbone interact. energy: -0.124 local terms energy: -402.128515 where: bonds (distance) C4'-P energy: -79.690 bonds (distance) P-C4' energy: -69.768 flat angles C4'-P-C4' energy: -88.401 flat angles P-C4'-P energy: -49.947 tors. eta vs tors. theta energy: -114.323 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1511.622312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.622312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.422312 (E_RNA) where: Base-Base interactions energy: -877.767 where: short stacking energy: -381.306 Base-Backbone interact. energy: -1.385 local terms energy: -391.270867 where: bonds (distance) C4'-P energy: -78.627 bonds (distance) P-C4' energy: -68.044 flat angles C4'-P-C4' energy: -73.645 flat angles P-C4'-P energy: -60.847 tors. eta vs tors. theta energy: -110.108 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1455.914763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.914763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.714763 (E_RNA) where: Base-Base interactions energy: -845.431 where: short stacking energy: -374.979 Base-Backbone interact. energy: -2.559 local terms energy: -366.724764 where: bonds (distance) C4'-P energy: -62.653 bonds (distance) P-C4' energy: -71.555 flat angles C4'-P-C4' energy: -79.709 flat angles P-C4'-P energy: -52.337 tors. eta vs tors. theta energy: -100.471 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1381.640424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1381.640424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.240424 (E_RNA) where: Base-Base interactions energy: -782.326 where: short stacking energy: -329.452 Base-Backbone interact. energy: -1.810 local terms energy: -358.104380 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -77.897 flat angles C4'-P-C4' energy: -81.325 flat angles P-C4'-P energy: -59.980 tors. eta vs tors. theta energy: -83.228 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1358.496454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.496454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.096454 (E_RNA) where: Base-Base interactions energy: -772.663 where: short stacking energy: -320.986 Base-Backbone interact. energy: 3.434 local terms energy: -349.866855 where: bonds (distance) C4'-P energy: -53.006 bonds (distance) P-C4' energy: -74.912 flat angles C4'-P-C4' energy: -80.825 flat angles P-C4'-P energy: -55.012 tors. eta vs tors. theta energy: -86.112 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1300.325783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.325783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.325783 (E_RNA) where: Base-Base interactions energy: -743.497 where: short stacking energy: -315.292 Base-Backbone interact. energy: -0.873 local terms energy: -321.955727 where: bonds (distance) C4'-P energy: -62.389 bonds (distance) P-C4' energy: -59.990 flat angles C4'-P-C4' energy: -73.539 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -82.922 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1279.871478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.871478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.871478 (E_RNA) where: Base-Base interactions energy: -708.433 where: short stacking energy: -290.671 Base-Backbone interact. energy: -0.733 local terms energy: -327.705790 where: bonds (distance) C4'-P energy: -68.069 bonds (distance) P-C4' energy: -72.410 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -71.530 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1231.606736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.606736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.006736 (E_RNA) where: Base-Base interactions energy: -701.500 where: short stacking energy: -281.560 Base-Backbone interact. energy: 3.173 local terms energy: -295.679794 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -67.677 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1599.750814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.750814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.150814 (E_RNA) where: Base-Base interactions energy: -936.393 where: short stacking energy: -389.686 Base-Backbone interact. energy: -5.136 local terms energy: -420.622180 where: bonds (distance) C4'-P energy: -76.269 bonds (distance) P-C4' energy: -75.778 flat angles C4'-P-C4' energy: -82.447 flat angles P-C4'-P energy: -68.389 tors. eta vs tors. theta energy: -117.739 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1540.692248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.692248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.492248 (E_RNA) where: Base-Base interactions energy: -897.861 where: short stacking energy: -379.391 Base-Backbone interact. energy: -1.367 local terms energy: -400.264799 where: bonds (distance) C4'-P energy: -72.202 bonds (distance) P-C4' energy: -79.649 flat angles C4'-P-C4' energy: -89.730 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -108.313 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1560.810613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.810613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.810613 (E_RNA) where: Base-Base interactions energy: -907.086 where: short stacking energy: -379.541 Base-Backbone interact. energy: -2.868 local terms energy: -407.856852 where: bonds (distance) C4'-P energy: -72.405 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -86.369 flat angles P-C4'-P energy: -60.511 tors. eta vs tors. theta energy: -112.436 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1496.517169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.517169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.517169 (E_RNA) where: Base-Base interactions energy: -866.580 where: short stacking energy: -363.058 Base-Backbone interact. energy: -0.958 local terms energy: -385.978888 where: bonds (distance) C4'-P energy: -72.416 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -87.372 flat angles P-C4'-P energy: -56.951 tors. eta vs tors. theta energy: -100.353 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1436.511941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.511941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.111941 (E_RNA) where: Base-Base interactions energy: -838.777 where: short stacking energy: -352.750 Base-Backbone interact. energy: -0.573 local terms energy: -357.761804 where: bonds (distance) C4'-P energy: -75.207 bonds (distance) P-C4' energy: -64.034 flat angles C4'-P-C4' energy: -79.858 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -94.357 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1391.141738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.141738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.341738 (E_RNA) where: Base-Base interactions energy: -788.934 where: short stacking energy: -336.485 Base-Backbone interact. energy: -2.037 local terms energy: -355.371384 where: bonds (distance) C4'-P energy: -68.209 bonds (distance) P-C4' energy: -59.253 flat angles C4'-P-C4' energy: -82.229 flat angles P-C4'-P energy: -54.963 tors. eta vs tors. theta energy: -90.718 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1341.463230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.463230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.663230 (E_RNA) where: Base-Base interactions energy: -755.798 where: short stacking energy: -317.861 Base-Backbone interact. energy: -0.774 local terms energy: -349.091106 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -79.643 flat angles C4'-P-C4' energy: -80.461 flat angles P-C4'-P energy: -53.588 tors. eta vs tors. theta energy: -78.755 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1342.514019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.514019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.114019 (E_RNA) where: Base-Base interactions energy: -757.918 where: short stacking energy: -311.150 Base-Backbone interact. energy: 1.062 local terms energy: -346.257837 where: bonds (distance) C4'-P energy: -59.131 bonds (distance) P-C4' energy: -75.739 flat angles C4'-P-C4' energy: -77.606 flat angles P-C4'-P energy: -50.044 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1264.633400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.633400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.233400 (E_RNA) where: Base-Base interactions energy: -725.562 where: short stacking energy: -292.075 Base-Backbone interact. energy: -1.616 local terms energy: -307.054941 where: bonds (distance) C4'-P energy: -63.690 bonds (distance) P-C4' energy: -73.135 flat angles C4'-P-C4' energy: -55.799 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -75.947 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1246.263178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.263178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.063178 (E_RNA) where: Base-Base interactions energy: -696.245 where: short stacking energy: -280.825 Base-Backbone interact. energy: 0.754 local terms energy: -309.572001 where: bonds (distance) C4'-P energy: -73.659 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -77.803 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -69.015 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1590.643303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.643303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.843303 (E_RNA) where: Base-Base interactions energy: -908.566 where: short stacking energy: -377.967 Base-Backbone interact. energy: -3.555 local terms energy: -433.722366 where: bonds (distance) C4'-P energy: -73.958 bonds (distance) P-C4' energy: -81.733 flat angles C4'-P-C4' energy: -92.112 flat angles P-C4'-P energy: -71.508 tors. eta vs tors. theta energy: -114.411 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1589.649076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.649076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.449076 (E_RNA) where: Base-Base interactions energy: -925.269 where: short stacking energy: -397.375 Base-Backbone interact. energy: -2.478 local terms energy: -420.701655 where: bonds (distance) C4'-P energy: -75.041 bonds (distance) P-C4' energy: -79.365 flat angles C4'-P-C4' energy: -89.406 flat angles P-C4'-P energy: -59.113 tors. eta vs tors. theta energy: -117.777 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1544.192625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.192625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.192625 (E_RNA) where: Base-Base interactions energy: -916.421 where: short stacking energy: -390.961 Base-Backbone interact. energy: -3.536 local terms energy: -381.235957 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -71.144 flat angles C4'-P-C4' energy: -74.398 flat angles P-C4'-P energy: -62.499 tors. eta vs tors. theta energy: -112.422 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1494.227037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.227037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.227037 (E_RNA) where: Base-Base interactions energy: -860.862 where: short stacking energy: -371.606 Base-Backbone interact. energy: -1.963 local terms energy: -388.402424 where: bonds (distance) C4'-P energy: -69.301 bonds (distance) P-C4' energy: -73.176 flat angles C4'-P-C4' energy: -83.795 flat angles P-C4'-P energy: -57.316 tors. eta vs tors. theta energy: -104.815 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1458.969361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.969361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.769361 (E_RNA) where: Base-Base interactions energy: -870.819 where: short stacking energy: -371.793 Base-Backbone interact. energy: 1.994 local terms energy: -348.944145 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -70.420 flat angles C4'-P-C4' energy: -81.029 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -103.925 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1388.302826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.302826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.302826 (E_RNA) where: Base-Base interactions energy: -782.983 where: short stacking energy: -319.328 Base-Backbone interact. energy: -1.990 local terms energy: -360.329529 where: bonds (distance) C4'-P energy: -72.238 bonds (distance) P-C4' energy: -80.514 flat angles C4'-P-C4' energy: -79.474 flat angles P-C4'-P energy: -48.052 tors. eta vs tors. theta energy: -80.050 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1355.567728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.567728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.567728 (E_RNA) where: Base-Base interactions energy: -773.569 where: short stacking energy: -316.970 Base-Backbone interact. energy: -0.038 local terms energy: -338.960508 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -67.205 flat angles C4'-P-C4' energy: -66.321 flat angles P-C4'-P energy: -54.577 tors. eta vs tors. theta energy: -94.079 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1331.326887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.326887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.126887 (E_RNA) where: Base-Base interactions energy: -746.207 where: short stacking energy: -317.970 Base-Backbone interact. energy: -1.910 local terms energy: -342.009846 where: bonds (distance) C4'-P energy: -74.246 bonds (distance) P-C4' energy: -65.211 flat angles C4'-P-C4' energy: -65.171 flat angles P-C4'-P energy: -42.929 tors. eta vs tors. theta energy: -94.452 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1274.354225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.354225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.354225 (E_RNA) where: Base-Base interactions energy: -734.049 where: short stacking energy: -298.176 Base-Backbone interact. energy: 1.040 local terms energy: -298.345572 where: bonds (distance) C4'-P energy: -65.088 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -70.766 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -71.055 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1240.180043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.180043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.980043 (E_RNA) where: Base-Base interactions energy: -687.466 where: short stacking energy: -275.929 Base-Backbone interact. energy: 1.726 local terms energy: -322.239843 where: bonds (distance) C4'-P energy: -70.154 bonds (distance) P-C4' energy: -71.192 flat angles C4'-P-C4' energy: -68.378 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1591.611499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.611499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.411499 (E_RNA) where: Base-Base interactions energy: -927.853 where: short stacking energy: -404.208 Base-Backbone interact. energy: -2.659 local terms energy: -419.899604 where: bonds (distance) C4'-P energy: -78.260 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -98.192 flat angles P-C4'-P energy: -52.110 tors. eta vs tors. theta energy: -114.471 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1569.113096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.113096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.913096 (E_RNA) where: Base-Base interactions energy: -927.436 where: short stacking energy: -401.831 Base-Backbone interact. energy: -3.372 local terms energy: -397.106027 where: bonds (distance) C4'-P energy: -65.894 bonds (distance) P-C4' energy: -77.231 flat angles C4'-P-C4' energy: -82.945 flat angles P-C4'-P energy: -56.439 tors. eta vs tors. theta energy: -114.598 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1537.990912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.990912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.790912 (E_RNA) where: Base-Base interactions energy: -895.454 where: short stacking energy: -380.942 Base-Backbone interact. energy: -2.976 local terms energy: -398.361513 where: bonds (distance) C4'-P energy: -72.483 bonds (distance) P-C4' energy: -79.263 flat angles C4'-P-C4' energy: -86.956 flat angles P-C4'-P energy: -51.347 tors. eta vs tors. theta energy: -108.313 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1488.267798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.267798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.867798 (E_RNA) where: Base-Base interactions energy: -859.942 where: short stacking energy: -367.582 Base-Backbone interact. energy: -0.485 local terms energy: -388.440318 where: bonds (distance) C4'-P energy: -69.039 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -81.368 flat angles P-C4'-P energy: -57.864 tors. eta vs tors. theta energy: -108.806 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1450.396484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.396484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.796484 (E_RNA) where: Base-Base interactions energy: -835.182 where: short stacking energy: -343.782 Base-Backbone interact. energy: -1.937 local terms energy: -375.677460 where: bonds (distance) C4'-P energy: -66.583 bonds (distance) P-C4' energy: -71.114 flat angles C4'-P-C4' energy: -83.315 flat angles P-C4'-P energy: -58.831 tors. eta vs tors. theta energy: -95.835 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1393.213164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.213164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.213164 (E_RNA) where: Base-Base interactions energy: -784.728 where: short stacking energy: -325.461 Base-Backbone interact. energy: -3.659 local terms energy: -361.825660 where: bonds (distance) C4'-P energy: -73.285 bonds (distance) P-C4' energy: -75.612 flat angles C4'-P-C4' energy: -69.065 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -92.021 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1344.817024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.817024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.817024 (E_RNA) where: Base-Base interactions energy: -767.902 where: short stacking energy: -317.983 Base-Backbone interact. energy: 1.531 local terms energy: -335.446116 where: bonds (distance) C4'-P energy: -69.219 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -75.651 flat angles P-C4'-P energy: -48.472 tors. eta vs tors. theta energy: -87.250 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1303.516490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.516490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.716490 (E_RNA) where: Base-Base interactions energy: -748.585 where: short stacking energy: -310.355 Base-Backbone interact. energy: -2.438 local terms energy: -316.693920 where: bonds (distance) C4'-P energy: -71.623 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -73.466 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1267.560394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.560394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.560394 (E_RNA) where: Base-Base interactions energy: -707.460 where: short stacking energy: -304.688 Base-Backbone interact. energy: 0.326 local terms energy: -326.426385 where: bonds (distance) C4'-P energy: -62.596 bonds (distance) P-C4' energy: -69.929 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -87.480 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1250.861686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.861686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.661686 (E_RNA) where: Base-Base interactions energy: -693.302 where: short stacking energy: -284.683 Base-Backbone interact. energy: 1.284 local terms energy: -317.643354 where: bonds (distance) C4'-P energy: -58.914 bonds (distance) P-C4' energy: -75.644 flat angles C4'-P-C4' energy: -77.709 flat angles P-C4'-P energy: -39.651 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1608.638598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.638598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.638598 (E_RNA) where: Base-Base interactions energy: -921.120 where: short stacking energy: -400.778 Base-Backbone interact. energy: -1.292 local terms energy: -443.226174 where: bonds (distance) C4'-P energy: -80.013 bonds (distance) P-C4' energy: -77.325 flat angles C4'-P-C4' energy: -93.864 flat angles P-C4'-P energy: -66.828 tors. eta vs tors. theta energy: -125.197 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1578.280877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.280877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.080877 (E_RNA) where: Base-Base interactions energy: -931.534 where: short stacking energy: -407.438 Base-Backbone interact. energy: -4.317 local terms energy: -401.229254 where: bonds (distance) C4'-P energy: -68.632 bonds (distance) P-C4' energy: -70.208 flat angles C4'-P-C4' energy: -86.099 flat angles P-C4'-P energy: -60.072 tors. eta vs tors. theta energy: -116.218 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1511.820328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.820328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.620328 (E_RNA) where: Base-Base interactions energy: -879.482 where: short stacking energy: -359.173 Base-Backbone interact. energy: 0.294 local terms energy: -391.432501 where: bonds (distance) C4'-P energy: -76.766 bonds (distance) P-C4' energy: -74.552 flat angles C4'-P-C4' energy: -88.528 flat angles P-C4'-P energy: -48.641 tors. eta vs tors. theta energy: -102.945 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1528.811427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.811427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.411427 (E_RNA) where: Base-Base interactions energy: -900.720 where: short stacking energy: -380.027 Base-Backbone interact. energy: -1.352 local terms energy: -387.338780 where: bonds (distance) C4'-P energy: -66.721 bonds (distance) P-C4' energy: -69.427 flat angles C4'-P-C4' energy: -85.054 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -112.606 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1467.122024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.122024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.722024 (E_RNA) where: Base-Base interactions energy: -858.021 where: short stacking energy: -361.297 Base-Backbone interact. energy: -1.771 local terms energy: -367.930189 where: bonds (distance) C4'-P energy: -69.016 bonds (distance) P-C4' energy: -68.030 flat angles C4'-P-C4' energy: -70.772 flat angles P-C4'-P energy: -52.338 tors. eta vs tors. theta energy: -107.774 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1382.184152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.184152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.984152 (E_RNA) where: Base-Base interactions energy: -776.916 where: short stacking energy: -318.345 Base-Backbone interact. energy: -2.859 local terms energy: -361.209511 where: bonds (distance) C4'-P energy: -69.608 bonds (distance) P-C4' energy: -81.985 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -89.076 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1337.594748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.594748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.994748 (E_RNA) where: Base-Base interactions energy: -754.836 where: short stacking energy: -313.272 Base-Backbone interact. energy: -1.751 local terms energy: -343.407541 where: bonds (distance) C4'-P energy: -64.828 bonds (distance) P-C4' energy: -67.496 flat angles C4'-P-C4' energy: -81.631 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -82.134 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1302.684858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.684858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.084858 (E_RNA) where: Base-Base interactions energy: -752.033 where: short stacking energy: -323.155 Base-Backbone interact. energy: 0.233 local terms energy: -313.284500 where: bonds (distance) C4'-P energy: -60.793 bonds (distance) P-C4' energy: -56.884 flat angles C4'-P-C4' energy: -76.530 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1285.130228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.130228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.730228 (E_RNA) where: Base-Base interactions energy: -713.884 where: short stacking energy: -294.262 Base-Backbone interact. energy: -2.857 local terms energy: -328.989295 where: bonds (distance) C4'-P energy: -78.615 bonds (distance) P-C4' energy: -66.423 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -46.116 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1259.780836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.780836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.580836 (E_RNA) where: Base-Base interactions energy: -720.409 where: short stacking energy: -296.634 Base-Backbone interact. energy: -0.327 local terms energy: -297.844951 where: bonds (distance) C4'-P energy: -56.303 bonds (distance) P-C4' energy: -64.162 flat angles C4'-P-C4' energy: -60.029 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -76.834 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1609.454854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.454854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.454854 (E_RNA) where: Base-Base interactions energy: -920.631 where: short stacking energy: -402.836 Base-Backbone interact. energy: -1.343 local terms energy: -444.481226 where: bonds (distance) C4'-P energy: -76.837 bonds (distance) P-C4' energy: -83.791 flat angles C4'-P-C4' energy: -94.399 flat angles P-C4'-P energy: -62.796 tors. eta vs tors. theta energy: -126.658 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1563.283573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.283573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.883573 (E_RNA) where: Base-Base interactions energy: -920.285 where: short stacking energy: -383.589 Base-Backbone interact. energy: -1.724 local terms energy: -401.874921 where: bonds (distance) C4'-P energy: -76.100 bonds (distance) P-C4' energy: -83.079 flat angles C4'-P-C4' energy: -81.770 flat angles P-C4'-P energy: -53.656 tors. eta vs tors. theta energy: -107.270 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1533.460908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.460908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.460908 (E_RNA) where: Base-Base interactions energy: -894.957 where: short stacking energy: -381.473 Base-Backbone interact. energy: -3.600 local terms energy: -391.903689 where: bonds (distance) C4'-P energy: -70.091 bonds (distance) P-C4' energy: -65.884 flat angles C4'-P-C4' energy: -89.002 flat angles P-C4'-P energy: -55.561 tors. eta vs tors. theta energy: -111.366 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1525.683999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.683999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.883999 (E_RNA) where: Base-Base interactions energy: -889.380 where: short stacking energy: -369.754 Base-Backbone interact. energy: -2.393 local terms energy: -389.111174 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -80.564 flat angles C4'-P-C4' energy: -84.649 flat angles P-C4'-P energy: -52.269 tors. eta vs tors. theta energy: -111.264 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1419.842043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.842043 (E_RNA) where: Base-Base interactions energy: -804.528 where: short stacking energy: -336.008 Base-Backbone interact. energy: -2.253 local terms energy: -370.060750 where: bonds (distance) C4'-P energy: -77.665 bonds (distance) P-C4' energy: -68.283 flat angles C4'-P-C4' energy: -81.264 flat angles P-C4'-P energy: -48.091 tors. eta vs tors. theta energy: -94.759 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1382.790785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.790785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.590785 (E_RNA) where: Base-Base interactions energy: -798.610 where: short stacking energy: -349.477 Base-Backbone interact. energy: -3.312 local terms energy: -339.668392 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -59.128 flat angles C4'-P-C4' energy: -75.749 flat angles P-C4'-P energy: -48.781 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1320.370748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.370748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.170748 (E_RNA) where: Base-Base interactions energy: -755.913 where: short stacking energy: -304.982 Base-Backbone interact. energy: -0.265 local terms energy: -322.992941 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -63.061 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -83.785 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1279.473865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.473865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.073865 (E_RNA) where: Base-Base interactions energy: -717.162 where: short stacking energy: -285.885 Base-Backbone interact. energy: -2.521 local terms energy: -320.391682 where: bonds (distance) C4'-P energy: -62.016 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -78.118 flat angles P-C4'-P energy: -45.769 tors. eta vs tors. theta energy: -72.359 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1253.765086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.765086 (E_RNA) where: Base-Base interactions energy: -718.935 where: short stacking energy: -293.114 Base-Backbone interact. energy: 2.439 local terms energy: -303.269521 where: bonds (distance) C4'-P energy: -59.676 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -42.474 tors. eta vs tors. theta energy: -75.834 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1266.949957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.949957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.349957 (E_RNA) where: Base-Base interactions energy: -718.048 where: short stacking energy: -295.758 Base-Backbone interact. energy: 0.181 local terms energy: -311.482603 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -73.069 flat angles P-C4'-P energy: -48.019 tors. eta vs tors. theta energy: -88.876 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1597.587319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.587319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.787319 (E_RNA) where: Base-Base interactions energy: -927.332 where: short stacking energy: -383.670 Base-Backbone interact. energy: -3.908 local terms energy: -421.547377 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -82.524 flat angles C4'-P-C4' energy: -90.030 flat angles P-C4'-P energy: -66.165 tors. eta vs tors. theta energy: -115.997 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1568.725333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.725333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.525333 (E_RNA) where: Base-Base interactions energy: -922.914 where: short stacking energy: -385.758 Base-Backbone interact. energy: -2.334 local terms energy: -402.277505 where: bonds (distance) C4'-P energy: -77.688 bonds (distance) P-C4' energy: -82.588 flat angles C4'-P-C4' energy: -79.600 flat angles P-C4'-P energy: -53.379 tors. eta vs tors. theta energy: -109.022 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1548.539134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.539134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.539134 (E_RNA) where: Base-Base interactions energy: -893.961 where: short stacking energy: -367.592 Base-Backbone interact. energy: -1.744 local terms energy: -409.834452 where: bonds (distance) C4'-P energy: -69.234 bonds (distance) P-C4' energy: -84.775 flat angles C4'-P-C4' energy: -89.768 flat angles P-C4'-P energy: -52.542 tors. eta vs tors. theta energy: -113.515 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1526.094706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.094706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.694706 (E_RNA) where: Base-Base interactions energy: -906.912 where: short stacking energy: -391.724 Base-Backbone interact. energy: -0.986 local terms energy: -378.796775 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -69.654 flat angles C4'-P-C4' energy: -83.833 flat angles P-C4'-P energy: -56.860 tors. eta vs tors. theta energy: -114.350 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1421.611628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.611628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.411628 (E_RNA) where: Base-Base interactions energy: -828.373 where: short stacking energy: -365.340 Base-Backbone interact. energy: 5.661 local terms energy: -357.699093 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -73.314 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -47.727 tors. eta vs tors. theta energy: -104.138 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -1406.926219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.926219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.326219 (E_RNA) where: Base-Base interactions energy: -828.234 where: short stacking energy: -358.846 Base-Backbone interact. energy: -1.048 local terms energy: -340.043703 where: bonds (distance) C4'-P energy: -58.025 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -67.494 flat angles P-C4'-P energy: -52.767 tors. eta vs tors. theta energy: -104.932 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1337.355422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.355422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.755422 (E_RNA) where: Base-Base interactions energy: -774.233 where: short stacking energy: -328.470 Base-Backbone interact. energy: -2.467 local terms energy: -323.055994 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -83.244 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -86.313 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1263.808324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1263.808324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.808324 (E_RNA) where: Base-Base interactions energy: -707.363 where: short stacking energy: -290.467 Base-Backbone interact. energy: -2.736 local terms energy: -319.710166 where: bonds (distance) C4'-P energy: -62.274 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -40.579 tors. eta vs tors. theta energy: -79.552 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1258.444653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.444653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.244653 (E_RNA) where: Base-Base interactions energy: -690.924 where: short stacking energy: -279.627 Base-Backbone interact. energy: -1.394 local terms energy: -324.927502 where: bonds (distance) C4'-P energy: -69.211 bonds (distance) P-C4' energy: -73.281 flat angles C4'-P-C4' energy: -66.840 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -64.089 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1236.982258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.982258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.982258 (E_RNA) where: Base-Base interactions energy: -683.334 where: short stacking energy: -269.168 Base-Backbone interact. energy: -2.773 local terms energy: -307.875607 where: bonds (distance) C4'-P energy: -63.619 bonds (distance) P-C4' energy: -73.381 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1600.556446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.556446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.556446 (E_RNA) where: Base-Base interactions energy: -925.903 where: short stacking energy: -379.346 Base-Backbone interact. energy: -3.319 local terms energy: -428.333657 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -84.296 flat angles C4'-P-C4' energy: -80.356 flat angles P-C4'-P energy: -66.259 tors. eta vs tors. theta energy: -117.365 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1560.450882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.450882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.650882 (E_RNA) where: Base-Base interactions energy: -912.255 where: short stacking energy: -383.703 Base-Backbone interact. energy: -4.191 local terms energy: -399.205299 where: bonds (distance) C4'-P energy: -67.163 bonds (distance) P-C4' energy: -77.103 flat angles C4'-P-C4' energy: -84.921 flat angles P-C4'-P energy: -58.193 tors. eta vs tors. theta energy: -111.825 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1543.736093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.736093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.936093 (E_RNA) where: Base-Base interactions energy: -912.916 where: short stacking energy: -374.003 Base-Backbone interact. energy: -3.114 local terms energy: -382.905520 where: bonds (distance) C4'-P energy: -70.640 bonds (distance) P-C4' energy: -61.091 flat angles C4'-P-C4' energy: -88.383 flat angles P-C4'-P energy: -54.276 tors. eta vs tors. theta energy: -108.514 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -1516.935033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.935033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.135033 (E_RNA) where: Base-Base interactions energy: -886.180 where: short stacking energy: -364.191 Base-Backbone interact. energy: -1.616 local terms energy: -384.338691 where: bonds (distance) C4'-P energy: -63.202 bonds (distance) P-C4' energy: -76.023 flat angles C4'-P-C4' energy: -81.611 flat angles P-C4'-P energy: -53.938 tors. eta vs tors. theta energy: -109.565 Dist. restrs. and SS energy: -244.800 (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: 445 Temperature: 1.100000 Total energy: -1413.153812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.153812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.753812 (E_RNA) where: Base-Base interactions energy: -806.794 where: short stacking energy: -336.779 Base-Backbone interact. energy: -3.493 local terms energy: -363.466927 where: bonds (distance) C4'-P energy: -72.145 bonds (distance) P-C4' energy: -69.713 flat angles C4'-P-C4' energy: -81.635 flat angles P-C4'-P energy: -49.936 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1405.484338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.484338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.284338 (E_RNA) where: Base-Base interactions energy: -808.611 where: short stacking energy: -345.379 Base-Backbone interact. energy: -2.526 local terms energy: -353.147599 where: bonds (distance) C4'-P energy: -58.616 bonds (distance) P-C4' energy: -68.356 flat angles C4'-P-C4' energy: -75.811 flat angles P-C4'-P energy: -49.872 tors. eta vs tors. theta energy: -100.493 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1351.141557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.141557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.541557 (E_RNA) where: Base-Base interactions energy: -762.376 where: short stacking energy: -313.982 Base-Backbone interact. energy: -2.322 local terms energy: -348.843566 where: bonds (distance) C4'-P energy: -65.841 bonds (distance) P-C4' energy: -77.543 flat angles C4'-P-C4' energy: -83.005 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -79.823 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1292.208100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.208100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.808100 (E_RNA) where: Base-Base interactions energy: -699.444 where: short stacking energy: -283.646 Base-Backbone interact. energy: -2.849 local terms energy: -350.514656 where: bonds (distance) C4'-P energy: -70.252 bonds (distance) P-C4' energy: -82.826 flat angles C4'-P-C4' energy: -75.930 flat angles P-C4'-P energy: -46.739 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1284.026874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.026874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.826874 (E_RNA) where: Base-Base interactions energy: -733.672 where: short stacking energy: -310.604 Base-Backbone interact. energy: -0.278 local terms energy: -308.876755 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -70.493 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1239.187054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.987054 (E_RNA) where: Base-Base interactions energy: -717.106 where: short stacking energy: -295.292 Base-Backbone interact. energy: -1.370 local terms energy: -279.510604 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -60.427 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1638.434773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.434773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.434773 (E_RNA) where: Base-Base interactions energy: -956.863 where: short stacking energy: -415.205 Base-Backbone interact. energy: -5.542 local terms energy: -433.030461 where: bonds (distance) C4'-P energy: -86.532 bonds (distance) P-C4' energy: -80.660 flat angles C4'-P-C4' energy: -84.219 flat angles P-C4'-P energy: -60.081 tors. eta vs tors. theta energy: -121.539 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1576.456480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.456480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.256480 (E_RNA) where: Base-Base interactions energy: -925.698 where: short stacking energy: -391.997 Base-Backbone interact. energy: -4.595 local terms energy: -404.963401 where: bonds (distance) C4'-P energy: -71.274 bonds (distance) P-C4' energy: -76.376 flat angles C4'-P-C4' energy: -83.138 flat angles P-C4'-P energy: -61.309 tors. eta vs tors. theta energy: -112.867 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1517.229015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.229015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.429015 (E_RNA) where: Base-Base interactions energy: -883.457 where: short stacking energy: -362.100 Base-Backbone interact. energy: -4.192 local terms energy: -384.780180 where: bonds (distance) C4'-P energy: -70.880 bonds (distance) P-C4' energy: -69.810 flat angles C4'-P-C4' energy: -81.961 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -107.288 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1503.476954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.476954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.276954 (E_RNA) where: Base-Base interactions energy: -883.366 where: short stacking energy: -359.453 Base-Backbone interact. energy: -0.138 local terms energy: -378.773436 where: bonds (distance) C4'-P energy: -73.468 bonds (distance) P-C4' energy: -70.844 flat angles C4'-P-C4' energy: -76.317 flat angles P-C4'-P energy: -51.598 tors. eta vs tors. theta energy: -106.547 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -1417.263633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.263633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.263633 (E_RNA) where: Base-Base interactions energy: -818.075 where: short stacking energy: -351.897 Base-Backbone interact. energy: -1.706 local terms energy: -354.482265 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -70.384 flat angles C4'-P-C4' energy: -76.754 flat angles P-C4'-P energy: -44.409 tors. eta vs tors. theta energy: -104.061 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1395.134898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.134898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.934898 (E_RNA) where: Base-Base interactions energy: -807.809 where: short stacking energy: -321.531 Base-Backbone interact. energy: 0.780 local terms energy: -346.905521 where: bonds (distance) C4'-P energy: -66.385 bonds (distance) P-C4' energy: -70.796 flat angles C4'-P-C4' energy: -74.626 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -86.841 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1342.828357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.828357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.428357 (E_RNA) where: Base-Base interactions energy: -762.878 where: short stacking energy: -319.252 Base-Backbone interact. energy: -3.714 local terms energy: -336.836062 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -64.912 flat angles C4'-P-C4' energy: -76.814 flat angles P-C4'-P energy: -50.691 tors. eta vs tors. theta energy: -86.792 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1307.282471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.282471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.882471 (E_RNA) where: Base-Base interactions energy: -747.661 where: short stacking energy: -291.973 Base-Backbone interact. energy: -2.530 local terms energy: -326.691153 where: bonds (distance) C4'-P energy: -68.606 bonds (distance) P-C4' energy: -66.462 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -49.256 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1312.028231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.028231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.228231 (E_RNA) where: Base-Base interactions energy: -730.449 where: short stacking energy: -301.114 Base-Backbone interact. energy: 2.542 local terms energy: -348.320987 where: bonds (distance) C4'-P energy: -81.109 bonds (distance) P-C4' energy: -62.769 flat angles C4'-P-C4' energy: -80.754 flat angles P-C4'-P energy: -42.298 tors. eta vs tors. theta energy: -81.390 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1275.026607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.026607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.426607 (E_RNA) where: Base-Base interactions energy: -721.390 where: short stacking energy: -297.008 Base-Backbone interact. energy: -5.593 local terms energy: -310.444037 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -48.192 tors. eta vs tors. theta energy: -79.350 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1613.751434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.751434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.351434 (E_RNA) where: Base-Base interactions energy: -940.220 where: short stacking energy: -410.086 Base-Backbone interact. energy: -3.596 local terms energy: -430.535801 where: bonds (distance) C4'-P energy: -81.997 bonds (distance) P-C4' energy: -80.601 flat angles C4'-P-C4' energy: -84.430 flat angles P-C4'-P energy: -55.771 tors. eta vs tors. theta energy: -127.736 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1577.374819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.374819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.374819 (E_RNA) where: Base-Base interactions energy: -916.932 where: short stacking energy: -397.091 Base-Backbone interact. energy: -1.863 local terms energy: -415.580181 where: bonds (distance) C4'-P energy: -74.637 bonds (distance) P-C4' energy: -80.638 flat angles C4'-P-C4' energy: -80.837 flat angles P-C4'-P energy: -57.869 tors. eta vs tors. theta energy: -121.599 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1553.203864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.203864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.403864 (E_RNA) where: Base-Base interactions energy: -911.085 where: short stacking energy: -390.642 Base-Backbone interact. energy: -3.142 local terms energy: -394.176615 where: bonds (distance) C4'-P energy: -68.576 bonds (distance) P-C4' energy: -69.177 flat angles C4'-P-C4' energy: -81.677 flat angles P-C4'-P energy: -60.225 tors. eta vs tors. theta energy: -114.521 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1471.315519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.315519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.315519 (E_RNA) where: Base-Base interactions energy: -844.477 where: short stacking energy: -353.919 Base-Backbone interact. energy: -2.924 local terms energy: -380.914405 where: bonds (distance) C4'-P energy: -72.612 bonds (distance) P-C4' energy: -74.861 flat angles C4'-P-C4' energy: -80.727 flat angles P-C4'-P energy: -47.425 tors. eta vs tors. theta energy: -105.290 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1439.113231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.113231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.313231 (E_RNA) where: Base-Base interactions energy: -833.937 where: short stacking energy: -345.393 Base-Backbone interact. energy: -1.396 local terms energy: -367.980244 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -71.122 flat angles C4'-P-C4' energy: -77.808 flat angles P-C4'-P energy: -55.795 tors. eta vs tors. theta energy: -94.355 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1369.300586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.300586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.100586 (E_RNA) where: Base-Base interactions energy: -789.403 where: short stacking energy: -334.224 Base-Backbone interact. energy: 0.401 local terms energy: -339.098323 where: bonds (distance) C4'-P energy: -67.344 bonds (distance) P-C4' energy: -59.607 flat angles C4'-P-C4' energy: -73.623 flat angles P-C4'-P energy: -51.159 tors. eta vs tors. theta energy: -87.365 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1352.316786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.316786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.916786 (E_RNA) where: Base-Base interactions energy: -775.763 where: short stacking energy: -326.367 Base-Backbone interact. energy: -2.203 local terms energy: -334.950989 where: bonds (distance) C4'-P energy: -65.104 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -74.207 flat angles P-C4'-P energy: -43.077 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1307.702641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.702641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.902641 (E_RNA) where: Base-Base interactions energy: -724.391 where: short stacking energy: -300.977 Base-Backbone interact. energy: -2.125 local terms energy: -345.386563 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -76.543 flat angles P-C4'-P energy: -52.857 tors. eta vs tors. theta energy: -83.401 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1288.425628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.425628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.425628 (E_RNA) where: Base-Base interactions energy: -722.760 where: short stacking energy: -286.140 Base-Backbone interact. energy: 1.199 local terms energy: -323.864331 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -60.321 flat angles C4'-P-C4' energy: -77.268 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -74.556 Dist. restrs. and SS energy: -243.000 (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: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1232.637413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1232.637413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.637413 (E_RNA) where: Base-Base interactions energy: -684.894 where: short stacking energy: -279.567 Base-Backbone interact. energy: -0.846 local terms energy: -303.897603 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -57.870 flat angles C4'-P-C4' energy: -71.251 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -79.321 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1602.481356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.481356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.081356 (E_RNA) where: Base-Base interactions energy: -934.395 where: short stacking energy: -396.131 Base-Backbone interact. energy: -2.813 local terms energy: -425.873100 where: bonds (distance) C4'-P energy: -77.214 bonds (distance) P-C4' energy: -83.775 flat angles C4'-P-C4' energy: -87.621 flat angles P-C4'-P energy: -52.206 tors. eta vs tors. theta energy: -125.058 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1592.933013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.933013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.733013 (E_RNA) where: Base-Base interactions energy: -931.763 where: short stacking energy: -394.214 Base-Backbone interact. energy: -3.488 local terms energy: -416.481942 where: bonds (distance) C4'-P energy: -75.200 bonds (distance) P-C4' energy: -74.640 flat angles C4'-P-C4' energy: -82.982 flat angles P-C4'-P energy: -66.526 tors. eta vs tors. theta energy: -117.133 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1541.244551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.244551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.844551 (E_RNA) where: Base-Base interactions energy: -888.096 where: short stacking energy: -381.101 Base-Backbone interact. energy: -1.185 local terms energy: -412.563599 where: bonds (distance) C4'-P energy: -62.047 bonds (distance) P-C4' energy: -77.670 flat angles C4'-P-C4' energy: -89.131 flat angles P-C4'-P energy: -68.774 tors. eta vs tors. theta energy: -114.942 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1513.006958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.006958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.806958 (E_RNA) where: Base-Base interactions energy: -891.697 where: short stacking energy: -370.507 Base-Backbone interact. energy: -2.066 local terms energy: -378.044006 where: bonds (distance) C4'-P energy: -71.106 bonds (distance) P-C4' energy: -68.837 flat angles C4'-P-C4' energy: -78.040 flat angles P-C4'-P energy: -49.492 tors. eta vs tors. theta energy: -110.569 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1447.223789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.223789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.823789 (E_RNA) where: Base-Base interactions energy: -831.332 where: short stacking energy: -359.499 Base-Backbone interact. energy: 0.184 local terms energy: -376.676409 where: bonds (distance) C4'-P energy: -73.520 bonds (distance) P-C4' energy: -69.120 flat angles C4'-P-C4' energy: -76.520 flat angles P-C4'-P energy: -55.779 tors. eta vs tors. theta energy: -101.737 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -1367.026512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.026512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.026512 (E_RNA) where: Base-Base interactions energy: -780.628 where: short stacking energy: -324.681 Base-Backbone interact. energy: -1.169 local terms energy: -342.230313 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -67.477 flat angles C4'-P-C4' energy: -68.139 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -90.871 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1321.511655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.511655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.311655 (E_RNA) where: Base-Base interactions energy: -741.601 where: short stacking energy: -316.205 Base-Backbone interact. energy: -3.784 local terms energy: -343.926642 where: bonds (distance) C4'-P energy: -69.404 bonds (distance) P-C4' energy: -61.868 flat angles C4'-P-C4' energy: -76.572 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -83.870 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1304.018281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.018281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.818281 (E_RNA) where: Base-Base interactions energy: -740.325 where: short stacking energy: -315.972 Base-Backbone interact. energy: -2.960 local terms energy: -319.533437 where: bonds (distance) C4'-P energy: -58.307 bonds (distance) P-C4' energy: -65.887 flat angles C4'-P-C4' energy: -66.667 flat angles P-C4'-P energy: -40.909 tors. eta vs tors. theta energy: -87.763 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1246.526557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.526557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.126557 (E_RNA) where: Base-Base interactions energy: -706.305 where: short stacking energy: -283.906 Base-Backbone interact. energy: -0.459 local terms energy: -300.362898 where: bonds (distance) C4'-P energy: -66.017 bonds (distance) P-C4' energy: -64.360 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1196.800357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.800357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.600357 (E_RNA) where: Base-Base interactions energy: -669.368 where: short stacking energy: -260.764 Base-Backbone interact. energy: 0.759 local terms energy: -286.991041 where: bonds (distance) C4'-P energy: -62.690 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1609.431167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.431167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.031167 (E_RNA) where: Base-Base interactions energy: -939.646 where: short stacking energy: -415.408 Base-Backbone interact. energy: -1.630 local terms energy: -428.756101 where: bonds (distance) C4'-P energy: -74.393 bonds (distance) P-C4' energy: -86.132 flat angles C4'-P-C4' energy: -88.939 flat angles P-C4'-P energy: -54.471 tors. eta vs tors. theta energy: -124.821 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1571.307085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.307085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.307085 (E_RNA) where: Base-Base interactions energy: -911.542 where: short stacking energy: -385.049 Base-Backbone interact. energy: -1.979 local terms energy: -414.786205 where: bonds (distance) C4'-P energy: -76.132 bonds (distance) P-C4' energy: -82.620 flat angles C4'-P-C4' energy: -87.611 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -113.579 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1515.410135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.410135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.610135 (E_RNA) where: Base-Base interactions energy: -875.069 where: short stacking energy: -372.254 Base-Backbone interact. energy: -2.080 local terms energy: -393.461202 where: bonds (distance) C4'-P energy: -66.595 bonds (distance) P-C4' energy: -74.198 flat angles C4'-P-C4' energy: -90.405 flat angles P-C4'-P energy: -59.465 tors. eta vs tors. theta energy: -102.799 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1521.265659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.265659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.265659 (E_RNA) where: Base-Base interactions energy: -903.222 where: short stacking energy: -378.714 Base-Backbone interact. energy: -3.106 local terms energy: -371.938086 where: bonds (distance) C4'-P energy: -68.291 bonds (distance) P-C4' energy: -73.103 flat angles C4'-P-C4' energy: -74.844 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -108.177 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1429.587641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.587641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.787641 (E_RNA) where: Base-Base interactions energy: -811.474 where: short stacking energy: -350.656 Base-Backbone interact. energy: -0.955 local terms energy: -372.359061 where: bonds (distance) C4'-P energy: -74.175 bonds (distance) P-C4' energy: -67.402 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -108.656 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1342.912535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.912535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.912535 (E_RNA) where: Base-Base interactions energy: -771.808 where: short stacking energy: -313.312 Base-Backbone interact. energy: -0.921 local terms energy: -327.183260 where: bonds (distance) C4'-P energy: -63.922 bonds (distance) P-C4' energy: -66.743 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -81.736 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1304.212979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.212979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.612979 (E_RNA) where: Base-Base interactions energy: -735.244 where: short stacking energy: -290.344 Base-Backbone interact. energy: -1.682 local terms energy: -329.686972 where: bonds (distance) C4'-P energy: -60.983 bonds (distance) P-C4' energy: -73.887 flat angles C4'-P-C4' energy: -70.111 flat angles P-C4'-P energy: -46.521 tors. eta vs tors. theta energy: -78.185 Dist. restrs. and SS energy: -237.600 (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: 449 Temperature: 1.250000 Total energy: -1296.209089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.209089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.209089 (E_RNA) where: Base-Base interactions energy: -730.544 where: short stacking energy: -307.759 Base-Backbone interact. energy: 0.219 local terms energy: -322.884117 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -67.182 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -78.212 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1246.927250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.927250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.727250 (E_RNA) where: Base-Base interactions energy: -688.534 where: short stacking energy: -283.820 Base-Backbone interact. energy: -1.064 local terms energy: -316.129433 where: bonds (distance) C4'-P energy: -68.773 bonds (distance) P-C4' energy: -59.342 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -80.071 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1217.150413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.150413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.750413 (E_RNA) where: Base-Base interactions energy: -683.031 where: short stacking energy: -269.358 Base-Backbone interact. energy: -2.696 local terms energy: -301.022785 where: bonds (distance) C4'-P energy: -53.869 bonds (distance) P-C4' energy: -63.122 flat angles C4'-P-C4' energy: -61.072 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: -230.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1606.568892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.568892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.568892 (E_RNA) where: Base-Base interactions energy: -943.588 where: short stacking energy: -412.444 Base-Backbone interact. energy: -1.941 local terms energy: -418.039908 where: bonds (distance) C4'-P energy: -69.689 bonds (distance) P-C4' energy: -71.324 flat angles C4'-P-C4' energy: -94.022 flat angles P-C4'-P energy: -59.213 tors. eta vs tors. theta energy: -123.792 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1564.163282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.163282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.763282 (E_RNA) where: Base-Base interactions energy: -928.740 where: short stacking energy: -408.617 Base-Backbone interact. energy: -1.131 local terms energy: -394.892176 where: bonds (distance) C4'-P energy: -76.844 bonds (distance) P-C4' energy: -67.201 flat angles C4'-P-C4' energy: -78.539 flat angles P-C4'-P energy: -62.317 tors. eta vs tors. theta energy: -109.992 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1542.296153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.296153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.096153 (E_RNA) where: Base-Base interactions energy: -905.132 where: short stacking energy: -374.902 Base-Backbone interact. energy: -2.178 local terms energy: -393.785610 where: bonds (distance) C4'-P energy: -76.937 bonds (distance) P-C4' energy: -70.260 flat angles C4'-P-C4' energy: -86.552 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -116.058 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1495.210087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.810087 (E_RNA) where: Base-Base interactions energy: -863.035 where: short stacking energy: -352.127 Base-Backbone interact. energy: -1.597 local terms energy: -391.177673 where: bonds (distance) C4'-P energy: -64.657 bonds (distance) P-C4' energy: -79.355 flat angles C4'-P-C4' energy: -88.429 flat angles P-C4'-P energy: -56.836 tors. eta vs tors. theta energy: -101.901 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1433.580568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.380568 (E_RNA) where: Base-Base interactions energy: -805.419 where: short stacking energy: -349.786 Base-Backbone interact. energy: -3.708 local terms energy: -383.253227 where: bonds (distance) C4'-P energy: -69.284 bonds (distance) P-C4' energy: -65.296 flat angles C4'-P-C4' energy: -88.514 flat angles P-C4'-P energy: -57.732 tors. eta vs tors. theta energy: -102.428 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1315.974779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.974779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.174779 (E_RNA) where: Base-Base interactions energy: -733.033 where: short stacking energy: -303.490 Base-Backbone interact. energy: 2.910 local terms energy: -341.051808 where: bonds (distance) C4'-P energy: -68.386 bonds (distance) P-C4' energy: -65.442 flat angles C4'-P-C4' energy: -75.712 flat angles P-C4'-P energy: -54.878 tors. eta vs tors. theta energy: -76.634 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1319.392766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.392766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.392766 (E_RNA) where: Base-Base interactions energy: -726.428 where: short stacking energy: -295.388 Base-Backbone interact. energy: -1.017 local terms energy: -348.948038 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -67.820 flat angles C4'-P-C4' energy: -75.312 flat angles P-C4'-P energy: -46.142 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1298.191297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.191297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.791297 (E_RNA) where: Base-Base interactions energy: -733.301 where: short stacking energy: -308.696 Base-Backbone interact. energy: 0.857 local terms energy: -326.347305 where: bonds (distance) C4'-P energy: -72.486 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -67.369 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: -239.400 (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: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1284.801831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.801831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.601831 (E_RNA) where: Base-Base interactions energy: -710.031 where: short stacking energy: -303.624 Base-Backbone interact. energy: 3.012 local terms energy: -336.582209 where: bonds (distance) C4'-P energy: -61.294 bonds (distance) P-C4' energy: -65.696 flat angles C4'-P-C4' energy: -81.414 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -77.581 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1233.513697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.513697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.513697 (E_RNA) where: Base-Base interactions energy: -701.052 where: short stacking energy: -281.249 Base-Backbone interact. energy: -1.644 local terms energy: -287.817649 where: bonds (distance) C4'-P energy: -62.460 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -65.291 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1603.073775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.073775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.073775 (E_RNA) where: Base-Base interactions energy: -928.556 where: short stacking energy: -401.868 Base-Backbone interact. energy: -1.892 local terms energy: -429.626227 where: bonds (distance) C4'-P energy: -81.741 bonds (distance) P-C4' energy: -85.313 flat angles C4'-P-C4' energy: -80.778 flat angles P-C4'-P energy: -55.402 tors. eta vs tors. theta energy: -126.393 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1558.961694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.961694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.761694 (E_RNA) where: Base-Base interactions energy: -918.765 where: short stacking energy: -385.445 Base-Backbone interact. energy: -0.028 local terms energy: -398.968765 where: bonds (distance) C4'-P energy: -62.624 bonds (distance) P-C4' energy: -77.524 flat angles C4'-P-C4' energy: -91.305 flat angles P-C4'-P energy: -56.027 tors. eta vs tors. theta energy: -111.489 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1553.345736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.345736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.945736 (E_RNA) where: Base-Base interactions energy: -907.667 where: short stacking energy: -378.930 Base-Backbone interact. energy: -3.997 local terms energy: -402.281309 where: bonds (distance) C4'-P energy: -75.390 bonds (distance) P-C4' energy: -68.471 flat angles C4'-P-C4' energy: -86.425 flat angles P-C4'-P energy: -56.945 tors. eta vs tors. theta energy: -115.050 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1503.380578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.380578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.780578 (E_RNA) where: Base-Base interactions energy: -865.469 where: short stacking energy: -368.089 Base-Backbone interact. energy: -3.877 local terms energy: -396.434322 where: bonds (distance) C4'-P energy: -74.705 bonds (distance) P-C4' energy: -69.365 flat angles C4'-P-C4' energy: -84.946 flat angles P-C4'-P energy: -58.056 tors. eta vs tors. theta energy: -109.363 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1423.536081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.536081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.136081 (E_RNA) where: Base-Base interactions energy: -814.442 where: short stacking energy: -337.631 Base-Backbone interact. energy: 0.569 local terms energy: -370.263271 where: bonds (distance) C4'-P energy: -54.849 bonds (distance) P-C4' energy: -63.508 flat angles C4'-P-C4' energy: -87.183 flat angles P-C4'-P energy: -60.906 tors. eta vs tors. theta energy: -103.818 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -1399.302449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1399.302449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.102449 (E_RNA) where: Base-Base interactions energy: -790.749 where: short stacking energy: -338.348 Base-Backbone interact. energy: -2.587 local terms energy: -364.767099 where: bonds (distance) C4'-P energy: -80.189 bonds (distance) P-C4' energy: -70.707 flat angles C4'-P-C4' energy: -79.164 flat angles P-C4'-P energy: -41.447 tors. eta vs tors. theta energy: -93.260 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1329.271668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.271668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.471668 (E_RNA) where: Base-Base interactions energy: -757.570 where: short stacking energy: -316.943 Base-Backbone interact. energy: -2.725 local terms energy: -324.177488 where: bonds (distance) C4'-P energy: -55.909 bonds (distance) P-C4' energy: -68.569 flat angles C4'-P-C4' energy: -74.441 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -81.168 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1310.574815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.574815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.374815 (E_RNA) where: Base-Base interactions energy: -760.979 where: short stacking energy: -327.526 Base-Backbone interact. energy: -2.495 local terms energy: -314.900290 where: bonds (distance) C4'-P energy: -56.556 bonds (distance) P-C4' energy: -65.512 flat angles C4'-P-C4' energy: -71.437 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -81.441 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1249.945787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.945787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.745787 (E_RNA) where: Base-Base interactions energy: -736.094 where: short stacking energy: -301.325 Base-Backbone interact. energy: 0.897 local terms energy: -273.548879 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -67.339 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -69.452 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1221.637661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.637661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.837661 (E_RNA) where: Base-Base interactions energy: -698.479 where: short stacking energy: -287.036 Base-Backbone interact. energy: -0.522 local terms energy: -286.836552 where: bonds (distance) C4'-P energy: -62.839 bonds (distance) P-C4' energy: -52.995 flat angles C4'-P-C4' energy: -58.910 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -78.440 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1602.100424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.100424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.100424 (E_RNA) where: Base-Base interactions energy: -936.547 where: short stacking energy: -395.827 Base-Backbone interact. energy: 2.392 local terms energy: -424.944585 where: bonds (distance) C4'-P energy: -77.268 bonds (distance) P-C4' energy: -86.986 flat angles C4'-P-C4' energy: -83.888 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -120.526 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1564.702951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.702951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.702951 (E_RNA) where: Base-Base interactions energy: -925.849 where: short stacking energy: -394.745 Base-Backbone interact. energy: -2.937 local terms energy: -392.916966 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -69.776 flat angles C4'-P-C4' energy: -83.279 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -110.801 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1544.403260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.403260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.403260 (E_RNA) where: Base-Base interactions energy: -903.737 where: short stacking energy: -372.427 Base-Backbone interact. energy: -3.187 local terms energy: -394.479037 where: bonds (distance) C4'-P energy: -76.947 bonds (distance) P-C4' energy: -64.489 flat angles C4'-P-C4' energy: -80.915 flat angles P-C4'-P energy: -63.389 tors. eta vs tors. theta energy: -108.739 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1508.132007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.132007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.132007 (E_RNA) where: Base-Base interactions energy: -866.107 where: short stacking energy: -361.973 Base-Backbone interact. energy: -2.313 local terms energy: -396.711549 where: bonds (distance) C4'-P energy: -74.555 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -79.706 flat angles P-C4'-P energy: -66.466 tors. eta vs tors. theta energy: -109.455 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1433.360530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.360530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.360530 (E_RNA) where: Base-Base interactions energy: -801.084 where: short stacking energy: -343.021 Base-Backbone interact. energy: -3.737 local terms energy: -394.539650 where: bonds (distance) C4'-P energy: -82.284 bonds (distance) P-C4' energy: -81.734 flat angles C4'-P-C4' energy: -76.500 flat angles P-C4'-P energy: -53.734 tors. eta vs tors. theta energy: -100.287 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1371.716448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.716448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.516448 (E_RNA) where: Base-Base interactions energy: -765.074 where: short stacking energy: -329.063 Base-Backbone interact. energy: -0.859 local terms energy: -364.584175 where: bonds (distance) C4'-P energy: -65.243 bonds (distance) P-C4' energy: -73.740 flat angles C4'-P-C4' energy: -80.686 flat angles P-C4'-P energy: -56.102 tors. eta vs tors. theta energy: -88.813 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1328.164921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.164921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.964921 (E_RNA) where: Base-Base interactions energy: -737.587 where: short stacking energy: -304.658 Base-Backbone interact. energy: -1.420 local terms energy: -347.957622 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -74.496 flat angles C4'-P-C4' energy: -81.326 flat angles P-C4'-P energy: -52.996 tors. eta vs tors. theta energy: -84.868 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1277.922704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.922704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.722704 (E_RNA) where: Base-Base interactions energy: -725.017 where: short stacking energy: -300.602 Base-Backbone interact. energy: -3.238 local terms energy: -308.467852 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -57.850 flat angles C4'-P-C4' energy: -77.835 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -77.327 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1256.638016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.638016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.838016 (E_RNA) where: Base-Base interactions energy: -688.806 where: short stacking energy: -267.117 Base-Backbone interact. energy: -1.095 local terms energy: -321.937320 where: bonds (distance) C4'-P energy: -59.464 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -67.910 flat angles P-C4'-P energy: -50.901 tors. eta vs tors. theta energy: -82.737 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1220.891672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.891672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.891672 (E_RNA) where: Base-Base interactions energy: -690.416 where: short stacking energy: -282.878 Base-Backbone interact. energy: 5.439 local terms energy: -301.915172 where: bonds (distance) C4'-P energy: -74.784 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -69.770 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1583.870770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.870770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.870770 (E_RNA) where: Base-Base interactions energy: -926.599 where: short stacking energy: -400.430 Base-Backbone interact. energy: -0.017 local terms energy: -414.254735 where: bonds (distance) C4'-P energy: -83.443 bonds (distance) P-C4' energy: -65.990 flat angles C4'-P-C4' energy: -90.415 flat angles P-C4'-P energy: -57.777 tors. eta vs tors. theta energy: -116.629 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1571.757760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.757760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.557760 (E_RNA) where: Base-Base interactions energy: -913.040 where: short stacking energy: -397.774 Base-Backbone interact. energy: -2.077 local terms energy: -415.440416 where: bonds (distance) C4'-P energy: -78.192 bonds (distance) P-C4' energy: -72.904 flat angles C4'-P-C4' energy: -89.281 flat angles P-C4'-P energy: -57.463 tors. eta vs tors. theta energy: -117.600 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1554.437594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.437594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.237594 (E_RNA) where: Base-Base interactions energy: -904.417 where: short stacking energy: -387.298 Base-Backbone interact. energy: -3.258 local terms energy: -405.563281 where: bonds (distance) C4'-P energy: -80.274 bonds (distance) P-C4' energy: -70.810 flat angles C4'-P-C4' energy: -80.047 flat angles P-C4'-P energy: -62.149 tors. eta vs tors. theta energy: -112.284 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1488.269261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.269261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.269261 (E_RNA) where: Base-Base interactions energy: -873.811 where: short stacking energy: -371.731 Base-Backbone interact. energy: -2.900 local terms energy: -368.558100 where: bonds (distance) C4'-P energy: -70.636 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -75.174 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -106.655 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1424.756983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.756983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.356983 (E_RNA) where: Base-Base interactions energy: -818.957 where: short stacking energy: -357.908 Base-Backbone interact. energy: -0.993 local terms energy: -365.407012 where: bonds (distance) C4'-P energy: -70.986 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -80.662 flat angles P-C4'-P energy: -57.166 tors. eta vs tors. theta energy: -100.525 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1385.283339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.283339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.483339 (E_RNA) where: Base-Base interactions energy: -789.745 where: short stacking energy: -319.036 Base-Backbone interact. energy: -3.422 local terms energy: -347.315674 where: bonds (distance) C4'-P energy: -69.668 bonds (distance) P-C4' energy: -67.325 flat angles C4'-P-C4' energy: -70.407 flat angles P-C4'-P energy: -54.938 tors. eta vs tors. theta energy: -84.978 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1328.692339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.692339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.492339 (E_RNA) where: Base-Base interactions energy: -722.906 where: short stacking energy: -302.539 Base-Backbone interact. energy: -1.174 local terms energy: -363.412425 where: bonds (distance) C4'-P energy: -75.902 bonds (distance) P-C4' energy: -71.534 flat angles C4'-P-C4' energy: -79.926 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -84.678 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1294.188854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.188854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.388854 (E_RNA) where: Base-Base interactions energy: -733.192 where: short stacking energy: -293.062 Base-Backbone interact. energy: 1.722 local terms energy: -326.918849 where: bonds (distance) C4'-P energy: -61.658 bonds (distance) P-C4' energy: -64.737 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1272.845490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.845490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.845490 (E_RNA) where: Base-Base interactions energy: -707.263 where: short stacking energy: -292.646 Base-Backbone interact. energy: -0.429 local terms energy: -322.153608 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -65.238 flat angles C4'-P-C4' energy: -75.677 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: -243.000 (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: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1216.266325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.266325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.666325 (E_RNA) where: Base-Base interactions energy: -692.031 where: short stacking energy: -293.022 Base-Backbone interact. energy: -0.963 local terms energy: -285.671831 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -52.741 flat angles C4'-P-C4' energy: -70.297 flat angles P-C4'-P energy: -45.512 tors. eta vs tors. theta energy: -81.701 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1608.275733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.275733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.275733 (E_RNA) where: Base-Base interactions energy: -935.404 where: short stacking energy: -401.282 Base-Backbone interact. energy: -1.455 local terms energy: -428.417263 where: bonds (distance) C4'-P energy: -77.649 bonds (distance) P-C4' energy: -79.083 flat angles C4'-P-C4' energy: -86.981 flat angles P-C4'-P energy: -62.403 tors. eta vs tors. theta energy: -122.301 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1565.082642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.082642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.082642 (E_RNA) where: Base-Base interactions energy: -917.809 where: short stacking energy: -386.763 Base-Backbone interact. energy: -3.471 local terms energy: -400.802624 where: bonds (distance) C4'-P energy: -81.971 bonds (distance) P-C4' energy: -70.724 flat angles C4'-P-C4' energy: -79.820 flat angles P-C4'-P energy: -53.787 tors. eta vs tors. theta energy: -114.501 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1538.516356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.516356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.516356 (E_RNA) where: Base-Base interactions energy: -894.583 where: short stacking energy: -369.776 Base-Backbone interact. energy: -1.336 local terms energy: -399.597285 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -85.766 flat angles C4'-P-C4' energy: -82.305 flat angles P-C4'-P energy: -56.092 tors. eta vs tors. theta energy: -107.856 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1499.833199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.833199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.833199 (E_RNA) where: Base-Base interactions energy: -868.008 where: short stacking energy: -382.173 Base-Backbone interact. energy: -1.985 local terms energy: -386.840072 where: bonds (distance) C4'-P energy: -77.567 bonds (distance) P-C4' energy: -72.088 flat angles C4'-P-C4' energy: -78.932 flat angles P-C4'-P energy: -49.895 tors. eta vs tors. theta energy: -108.359 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1412.431524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.431524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.831524 (E_RNA) where: Base-Base interactions energy: -792.805 where: short stacking energy: -345.416 Base-Backbone interact. energy: -4.724 local terms energy: -377.301812 where: bonds (distance) C4'-P energy: -69.187 bonds (distance) P-C4' energy: -78.416 flat angles C4'-P-C4' energy: -78.165 flat angles P-C4'-P energy: -46.377 tors. eta vs tors. theta energy: -105.157 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1358.192188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.192188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.392188 (E_RNA) where: Base-Base interactions energy: -766.787 where: short stacking energy: -312.919 Base-Backbone interact. energy: -2.181 local terms energy: -344.424703 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -73.645 flat angles C4'-P-C4' energy: -67.621 flat angles P-C4'-P energy: -55.052 tors. eta vs tors. theta energy: -82.272 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1342.408362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.408362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.008362 (E_RNA) where: Base-Base interactions energy: -751.591 where: short stacking energy: -308.654 Base-Backbone interact. energy: -3.651 local terms energy: -347.765866 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -81.418 flat angles C4'-P-C4' energy: -78.989 flat angles P-C4'-P energy: -52.130 tors. eta vs tors. theta energy: -77.342 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1286.062212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.062212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.662212 (E_RNA) where: Base-Base interactions energy: -734.731 where: short stacking energy: -304.873 Base-Backbone interact. energy: 1.770 local terms energy: -313.701286 where: bonds (distance) C4'-P energy: -53.062 bonds (distance) P-C4' energy: -63.004 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -84.809 Dist. restrs. and SS energy: -239.400 (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: 454 Temperature: 1.300000 Total energy: -1250.119548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.119548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.919548 (E_RNA) where: Base-Base interactions energy: -701.241 where: short stacking energy: -279.784 Base-Backbone interact. energy: 2.261 local terms energy: -318.940121 where: bonds (distance) C4'-P energy: -65.021 bonds (distance) P-C4' energy: -76.245 flat angles C4'-P-C4' energy: -73.233 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -65.502 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1237.928296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.928296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.128296 (E_RNA) where: Base-Base interactions energy: -697.443 where: short stacking energy: -279.556 Base-Backbone interact. energy: -1.969 local terms energy: -302.715677 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -70.841 flat angles P-C4'-P energy: -49.122 tors. eta vs tors. theta energy: -71.353 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1595.734274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.734274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.534274 (E_RNA) where: Base-Base interactions energy: -947.145 where: short stacking energy: -389.307 Base-Backbone interact. energy: -2.350 local terms energy: -405.039524 where: bonds (distance) C4'-P energy: -67.951 bonds (distance) P-C4' energy: -76.699 flat angles C4'-P-C4' energy: -84.253 flat angles P-C4'-P energy: -55.784 tors. eta vs tors. theta energy: -120.352 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1572.931564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.931564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.131564 (E_RNA) where: Base-Base interactions energy: -911.721 where: short stacking energy: -382.683 Base-Backbone interact. energy: -4.878 local terms energy: -411.532232 where: bonds (distance) C4'-P energy: -70.024 bonds (distance) P-C4' energy: -80.361 flat angles C4'-P-C4' energy: -87.727 flat angles P-C4'-P energy: -56.299 tors. eta vs tors. theta energy: -117.122 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1548.510724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.510724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.510724 (E_RNA) where: Base-Base interactions energy: -899.373 where: short stacking energy: -383.855 Base-Backbone interact. energy: -3.034 local terms energy: -403.103595 where: bonds (distance) C4'-P energy: -69.192 bonds (distance) P-C4' energy: -72.303 flat angles C4'-P-C4' energy: -90.590 flat angles P-C4'-P energy: -55.817 tors. eta vs tors. theta energy: -115.202 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1513.818351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.818351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.018351 (E_RNA) where: Base-Base interactions energy: -872.226 where: short stacking energy: -366.362 Base-Backbone interact. energy: -1.164 local terms energy: -395.627690 where: bonds (distance) C4'-P energy: -66.556 bonds (distance) P-C4' energy: -80.810 flat angles C4'-P-C4' energy: -84.791 flat angles P-C4'-P energy: -60.232 tors. eta vs tors. theta energy: -103.239 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1417.070563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.070563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.270563 (E_RNA) where: Base-Base interactions energy: -812.150 where: short stacking energy: -348.116 Base-Backbone interact. energy: -2.335 local terms energy: -357.786159 where: bonds (distance) C4'-P energy: -63.476 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -76.597 flat angles P-C4'-P energy: -54.976 tors. eta vs tors. theta energy: -99.128 Dist. restrs. and SS energy: -244.800 (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: 455 Temperature: 1.150000 Total energy: -1389.970573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.970573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.970573 (E_RNA) where: Base-Base interactions energy: -775.997 where: short stacking energy: -324.728 Base-Backbone interact. energy: -3.097 local terms energy: -367.875980 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -69.147 flat angles C4'-P-C4' energy: -75.312 flat angles P-C4'-P energy: -52.997 tors. eta vs tors. theta energy: -89.040 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1363.146040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.146040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.746040 (E_RNA) where: Base-Base interactions energy: -795.090 where: short stacking energy: -344.655 Base-Backbone interact. energy: -3.051 local terms energy: -325.605310 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -69.262 flat angles C4'-P-C4' energy: -64.710 flat angles P-C4'-P energy: -40.779 tors. eta vs tors. theta energy: -81.877 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -1319.980659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.980659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.980659 (E_RNA) where: Base-Base interactions energy: -740.046 where: short stacking energy: -306.622 Base-Backbone interact. energy: -1.700 local terms energy: -335.234882 where: bonds (distance) C4'-P energy: -70.169 bonds (distance) P-C4' energy: -70.220 flat angles C4'-P-C4' energy: -62.746 flat angles P-C4'-P energy: -48.258 tors. eta vs tors. theta energy: -83.841 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1251.254958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.254958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.854958 (E_RNA) where: Base-Base interactions energy: -705.643 where: short stacking energy: -296.978 Base-Backbone interact. energy: -1.259 local terms energy: -304.952221 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -66.339 flat angles C4'-P-C4' energy: -57.664 flat angles P-C4'-P energy: -51.031 tors. eta vs tors. theta energy: -74.588 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1238.100506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.100506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.500506 (E_RNA) where: Base-Base interactions energy: -701.213 where: short stacking energy: -271.728 Base-Backbone interact. energy: -1.793 local terms energy: -297.494745 where: bonds (distance) C4'-P energy: -50.683 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -76.431 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1618.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.856393 (E_RNA) where: Base-Base interactions energy: -967.033 where: short stacking energy: -408.578 Base-Backbone interact. energy: 0.585 local terms energy: -409.408536 where: bonds (distance) C4'-P energy: -78.806 bonds (distance) P-C4' energy: -70.721 flat angles C4'-P-C4' energy: -92.257 flat angles P-C4'-P energy: -54.662 tors. eta vs tors. theta energy: -112.962 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1573.488112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.488112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.688112 (E_RNA) where: Base-Base interactions energy: -916.914 where: short stacking energy: -389.318 Base-Backbone interact. energy: -0.935 local terms energy: -410.838912 where: bonds (distance) C4'-P energy: -77.384 bonds (distance) P-C4' energy: -81.181 flat angles C4'-P-C4' energy: -77.695 flat angles P-C4'-P energy: -56.489 tors. eta vs tors. theta energy: -118.090 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1539.522957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.522957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.122957 (E_RNA) where: Base-Base interactions energy: -905.943 where: short stacking energy: -390.753 Base-Backbone interact. energy: -3.202 local terms energy: -390.977792 where: bonds (distance) C4'-P energy: -74.723 bonds (distance) P-C4' energy: -73.895 flat angles C4'-P-C4' energy: -83.916 flat angles P-C4'-P energy: -51.816 tors. eta vs tors. theta energy: -106.627 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1521.708851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.708851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.508851 (E_RNA) where: Base-Base interactions energy: -898.783 where: short stacking energy: -386.251 Base-Backbone interact. energy: 0.544 local terms energy: -382.269133 where: bonds (distance) C4'-P energy: -73.239 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -81.542 flat angles P-C4'-P energy: -60.404 tors. eta vs tors. theta energy: -102.128 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1391.386056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.386056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.186056 (E_RNA) where: Base-Base interactions energy: -792.785 where: short stacking energy: -322.674 Base-Backbone interact. energy: -2.511 local terms energy: -354.889668 where: bonds (distance) C4'-P energy: -61.972 bonds (distance) P-C4' energy: -76.233 flat angles C4'-P-C4' energy: -72.653 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -92.976 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1392.758736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.758736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.358736 (E_RNA) where: Base-Base interactions energy: -791.698 where: short stacking energy: -335.980 Base-Backbone interact. energy: -2.839 local terms energy: -358.821668 where: bonds (distance) C4'-P energy: -59.292 bonds (distance) P-C4' energy: -75.407 flat angles C4'-P-C4' energy: -82.731 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -97.727 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1331.376494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.176494 (E_RNA) where: Base-Base interactions energy: -742.830 where: short stacking energy: -318.682 Base-Backbone interact. energy: -1.835 local terms energy: -345.512286 where: bonds (distance) C4'-P energy: -78.099 bonds (distance) P-C4' energy: -65.216 flat angles C4'-P-C4' energy: -78.621 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -88.165 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1311.202872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.202872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.002872 (E_RNA) where: Base-Base interactions energy: -758.822 where: short stacking energy: -314.011 Base-Backbone interact. energy: -0.965 local terms energy: -310.216469 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -66.102 flat angles P-C4'-P energy: -49.607 tors. eta vs tors. theta energy: -82.749 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1274.390786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.390786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.390786 (E_RNA) where: Base-Base interactions energy: -720.937 where: short stacking energy: -304.007 Base-Backbone interact. energy: -0.049 local terms energy: -319.404963 where: bonds (distance) C4'-P energy: -69.173 bonds (distance) P-C4' energy: -61.668 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -78.839 Dist. restrs. and SS energy: -234.000 (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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1248.015735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.015735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.015735 (E_RNA) where: Base-Base interactions energy: -701.988 where: short stacking energy: -299.542 Base-Backbone interact. energy: 4.485 local terms energy: -307.512955 where: bonds (distance) C4'-P energy: -70.917 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -62.762 flat angles P-C4'-P energy: -52.098 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1646.052923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.052923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.052923 (E_RNA) where: Base-Base interactions energy: -970.463 where: short stacking energy: -398.586 Base-Backbone interact. energy: -3.421 local terms energy: -429.169238 where: bonds (distance) C4'-P energy: -73.612 bonds (distance) P-C4' energy: -83.278 flat angles C4'-P-C4' energy: -89.052 flat angles P-C4'-P energy: -64.638 tors. eta vs tors. theta energy: -118.590 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1579.979186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.979186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.979186 (E_RNA) where: Base-Base interactions energy: -923.847 where: short stacking energy: -384.935 Base-Backbone interact. energy: -5.461 local terms energy: -407.671091 where: bonds (distance) C4'-P energy: -85.481 bonds (distance) P-C4' energy: -76.672 flat angles C4'-P-C4' energy: -78.644 flat angles P-C4'-P energy: -56.280 tors. eta vs tors. theta energy: -110.594 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1526.745759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.745759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.745759 (E_RNA) where: Base-Base interactions energy: -873.593 where: short stacking energy: -362.216 Base-Backbone interact. energy: -3.902 local terms energy: -406.251185 where: bonds (distance) C4'-P energy: -76.582 bonds (distance) P-C4' energy: -73.047 flat angles C4'-P-C4' energy: -81.140 flat angles P-C4'-P energy: -64.411 tors. eta vs tors. theta energy: -111.071 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1510.989918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.989918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.789918 (E_RNA) where: Base-Base interactions energy: -880.093 where: short stacking energy: -377.976 Base-Backbone interact. energy: 0.616 local terms energy: -390.312679 where: bonds (distance) C4'-P energy: -63.203 bonds (distance) P-C4' energy: -72.788 flat angles C4'-P-C4' energy: -81.231 flat angles P-C4'-P energy: -63.149 tors. eta vs tors. theta energy: -109.941 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1428.716104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.716104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.316104 (E_RNA) where: Base-Base interactions energy: -825.609 where: short stacking energy: -340.713 Base-Backbone interact. energy: -0.111 local terms energy: -363.595956 where: bonds (distance) C4'-P energy: -65.988 bonds (distance) P-C4' energy: -72.381 flat angles C4'-P-C4' energy: -81.094 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -97.001 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1365.721140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.721140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.321140 (E_RNA) where: Base-Base interactions energy: -766.848 where: short stacking energy: -324.427 Base-Backbone interact. energy: -2.027 local terms energy: -357.445988 where: bonds (distance) C4'-P energy: -67.503 bonds (distance) P-C4' energy: -67.780 flat angles C4'-P-C4' energy: -74.364 flat angles P-C4'-P energy: -51.006 tors. eta vs tors. theta energy: -96.793 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1325.596511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.596511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.196511 (E_RNA) where: Base-Base interactions energy: -746.530 where: short stacking energy: -310.217 Base-Backbone interact. energy: -0.596 local terms energy: -339.070612 where: bonds (distance) C4'-P energy: -62.659 bonds (distance) P-C4' energy: -62.573 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -52.009 tors. eta vs tors. theta energy: -84.643 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1322.751733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.751733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.551733 (E_RNA) where: Base-Base interactions energy: -749.263 where: short stacking energy: -310.429 Base-Backbone interact. energy: 2.080 local terms energy: -334.368060 where: bonds (distance) C4'-P energy: -60.816 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -73.221 flat angles P-C4'-P energy: -50.502 tors. eta vs tors. theta energy: -81.737 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1269.112647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.112647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.312647 (E_RNA) where: Base-Base interactions energy: -741.951 where: short stacking energy: -308.311 Base-Backbone interact. energy: 0.984 local terms energy: -292.346383 where: bonds (distance) C4'-P energy: -62.201 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -76.804 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -72.350 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1229.636699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.636699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.436699 (E_RNA) where: Base-Base interactions energy: -698.762 where: short stacking energy: -283.698 Base-Backbone interact. energy: -1.445 local terms energy: -288.229410 where: bonds (distance) C4'-P energy: -52.212 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -71.043 flat angles P-C4'-P energy: -45.467 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1620.185208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.185208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.385208 (E_RNA) where: Base-Base interactions energy: -952.126 where: short stacking energy: -401.274 Base-Backbone interact. energy: -4.402 local terms energy: -418.857642 where: bonds (distance) C4'-P energy: -69.107 bonds (distance) P-C4' energy: -86.802 flat angles C4'-P-C4' energy: -82.204 flat angles P-C4'-P energy: -61.696 tors. eta vs tors. theta energy: -119.049 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1573.195403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.195403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.995403 (E_RNA) where: Base-Base interactions energy: -924.773 where: short stacking energy: -370.971 Base-Backbone interact. energy: 1.698 local terms energy: -408.920056 where: bonds (distance) C4'-P energy: -76.736 bonds (distance) P-C4' energy: -79.847 flat angles C4'-P-C4' energy: -81.519 flat angles P-C4'-P energy: -61.982 tors. eta vs tors. theta energy: -108.836 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1533.983440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.983440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.783440 (E_RNA) where: Base-Base interactions energy: -900.756 where: short stacking energy: -388.684 Base-Backbone interact. energy: 1.912 local terms energy: -393.939991 where: bonds (distance) C4'-P energy: -77.758 bonds (distance) P-C4' energy: -71.945 flat angles C4'-P-C4' energy: -78.488 flat angles P-C4'-P energy: -50.407 tors. eta vs tors. theta energy: -115.342 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1502.974013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.974013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.174013 (E_RNA) where: Base-Base interactions energy: -858.956 where: short stacking energy: -345.117 Base-Backbone interact. energy: -0.280 local terms energy: -407.938052 where: bonds (distance) C4'-P energy: -67.800 bonds (distance) P-C4' energy: -85.361 flat angles C4'-P-C4' energy: -93.121 flat angles P-C4'-P energy: -59.624 tors. eta vs tors. theta energy: -102.032 Dist. restrs. and SS energy: -235.800 (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: 458 Temperature: 1.100000 Total energy: -1445.583405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.583405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.183405 (E_RNA) where: Base-Base interactions energy: -829.100 where: short stacking energy: -349.890 Base-Backbone interact. energy: -2.042 local terms energy: -375.041188 where: bonds (distance) C4'-P energy: -74.605 bonds (distance) P-C4' energy: -71.109 flat angles C4'-P-C4' energy: -76.538 flat angles P-C4'-P energy: -57.051 tors. eta vs tors. theta energy: -95.738 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1364.302872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.302872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.102872 (E_RNA) where: Base-Base interactions energy: -781.974 where: short stacking energy: -338.182 Base-Backbone interact. energy: -1.970 local terms energy: -339.158944 where: bonds (distance) C4'-P energy: -57.687 bonds (distance) P-C4' energy: -70.140 flat angles C4'-P-C4' energy: -75.170 flat angles P-C4'-P energy: -37.686 tors. eta vs tors. theta energy: -98.477 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1346.822352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.822352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.622352 (E_RNA) where: Base-Base interactions energy: -786.411 where: short stacking energy: -327.568 Base-Backbone interact. energy: -4.391 local terms energy: -314.819886 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -61.064 flat angles C4'-P-C4' energy: -72.329 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -87.308 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1303.891335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.891335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.891335 (E_RNA) where: Base-Base interactions energy: -743.034 where: short stacking energy: -303.527 Base-Backbone interact. energy: -1.739 local terms energy: -325.118347 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -78.422 flat angles C4'-P-C4' energy: -65.867 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -77.627 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1244.775484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.775484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.575484 (E_RNA) where: Base-Base interactions energy: -706.811 where: short stacking energy: -276.536 Base-Backbone interact. energy: -0.185 local terms energy: -296.579541 where: bonds (distance) C4'-P energy: -69.048 bonds (distance) P-C4' energy: -63.064 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -70.889 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1255.495311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.495311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.695311 (E_RNA) where: Base-Base interactions energy: -705.844 where: short stacking energy: -279.554 Base-Backbone interact. energy: -1.530 local terms energy: -303.320754 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -77.086 flat angles P-C4'-P energy: -45.716 tors. eta vs tors. theta energy: -73.093 Dist. restrs. and SS energy: -244.800 (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: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1616.983646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.983646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.183646 (E_RNA) where: Base-Base interactions energy: -944.145 where: short stacking energy: -380.722 Base-Backbone interact. energy: -4.121 local terms energy: -423.917364 where: bonds (distance) C4'-P energy: -74.010 bonds (distance) P-C4' energy: -83.341 flat angles C4'-P-C4' energy: -90.431 flat angles P-C4'-P energy: -60.406 tors. eta vs tors. theta energy: -115.730 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1550.755062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.755062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.355062 (E_RNA) where: Base-Base interactions energy: -919.767 where: short stacking energy: -390.786 Base-Backbone interact. energy: -3.944 local terms energy: -387.644133 where: bonds (distance) C4'-P energy: -70.489 bonds (distance) P-C4' energy: -72.440 flat angles C4'-P-C4' energy: -80.912 flat angles P-C4'-P energy: -52.764 tors. eta vs tors. theta energy: -111.040 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1527.375653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.375653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.375653 (E_RNA) where: Base-Base interactions energy: -918.391 where: short stacking energy: -383.151 Base-Backbone interact. energy: 1.116 local terms energy: -367.101114 where: bonds (distance) C4'-P energy: -59.240 bonds (distance) P-C4' energy: -66.585 flat angles C4'-P-C4' energy: -78.573 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -114.413 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1506.906664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.906664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.906664 (E_RNA) where: Base-Base interactions energy: -874.524 where: short stacking energy: -370.321 Base-Backbone interact. energy: -2.447 local terms energy: -386.935601 where: bonds (distance) C4'-P energy: -75.082 bonds (distance) P-C4' energy: -69.832 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -54.811 tors. eta vs tors. theta energy: -104.290 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -1416.967990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.967990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.367990 (E_RNA) where: Base-Base interactions energy: -804.042 where: short stacking energy: -337.344 Base-Backbone interact. energy: -1.505 local terms energy: -373.820746 where: bonds (distance) C4'-P energy: -80.017 bonds (distance) P-C4' energy: -69.242 flat angles C4'-P-C4' energy: -76.796 flat angles P-C4'-P energy: -53.591 tors. eta vs tors. theta energy: -94.174 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1373.871920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.871920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.871920 (E_RNA) where: Base-Base interactions energy: -759.376 where: short stacking energy: -329.570 Base-Backbone interact. energy: -2.821 local terms energy: -368.674707 where: bonds (distance) C4'-P energy: -67.281 bonds (distance) P-C4' energy: -74.115 flat angles C4'-P-C4' energy: -78.010 flat angles P-C4'-P energy: -56.054 tors. eta vs tors. theta energy: -93.214 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1348.969052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.969052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.969052 (E_RNA) where: Base-Base interactions energy: -754.968 where: short stacking energy: -316.054 Base-Backbone interact. energy: 1.410 local terms energy: -352.411251 where: bonds (distance) C4'-P energy: -70.077 bonds (distance) P-C4' energy: -71.573 flat angles C4'-P-C4' energy: -80.495 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -83.810 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1290.445060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.445060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.845060 (E_RNA) where: Base-Base interactions energy: -721.188 where: short stacking energy: -302.418 Base-Backbone interact. energy: -1.519 local terms energy: -330.138735 where: bonds (distance) C4'-P energy: -63.791 bonds (distance) P-C4' energy: -62.750 flat angles C4'-P-C4' energy: -73.166 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -83.907 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1265.538609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.538609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.338609 (E_RNA) where: Base-Base interactions energy: -722.847 where: short stacking energy: -285.401 Base-Backbone interact. energy: 0.666 local terms energy: -302.156770 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -65.476 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -59.887 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1274.718364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.718364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.118364 (E_RNA) where: Base-Base interactions energy: -727.557 where: short stacking energy: -287.755 Base-Backbone interact. energy: -2.296 local terms energy: -307.265316 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -62.219 flat angles C4'-P-C4' energy: -76.278 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -78.913 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1604.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.067689 (E_RNA) where: Base-Base interactions energy: -936.111 where: short stacking energy: -391.610 Base-Backbone interact. energy: -2.243 local terms energy: -421.713794 where: bonds (distance) C4'-P energy: -79.578 bonds (distance) P-C4' energy: -72.977 flat angles C4'-P-C4' energy: -85.345 flat angles P-C4'-P energy: -66.512 tors. eta vs tors. theta energy: -117.303 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1574.199217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.199217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.399217 (E_RNA) where: Base-Base interactions energy: -914.790 where: short stacking energy: -383.333 Base-Backbone interact. energy: -3.930 local terms energy: -419.679485 where: bonds (distance) C4'-P energy: -71.559 bonds (distance) P-C4' energy: -84.737 flat angles C4'-P-C4' energy: -89.250 flat angles P-C4'-P energy: -59.034 tors. eta vs tors. theta energy: -115.099 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1552.325114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.325114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.325114 (E_RNA) where: Base-Base interactions energy: -929.207 where: short stacking energy: -364.742 Base-Backbone interact. energy: -1.582 local terms energy: -378.535582 where: bonds (distance) C4'-P energy: -71.793 bonds (distance) P-C4' energy: -68.093 flat angles C4'-P-C4' energy: -87.798 flat angles P-C4'-P energy: -47.271 tors. eta vs tors. theta energy: -103.580 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1520.572319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.572319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.572319 (E_RNA) where: Base-Base interactions energy: -889.678 where: short stacking energy: -377.269 Base-Backbone interact. energy: -3.759 local terms energy: -384.135164 where: bonds (distance) C4'-P energy: -75.542 bonds (distance) P-C4' energy: -72.812 flat angles C4'-P-C4' energy: -74.186 flat angles P-C4'-P energy: -53.043 tors. eta vs tors. theta energy: -108.551 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -1392.869795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.869795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.869795 (E_RNA) where: Base-Base interactions energy: -781.087 where: short stacking energy: -330.304 Base-Backbone interact. energy: -1.967 local terms energy: -366.815000 where: bonds (distance) C4'-P energy: -68.591 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -76.765 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -97.370 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1364.231861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.231861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.831861 (E_RNA) where: Base-Base interactions energy: -765.023 where: short stacking energy: -343.783 Base-Backbone interact. energy: -2.644 local terms energy: -357.164343 where: bonds (distance) C4'-P energy: -67.993 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -84.947 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -87.378 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1365.528466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.528466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.328466 (E_RNA) where: Base-Base interactions energy: -772.662 where: short stacking energy: -311.896 Base-Backbone interact. energy: -1.178 local terms energy: -350.488798 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -58.185 flat angles C4'-P-C4' energy: -81.779 flat angles P-C4'-P energy: -55.353 tors. eta vs tors. theta energy: -90.783 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1302.359418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.359418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.959418 (E_RNA) where: Base-Base interactions energy: -730.657 where: short stacking energy: -306.017 Base-Backbone interact. energy: -3.404 local terms energy: -328.898411 where: bonds (distance) C4'-P energy: -71.872 bonds (distance) P-C4' energy: -60.383 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -43.003 tors. eta vs tors. theta energy: -84.561 Dist. restrs. and SS energy: -239.400 (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: 460 Temperature: 1.300000 Total energy: -1247.864804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.864804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.864804 (E_RNA) where: Base-Base interactions energy: -711.739 where: short stacking energy: -278.819 Base-Backbone interact. energy: 0.232 local terms energy: -293.357660 where: bonds (distance) C4'-P energy: -60.974 bonds (distance) P-C4' energy: -67.356 flat angles C4'-P-C4' energy: -66.167 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: -243.000 (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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1273.683915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.683915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.083915 (E_RNA) where: Base-Base interactions energy: -732.516 where: short stacking energy: -302.729 Base-Backbone interact. energy: 3.186 local terms energy: -306.754546 where: bonds (distance) C4'-P energy: -69.655 bonds (distance) P-C4' energy: -55.897 flat angles C4'-P-C4' energy: -71.139 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1593.051501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.051501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.051501 (E_RNA) where: Base-Base interactions energy: -933.629 where: short stacking energy: -391.706 Base-Backbone interact. energy: -0.983 local terms energy: -415.439439 where: bonds (distance) C4'-P energy: -66.585 bonds (distance) P-C4' energy: -80.134 flat angles C4'-P-C4' energy: -86.171 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -117.620 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1552.394740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.394740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.394740 (E_RNA) where: Base-Base interactions energy: -912.596 where: short stacking energy: -393.917 Base-Backbone interact. energy: -3.606 local terms energy: -393.192643 where: bonds (distance) C4'-P energy: -73.372 bonds (distance) P-C4' energy: -76.197 flat angles C4'-P-C4' energy: -74.735 flat angles P-C4'-P energy: -52.616 tors. eta vs tors. theta energy: -116.272 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1538.985990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.985990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.385990 (E_RNA) where: Base-Base interactions energy: -916.980 where: short stacking energy: -382.991 Base-Backbone interact. energy: -1.818 local terms energy: -382.588236 where: bonds (distance) C4'-P energy: -71.571 bonds (distance) P-C4' energy: -61.493 flat angles C4'-P-C4' energy: -84.778 flat angles P-C4'-P energy: -54.452 tors. eta vs tors. theta energy: -110.294 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1508.582579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.582579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.182579 (E_RNA) where: Base-Base interactions energy: -887.092 where: short stacking energy: -382.150 Base-Backbone interact. energy: -2.470 local terms energy: -379.620645 where: bonds (distance) C4'-P energy: -64.282 bonds (distance) P-C4' energy: -76.492 flat angles C4'-P-C4' energy: -82.714 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -112.956 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1395.234686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.234686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.234686 (E_RNA) where: Base-Base interactions energy: -796.477 where: short stacking energy: -336.249 Base-Backbone interact. energy: -2.420 local terms energy: -353.337201 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -69.065 flat angles C4'-P-C4' energy: -87.942 flat angles P-C4'-P energy: -49.507 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1378.398575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.398575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.598575 (E_RNA) where: Base-Base interactions energy: -781.937 where: short stacking energy: -335.545 Base-Backbone interact. energy: -1.131 local terms energy: -350.530654 where: bonds (distance) C4'-P energy: -71.995 bonds (distance) P-C4' energy: -70.856 flat angles C4'-P-C4' energy: -74.451 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -90.870 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1323.176257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.176257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.776257 (E_RNA) where: Base-Base interactions energy: -757.788 where: short stacking energy: -313.537 Base-Backbone interact. energy: -1.737 local terms energy: -324.251484 where: bonds (distance) C4'-P energy: -65.001 bonds (distance) P-C4' energy: -65.608 flat angles C4'-P-C4' energy: -63.281 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -91.080 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1299.963101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.963101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.963101 (E_RNA) where: Base-Base interactions energy: -755.495 where: short stacking energy: -306.238 Base-Backbone interact. energy: -0.078 local terms energy: -301.390291 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -58.122 flat angles C4'-P-C4' energy: -86.605 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -73.147 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1310.131206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.131206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.731206 (E_RNA) where: Base-Base interactions energy: -745.188 where: short stacking energy: -309.587 Base-Backbone interact. energy: 0.416 local terms energy: -325.958958 where: bonds (distance) C4'-P energy: -52.241 bonds (distance) P-C4' energy: -66.581 flat angles C4'-P-C4' energy: -78.883 flat angles P-C4'-P energy: -48.006 tors. eta vs tors. theta energy: -80.248 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1255.228596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.228596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.628596 (E_RNA) where: Base-Base interactions energy: -708.671 where: short stacking energy: -290.690 Base-Backbone interact. energy: 1.778 local terms energy: -310.735796 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -72.737 flat angles P-C4'-P energy: -47.424 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1604.981904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.981904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.181904 (E_RNA) where: Base-Base interactions energy: -927.611 where: short stacking energy: -391.286 Base-Backbone interact. energy: -3.249 local terms energy: -429.321465 where: bonds (distance) C4'-P energy: -87.609 bonds (distance) P-C4' energy: -77.059 flat angles C4'-P-C4' energy: -87.920 flat angles P-C4'-P energy: -63.681 tors. eta vs tors. theta energy: -113.052 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1557.287649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.287649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.087649 (E_RNA) where: Base-Base interactions energy: -903.908 where: short stacking energy: -382.904 Base-Backbone interact. energy: -1.932 local terms energy: -410.247442 where: bonds (distance) C4'-P energy: -75.179 bonds (distance) P-C4' energy: -78.825 flat angles C4'-P-C4' energy: -84.187 flat angles P-C4'-P energy: -64.264 tors. eta vs tors. theta energy: -107.793 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1554.616314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.616314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.816314 (E_RNA) where: Base-Base interactions energy: -910.856 where: short stacking energy: -370.913 Base-Backbone interact. energy: -4.774 local terms energy: -403.186727 where: bonds (distance) C4'-P energy: -67.783 bonds (distance) P-C4' energy: -73.528 flat angles C4'-P-C4' energy: -84.430 flat angles P-C4'-P energy: -64.567 tors. eta vs tors. theta energy: -112.879 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1517.973968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.973968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.973968 (E_RNA) where: Base-Base interactions energy: -894.752 where: short stacking energy: -359.789 Base-Backbone interact. energy: -1.141 local terms energy: -379.080812 where: bonds (distance) C4'-P energy: -80.377 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -79.110 flat angles P-C4'-P energy: -63.280 tors. eta vs tors. theta energy: -101.185 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1393.993018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.993018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.393018 (E_RNA) where: Base-Base interactions energy: -792.066 where: short stacking energy: -329.627 Base-Backbone interact. energy: -3.123 local terms energy: -361.203757 where: bonds (distance) C4'-P energy: -69.333 bonds (distance) P-C4' energy: -70.254 flat angles C4'-P-C4' energy: -77.576 flat angles P-C4'-P energy: -52.807 tors. eta vs tors. theta energy: -91.233 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1358.721090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.721090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.321090 (E_RNA) where: Base-Base interactions energy: -765.568 where: short stacking energy: -311.819 Base-Backbone interact. energy: 0.186 local terms energy: -353.938496 where: bonds (distance) C4'-P energy: -56.120 bonds (distance) P-C4' energy: -84.037 flat angles C4'-P-C4' energy: -71.773 flat angles P-C4'-P energy: -51.638 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1364.863643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.863643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.663643 (E_RNA) where: Base-Base interactions energy: -767.012 where: short stacking energy: -324.199 Base-Backbone interact. energy: 0.403 local terms energy: -357.055084 where: bonds (distance) C4'-P energy: -70.014 bonds (distance) P-C4' energy: -64.991 flat angles C4'-P-C4' energy: -78.718 flat angles P-C4'-P energy: -54.227 tors. eta vs tors. theta energy: -89.105 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1313.555498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.555498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.955498 (E_RNA) where: Base-Base interactions energy: -756.216 where: short stacking energy: -299.693 Base-Backbone interact. energy: 2.455 local terms energy: -322.194574 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -53.949 flat angles C4'-P-C4' energy: -78.714 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1283.189143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.189143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.589143 (E_RNA) where: Base-Base interactions energy: -734.711 where: short stacking energy: -305.463 Base-Backbone interact. energy: 0.393 local terms energy: -311.271244 where: bonds (distance) C4'-P energy: -60.408 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -72.400 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -81.455 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1279.051487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.051487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.051487 (E_RNA) where: Base-Base interactions energy: -707.809 where: short stacking energy: -289.966 Base-Backbone interact. energy: -3.169 local terms energy: -325.073293 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -66.750 flat angles C4'-P-C4' energy: -65.111 flat angles P-C4'-P energy: -52.691 tors. eta vs tors. theta energy: -74.113 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1588.586933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.586933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.586933 (E_RNA) where: Base-Base interactions energy: -934.379 where: short stacking energy: -383.944 Base-Backbone interact. energy: -1.864 local terms energy: -409.344561 where: bonds (distance) C4'-P energy: -64.960 bonds (distance) P-C4' energy: -78.038 flat angles C4'-P-C4' energy: -94.057 flat angles P-C4'-P energy: -62.349 tors. eta vs tors. theta energy: -109.941 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1588.139603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.139603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.339603 (E_RNA) where: Base-Base interactions energy: -921.833 where: short stacking energy: -380.340 Base-Backbone interact. energy: -3.225 local terms energy: -418.282354 where: bonds (distance) C4'-P energy: -80.589 bonds (distance) P-C4' energy: -69.230 flat angles C4'-P-C4' energy: -92.584 flat angles P-C4'-P energy: -60.940 tors. eta vs tors. theta energy: -114.939 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1542.556777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.556777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.356777 (E_RNA) where: Base-Base interactions energy: -892.962 where: short stacking energy: -368.452 Base-Backbone interact. energy: -1.619 local terms energy: -406.775754 where: bonds (distance) C4'-P energy: -71.464 bonds (distance) P-C4' energy: -82.076 flat angles C4'-P-C4' energy: -88.856 flat angles P-C4'-P energy: -59.371 tors. eta vs tors. theta energy: -105.010 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1499.068456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.068456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.868456 (E_RNA) where: Base-Base interactions energy: -885.492 where: short stacking energy: -361.362 Base-Backbone interact. energy: -0.186 local terms energy: -372.190232 where: bonds (distance) C4'-P energy: -66.318 bonds (distance) P-C4' energy: -68.876 flat angles C4'-P-C4' energy: -82.015 flat angles P-C4'-P energy: -47.426 tors. eta vs tors. theta energy: -107.556 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -1395.447906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.447906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.647906 (E_RNA) where: Base-Base interactions energy: -803.480 where: short stacking energy: -342.922 Base-Backbone interact. energy: -2.282 local terms energy: -353.886067 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -76.280 flat angles C4'-P-C4' energy: -67.153 flat angles P-C4'-P energy: -50.819 tors. eta vs tors. theta energy: -94.611 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1367.860743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.860743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.660743 (E_RNA) where: Base-Base interactions energy: -760.207 where: short stacking energy: -307.747 Base-Backbone interact. energy: -3.744 local terms energy: -362.708843 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -77.178 flat angles C4'-P-C4' energy: -80.965 flat angles P-C4'-P energy: -52.458 tors. eta vs tors. theta energy: -87.464 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1363.824682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.824682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.624682 (E_RNA) where: Base-Base interactions energy: -757.335 where: short stacking energy: -313.744 Base-Backbone interact. energy: -2.597 local terms energy: -362.692848 where: bonds (distance) C4'-P energy: -68.824 bonds (distance) P-C4' energy: -77.719 flat angles C4'-P-C4' energy: -80.416 flat angles P-C4'-P energy: -49.012 tors. eta vs tors. theta energy: -86.723 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1304.260370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.260370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.060370 (E_RNA) where: Base-Base interactions energy: -753.668 where: short stacking energy: -321.268 Base-Backbone interact. energy: -0.702 local terms energy: -308.690752 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -67.071 flat angles C4'-P-C4' energy: -75.904 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -84.383 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1256.434503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.434503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.434503 (E_RNA) where: Base-Base interactions energy: -689.687 where: short stacking energy: -271.422 Base-Backbone interact. energy: -2.143 local terms energy: -321.603816 where: bonds (distance) C4'-P energy: -68.532 bonds (distance) P-C4' energy: -65.726 flat angles C4'-P-C4' energy: -71.459 flat angles P-C4'-P energy: -44.809 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1257.457878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.457878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.657878 (E_RNA) where: Base-Base interactions energy: -700.140 where: short stacking energy: -266.558 Base-Backbone interact. energy: -3.573 local terms energy: -317.944570 where: bonds (distance) C4'-P energy: -74.014 bonds (distance) P-C4' energy: -68.290 flat angles C4'-P-C4' energy: -63.089 flat angles P-C4'-P energy: -49.463 tors. eta vs tors. theta energy: -63.088 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1592.924723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.924723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.724723 (E_RNA) where: Base-Base interactions energy: -928.063 where: short stacking energy: -392.193 Base-Backbone interact. energy: -1.071 local terms energy: -422.590394 where: bonds (distance) C4'-P energy: -77.850 bonds (distance) P-C4' energy: -86.711 flat angles C4'-P-C4' energy: -85.999 flat angles P-C4'-P energy: -61.932 tors. eta vs tors. theta energy: -110.099 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1577.247648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.247648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.047648 (E_RNA) where: Base-Base interactions energy: -945.210 where: short stacking energy: -389.952 Base-Backbone interact. energy: -2.387 local terms energy: -388.450974 where: bonds (distance) C4'-P energy: -81.404 bonds (distance) P-C4' energy: -67.132 flat angles C4'-P-C4' energy: -81.891 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -101.287 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1522.681124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.681124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.681124 (E_RNA) where: Base-Base interactions energy: -895.497 where: short stacking energy: -384.142 Base-Backbone interact. energy: -3.572 local terms energy: -380.612360 where: bonds (distance) C4'-P energy: -75.164 bonds (distance) P-C4' energy: -59.969 flat angles C4'-P-C4' energy: -79.802 flat angles P-C4'-P energy: -53.051 tors. eta vs tors. theta energy: -112.626 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1505.221583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.221583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.621583 (E_RNA) where: Base-Base interactions energy: -884.242 where: short stacking energy: -376.408 Base-Backbone interact. energy: -1.531 local terms energy: -381.848448 where: bonds (distance) C4'-P energy: -71.176 bonds (distance) P-C4' energy: -73.187 flat angles C4'-P-C4' energy: -77.815 flat angles P-C4'-P energy: -53.480 tors. eta vs tors. theta energy: -106.190 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -1382.893620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.893620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.293620 (E_RNA) where: Base-Base interactions energy: -777.352 where: short stacking energy: -318.113 Base-Backbone interact. energy: -5.403 local terms energy: -362.538750 where: bonds (distance) C4'-P energy: -69.399 bonds (distance) P-C4' energy: -71.113 flat angles C4'-P-C4' energy: -79.304 flat angles P-C4'-P energy: -59.539 tors. eta vs tors. theta energy: -83.183 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1387.759905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.759905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.959905 (E_RNA) where: Base-Base interactions energy: -804.049 where: short stacking energy: -332.143 Base-Backbone interact. energy: -3.137 local terms energy: -335.774451 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -71.509 flat angles C4'-P-C4' energy: -68.534 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -89.533 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1323.172122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.172122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.172122 (E_RNA) where: Base-Base interactions energy: -750.595 where: short stacking energy: -313.998 Base-Backbone interact. energy: 1.347 local terms energy: -330.924242 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -70.646 flat angles C4'-P-C4' energy: -69.304 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1259.189242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.189242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.789242 (E_RNA) where: Base-Base interactions energy: -707.630 where: short stacking energy: -278.121 Base-Backbone interact. energy: -1.779 local terms energy: -310.380355 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -72.122 flat angles C4'-P-C4' energy: -70.183 flat angles P-C4'-P energy: -43.606 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1278.322499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.322499 (E_RNA) where: Base-Base interactions energy: -702.092 where: short stacking energy: -293.887 Base-Backbone interact. energy: -1.354 local terms energy: -331.876072 where: bonds (distance) C4'-P energy: -66.753 bonds (distance) P-C4' energy: -66.287 flat angles C4'-P-C4' energy: -75.680 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -76.280 Dist. restrs. and SS energy: -243.000 (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: 464 Temperature: 1.350000 Total energy: -1254.826691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.826691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.426691 (E_RNA) where: Base-Base interactions energy: -698.456 where: short stacking energy: -292.275 Base-Backbone interact. energy: 3.400 local terms energy: -320.370675 where: bonds (distance) C4'-P energy: -69.831 bonds (distance) P-C4' energy: -69.974 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1603.551055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.551055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.551055 (E_RNA) where: Base-Base interactions energy: -941.771 where: short stacking energy: -398.638 Base-Backbone interact. energy: -0.838 local terms energy: -417.942625 where: bonds (distance) C4'-P energy: -79.690 bonds (distance) P-C4' energy: -81.241 flat angles C4'-P-C4' energy: -92.123 flat angles P-C4'-P energy: -50.823 tors. eta vs tors. theta energy: -114.065 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1594.569276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.569276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.569276 (E_RNA) where: Base-Base interactions energy: -963.959 where: short stacking energy: -392.304 Base-Backbone interact. energy: 1.735 local terms energy: -389.345332 where: bonds (distance) C4'-P energy: -73.727 bonds (distance) P-C4' energy: -70.802 flat angles C4'-P-C4' energy: -77.993 flat angles P-C4'-P energy: -50.697 tors. eta vs tors. theta energy: -116.126 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1531.387193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.387193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.587193 (E_RNA) where: Base-Base interactions energy: -882.273 where: short stacking energy: -370.822 Base-Backbone interact. energy: -4.899 local terms energy: -399.415317 where: bonds (distance) C4'-P energy: -76.961 bonds (distance) P-C4' energy: -81.806 flat angles C4'-P-C4' energy: -85.070 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -105.396 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1494.637252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.637252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.237252 (E_RNA) where: Base-Base interactions energy: -863.974 where: short stacking energy: -350.535 Base-Backbone interact. energy: -3.010 local terms energy: -388.253366 where: bonds (distance) C4'-P energy: -75.437 bonds (distance) P-C4' energy: -70.219 flat angles C4'-P-C4' energy: -76.475 flat angles P-C4'-P energy: -61.275 tors. eta vs tors. theta energy: -104.848 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1409.187606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.187606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.387606 (E_RNA) where: Base-Base interactions energy: -787.684 where: short stacking energy: -349.928 Base-Backbone interact. energy: -3.565 local terms energy: -373.138418 where: bonds (distance) C4'-P energy: -62.079 bonds (distance) P-C4' energy: -66.792 flat angles C4'-P-C4' energy: -90.576 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -110.581 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1371.383251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.383251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.383251 (E_RNA) where: Base-Base interactions energy: -778.968 where: short stacking energy: -334.760 Base-Backbone interact. energy: -2.943 local terms energy: -355.472483 where: bonds (distance) C4'-P energy: -69.339 bonds (distance) P-C4' energy: -63.218 flat angles C4'-P-C4' energy: -78.723 flat angles P-C4'-P energy: -55.212 tors. eta vs tors. theta energy: -88.980 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1350.213654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.213654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.213654 (E_RNA) where: Base-Base interactions energy: -777.323 where: short stacking energy: -319.893 Base-Backbone interact. energy: -2.218 local terms energy: -327.672027 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -74.097 flat angles C4'-P-C4' energy: -70.677 flat angles P-C4'-P energy: -48.380 tors. eta vs tors. theta energy: -78.337 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -1306.126152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.126152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.926152 (E_RNA) where: Base-Base interactions energy: -714.225 where: short stacking energy: -295.915 Base-Backbone interact. energy: -2.498 local terms energy: -348.203597 where: bonds (distance) C4'-P energy: -75.684 bonds (distance) P-C4' energy: -81.260 flat angles C4'-P-C4' energy: -80.224 flat angles P-C4'-P energy: -41.131 tors. eta vs tors. theta energy: -69.904 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1262.805564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.805564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.205564 (E_RNA) where: Base-Base interactions energy: -720.303 where: short stacking energy: -293.141 Base-Backbone interact. energy: 3.745 local terms energy: -308.646912 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -61.835 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -49.391 tors. eta vs tors. theta energy: -82.345 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1256.346717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.346717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.346717 (E_RNA) where: Base-Base interactions energy: -694.744 where: short stacking energy: -281.518 Base-Backbone interact. energy: -4.413 local terms energy: -314.189072 where: bonds (distance) C4'-P energy: -70.834 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -69.781 flat angles P-C4'-P energy: -44.608 tors. eta vs tors. theta energy: -66.472 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1617.883168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.883168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.683168 (E_RNA) where: Base-Base interactions energy: -958.082 where: short stacking energy: -413.485 Base-Backbone interact. energy: -1.790 local terms energy: -416.811088 where: bonds (distance) C4'-P energy: -79.037 bonds (distance) P-C4' energy: -81.488 flat angles C4'-P-C4' energy: -84.665 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -114.355 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1590.977869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.977869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.777869 (E_RNA) where: Base-Base interactions energy: -942.282 where: short stacking energy: -381.064 Base-Backbone interact. energy: 0.488 local terms energy: -407.984263 where: bonds (distance) C4'-P energy: -73.326 bonds (distance) P-C4' energy: -84.950 flat angles C4'-P-C4' energy: -75.512 flat angles P-C4'-P energy: -60.044 tors. eta vs tors. theta energy: -114.152 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1517.882823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.882823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.082823 (E_RNA) where: Base-Base interactions energy: -885.946 where: short stacking energy: -378.407 Base-Backbone interact. energy: -1.555 local terms energy: -385.582293 where: bonds (distance) C4'-P energy: -71.172 bonds (distance) P-C4' energy: -70.941 flat angles C4'-P-C4' energy: -76.637 flat angles P-C4'-P energy: -61.399 tors. eta vs tors. theta energy: -105.432 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1485.988470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.988470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.188470 (E_RNA) where: Base-Base interactions energy: -858.244 where: short stacking energy: -345.810 Base-Backbone interact. energy: -1.465 local terms energy: -381.479052 where: bonds (distance) C4'-P energy: -76.503 bonds (distance) P-C4' energy: -68.572 flat angles C4'-P-C4' energy: -75.831 flat angles P-C4'-P energy: -61.416 tors. eta vs tors. theta energy: -99.157 Dist. restrs. and SS energy: -244.800 (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: 466 Temperature: 1.100000 Total energy: -1401.657112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.657112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.657112 (E_RNA) where: Base-Base interactions energy: -785.739 where: short stacking energy: -328.480 Base-Backbone interact. energy: -1.884 local terms energy: -371.033599 where: bonds (distance) C4'-P energy: -69.104 bonds (distance) P-C4' energy: -70.354 flat angles C4'-P-C4' energy: -84.362 flat angles P-C4'-P energy: -56.011 tors. eta vs tors. theta energy: -91.202 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1370.151840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.151840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.351840 (E_RNA) where: Base-Base interactions energy: -785.764 where: short stacking energy: -332.191 Base-Backbone interact. energy: -0.314 local terms energy: -339.273973 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -66.266 flat angles C4'-P-C4' energy: -77.467 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -89.417 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1348.646560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.646560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.446560 (E_RNA) where: Base-Base interactions energy: -779.109 where: short stacking energy: -347.174 Base-Backbone interact. energy: -1.133 local terms energy: -327.203953 where: bonds (distance) C4'-P energy: -67.801 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -81.745 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -92.563 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1315.847198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.847198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.647198 (E_RNA) where: Base-Base interactions energy: -724.615 where: short stacking energy: -308.034 Base-Backbone interact. energy: -2.699 local terms energy: -347.332886 where: bonds (distance) C4'-P energy: -74.175 bonds (distance) P-C4' energy: -58.257 flat angles C4'-P-C4' energy: -78.862 flat angles P-C4'-P energy: -48.049 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1227.774048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.774048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.174048 (E_RNA) where: Base-Base interactions energy: -698.621 where: short stacking energy: -285.397 Base-Backbone interact. energy: -2.009 local terms energy: -298.544866 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -68.763 flat angles C4'-P-C4' energy: -65.790 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -70.223 Dist. restrs. and SS energy: -228.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1226.116800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.116800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.716800 (E_RNA) where: Base-Base interactions energy: -694.637 where: short stacking energy: -268.678 Base-Backbone interact. energy: -0.392 local terms energy: -291.688037 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -73.017 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1580.449164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.449164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.449164 (E_RNA) where: Base-Base interactions energy: -924.435 where: short stacking energy: -404.381 Base-Backbone interact. energy: -2.644 local terms energy: -410.369914 where: bonds (distance) C4'-P energy: -72.048 bonds (distance) P-C4' energy: -71.131 flat angles C4'-P-C4' energy: -93.063 flat angles P-C4'-P energy: -60.267 tors. eta vs tors. theta energy: -113.860 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1589.783524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.783524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.783524 (E_RNA) where: Base-Base interactions energy: -939.736 where: short stacking energy: -384.583 Base-Backbone interact. energy: 2.971 local terms energy: -410.018445 where: bonds (distance) C4'-P energy: -78.691 bonds (distance) P-C4' energy: -72.818 flat angles C4'-P-C4' energy: -84.182 flat angles P-C4'-P energy: -63.029 tors. eta vs tors. theta energy: -111.299 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1508.863100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.863100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.863100 (E_RNA) where: Base-Base interactions energy: -865.519 where: short stacking energy: -349.302 Base-Backbone interact. energy: -3.235 local terms energy: -397.109553 where: bonds (distance) C4'-P energy: -69.507 bonds (distance) P-C4' energy: -81.336 flat angles C4'-P-C4' energy: -87.779 flat angles P-C4'-P energy: -54.947 tors. eta vs tors. theta energy: -103.541 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1507.983407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.983407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.783407 (E_RNA) where: Base-Base interactions energy: -887.789 where: short stacking energy: -375.933 Base-Backbone interact. energy: 1.402 local terms energy: -380.396092 where: bonds (distance) C4'-P energy: -78.014 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -84.928 flat angles P-C4'-P energy: -51.665 tors. eta vs tors. theta energy: -112.158 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1411.059126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.059126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.859126 (E_RNA) where: Base-Base interactions energy: -817.545 where: short stacking energy: -348.208 Base-Backbone interact. energy: -1.297 local terms energy: -351.017067 where: bonds (distance) C4'-P energy: -71.986 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -86.248 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -96.194 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1338.689298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.689298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.289298 (E_RNA) where: Base-Base interactions energy: -764.573 where: short stacking energy: -326.685 Base-Backbone interact. energy: -0.892 local terms energy: -333.824134 where: bonds (distance) C4'-P energy: -69.027 bonds (distance) P-C4' energy: -59.239 flat angles C4'-P-C4' energy: -81.880 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -81.967 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1307.841952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.841952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.241952 (E_RNA) where: Base-Base interactions energy: -730.601 where: short stacking energy: -308.327 Base-Backbone interact. energy: -1.612 local terms energy: -338.028554 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -66.683 flat angles C4'-P-C4' energy: -76.308 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -92.668 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1314.046499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.046499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.446499 (E_RNA) where: Base-Base interactions energy: -760.498 where: short stacking energy: -312.471 Base-Backbone interact. energy: -1.001 local terms energy: -314.947496 where: bonds (distance) C4'-P energy: -57.352 bonds (distance) P-C4' energy: -65.704 flat angles C4'-P-C4' energy: -59.871 flat angles P-C4'-P energy: -46.916 tors. eta vs tors. theta energy: -85.105 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1278.958067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.958067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.158067 (E_RNA) where: Base-Base interactions energy: -731.383 where: short stacking energy: -308.518 Base-Backbone interact. energy: -1.053 local terms energy: -301.721426 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -53.257 flat angles C4'-P-C4' energy: -66.872 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -81.602 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1238.954362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.954362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.754362 (E_RNA) where: Base-Base interactions energy: -707.464 where: short stacking energy: -277.461 Base-Backbone interact. energy: -4.906 local terms energy: -285.384339 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -68.210 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1617.146997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.146997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.946997 (E_RNA) where: Base-Base interactions energy: -978.280 where: short stacking energy: -407.434 Base-Backbone interact. energy: -2.092 local terms energy: -395.574409 where: bonds (distance) C4'-P energy: -66.831 bonds (distance) P-C4' energy: -69.597 flat angles C4'-P-C4' energy: -86.817 flat angles P-C4'-P energy: -52.441 tors. eta vs tors. theta energy: -119.890 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1571.881388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.881388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.081388 (E_RNA) where: Base-Base interactions energy: -929.396 where: short stacking energy: -398.197 Base-Backbone interact. energy: -0.344 local terms energy: -397.340917 where: bonds (distance) C4'-P energy: -69.320 bonds (distance) P-C4' energy: -73.986 flat angles C4'-P-C4' energy: -85.884 flat angles P-C4'-P energy: -56.579 tors. eta vs tors. theta energy: -111.572 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1503.498082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.498082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.298082 (E_RNA) where: Base-Base interactions energy: -886.025 where: short stacking energy: -350.240 Base-Backbone interact. energy: -1.878 local terms energy: -374.395037 where: bonds (distance) C4'-P energy: -68.142 bonds (distance) P-C4' energy: -62.273 flat angles C4'-P-C4' energy: -85.217 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -101.293 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1513.189844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.189844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.589844 (E_RNA) where: Base-Base interactions energy: -880.835 where: short stacking energy: -388.507 Base-Backbone interact. energy: -0.840 local terms energy: -393.915116 where: bonds (distance) C4'-P energy: -60.804 bonds (distance) P-C4' energy: -79.224 flat angles C4'-P-C4' energy: -83.134 flat angles P-C4'-P energy: -55.008 tors. eta vs tors. theta energy: -115.745 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1374.342155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.342155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.342155 (E_RNA) where: Base-Base interactions energy: -791.978 where: short stacking energy: -326.189 Base-Backbone interact. energy: 0.834 local terms energy: -340.197569 where: bonds (distance) C4'-P energy: -64.243 bonds (distance) P-C4' energy: -59.030 flat angles C4'-P-C4' energy: -72.716 flat angles P-C4'-P energy: -58.539 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1406.281982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.281982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.081982 (E_RNA) where: Base-Base interactions energy: -786.185 where: short stacking energy: -338.267 Base-Backbone interact. energy: -1.753 local terms energy: -377.143468 where: bonds (distance) C4'-P energy: -71.886 bonds (distance) P-C4' energy: -72.453 flat angles C4'-P-C4' energy: -87.810 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -99.730 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1309.937863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.937863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.937863 (E_RNA) where: Base-Base interactions energy: -742.237 where: short stacking energy: -312.695 Base-Backbone interact. energy: -3.337 local terms energy: -321.363933 where: bonds (distance) C4'-P energy: -60.988 bonds (distance) P-C4' energy: -75.926 flat angles C4'-P-C4' energy: -64.425 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -78.159 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1287.970074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.970074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.770074 (E_RNA) where: Base-Base interactions energy: -717.430 where: short stacking energy: -293.866 Base-Backbone interact. energy: -1.719 local terms energy: -327.621439 where: bonds (distance) C4'-P energy: -55.258 bonds (distance) P-C4' energy: -72.260 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -80.470 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1267.246901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.246901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.646901 (E_RNA) where: Base-Base interactions energy: -739.769 where: short stacking energy: -289.280 Base-Backbone interact. energy: 0.919 local terms energy: -290.797514 where: bonds (distance) C4'-P energy: -56.326 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -77.511 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1240.716466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.716466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.516466 (E_RNA) where: Base-Base interactions energy: -688.949 where: short stacking energy: -282.612 Base-Backbone interact. energy: -1.821 local terms energy: -308.746299 where: bonds (distance) C4'-P energy: -66.472 bonds (distance) P-C4' energy: -52.982 flat angles C4'-P-C4' energy: -71.614 flat angles P-C4'-P energy: -50.923 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1594.103899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.103899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.903899 (E_RNA) where: Base-Base interactions energy: -950.930 where: short stacking energy: -388.601 Base-Backbone interact. energy: -0.959 local terms energy: -401.014641 where: bonds (distance) C4'-P energy: -71.590 bonds (distance) P-C4' energy: -74.932 flat angles C4'-P-C4' energy: -84.747 flat angles P-C4'-P energy: -53.954 tors. eta vs tors. theta energy: -115.793 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1584.746402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.746402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.746402 (E_RNA) where: Base-Base interactions energy: -934.693 where: short stacking energy: -397.520 Base-Backbone interact. energy: -2.837 local terms energy: -404.216509 where: bonds (distance) C4'-P energy: -77.434 bonds (distance) P-C4' energy: -68.517 flat angles C4'-P-C4' energy: -86.298 flat angles P-C4'-P energy: -56.470 tors. eta vs tors. theta energy: -115.497 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1526.722665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.722665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.722665 (E_RNA) where: Base-Base interactions energy: -890.315 where: short stacking energy: -380.188 Base-Backbone interact. energy: -2.264 local terms energy: -391.143741 where: bonds (distance) C4'-P energy: -70.334 bonds (distance) P-C4' energy: -78.960 flat angles C4'-P-C4' energy: -87.097 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -108.018 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1493.311556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.311556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.311556 (E_RNA) where: Base-Base interactions energy: -873.159 where: short stacking energy: -350.778 Base-Backbone interact. energy: -1.743 local terms energy: -375.410404 where: bonds (distance) C4'-P energy: -64.263 bonds (distance) P-C4' energy: -79.999 flat angles C4'-P-C4' energy: -78.264 flat angles P-C4'-P energy: -56.012 tors. eta vs tors. theta energy: -96.873 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1376.858693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.858693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.858693 (E_RNA) where: Base-Base interactions energy: -783.503 where: short stacking energy: -335.795 Base-Backbone interact. energy: -1.205 local terms energy: -349.150688 where: bonds (distance) C4'-P energy: -67.087 bonds (distance) P-C4' energy: -67.403 flat angles C4'-P-C4' energy: -83.391 flat angles P-C4'-P energy: -53.844 tors. eta vs tors. theta energy: -77.426 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1402.720130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.720130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.120130 (E_RNA) where: Base-Base interactions energy: -817.780 where: short stacking energy: -319.944 Base-Backbone interact. energy: -0.372 local terms energy: -346.968561 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -75.769 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -51.369 tors. eta vs tors. theta energy: -98.715 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1294.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.658482 (E_RNA) where: Base-Base interactions energy: -718.093 where: short stacking energy: -294.068 Base-Backbone interact. energy: -0.634 local terms energy: -339.931410 where: bonds (distance) C4'-P energy: -67.752 bonds (distance) P-C4' energy: -79.074 flat angles C4'-P-C4' energy: -77.478 flat angles P-C4'-P energy: -41.034 tors. eta vs tors. theta energy: -74.594 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1287.195783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.195783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.395783 (E_RNA) where: Base-Base interactions energy: -717.544 where: short stacking energy: -285.591 Base-Backbone interact. energy: -1.450 local terms energy: -323.401976 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -77.805 flat angles C4'-P-C4' energy: -84.924 flat angles P-C4'-P energy: -44.932 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1269.564231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.564231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.164231 (E_RNA) where: Base-Base interactions energy: -716.446 where: short stacking energy: -290.616 Base-Backbone interact. energy: 0.372 local terms energy: -314.090150 where: bonds (distance) C4'-P energy: -64.186 bonds (distance) P-C4' energy: -61.550 flat angles C4'-P-C4' energy: -72.219 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -78.152 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1260.982326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.982326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.782326 (E_RNA) where: Base-Base interactions energy: -717.876 where: short stacking energy: -290.740 Base-Backbone interact. energy: -3.542 local terms energy: -298.364335 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -55.005 flat angles C4'-P-C4' energy: -76.945 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -71.359 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1581.436674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.436674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.436674 (E_RNA) where: Base-Base interactions energy: -920.349 where: short stacking energy: -398.645 Base-Backbone interact. energy: -0.714 local terms energy: -417.374145 where: bonds (distance) C4'-P energy: -74.280 bonds (distance) P-C4' energy: -81.385 flat angles C4'-P-C4' energy: -86.308 flat angles P-C4'-P energy: -62.052 tors. eta vs tors. theta energy: -113.349 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1573.890520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.890520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.090520 (E_RNA) where: Base-Base interactions energy: -926.062 where: short stacking energy: -391.779 Base-Backbone interact. energy: -3.012 local terms energy: -400.015935 where: bonds (distance) C4'-P energy: -73.791 bonds (distance) P-C4' energy: -80.369 flat angles C4'-P-C4' energy: -76.202 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -113.962 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1532.715260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.715260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.915260 (E_RNA) where: Base-Base interactions energy: -871.251 where: short stacking energy: -363.588 Base-Backbone interact. energy: -4.783 local terms energy: -411.880736 where: bonds (distance) C4'-P energy: -81.544 bonds (distance) P-C4' energy: -81.118 flat angles C4'-P-C4' energy: -90.248 flat angles P-C4'-P energy: -53.221 tors. eta vs tors. theta energy: -105.749 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1504.982173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.982173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.782173 (E_RNA) where: Base-Base interactions energy: -898.540 where: short stacking energy: -383.887 Base-Backbone interact. energy: 1.005 local terms energy: -366.246703 where: bonds (distance) C4'-P energy: -63.411 bonds (distance) P-C4' energy: -67.442 flat angles C4'-P-C4' energy: -79.414 flat angles P-C4'-P energy: -53.094 tors. eta vs tors. theta energy: -102.886 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1393.830223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.830223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.030223 (E_RNA) where: Base-Base interactions energy: -804.915 where: short stacking energy: -345.446 Base-Backbone interact. energy: -1.079 local terms energy: -343.035985 where: bonds (distance) C4'-P energy: -62.289 bonds (distance) P-C4' energy: -65.962 flat angles C4'-P-C4' energy: -70.257 flat angles P-C4'-P energy: -54.180 tors. eta vs tors. theta energy: -90.347 Dist. restrs. and SS energy: -244.800 (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: 470 Temperature: 1.150000 Total energy: -1338.421746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.221746 (E_RNA) where: Base-Base interactions energy: -743.170 where: short stacking energy: -305.210 Base-Backbone interact. energy: -2.176 local terms energy: -360.876422 where: bonds (distance) C4'-P energy: -69.150 bonds (distance) P-C4' energy: -74.544 flat angles C4'-P-C4' energy: -77.687 flat angles P-C4'-P energy: -53.804 tors. eta vs tors. theta energy: -85.692 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1340.201560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.201560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.801560 (E_RNA) where: Base-Base interactions energy: -750.985 where: short stacking energy: -324.190 Base-Backbone interact. energy: -2.321 local terms energy: -347.495794 where: bonds (distance) C4'-P energy: -66.482 bonds (distance) P-C4' energy: -70.030 flat angles C4'-P-C4' energy: -74.821 flat angles P-C4'-P energy: -50.040 tors. eta vs tors. theta energy: -86.122 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1305.278118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.278118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.878118 (E_RNA) where: Base-Base interactions energy: -728.740 where: short stacking energy: -285.572 Base-Backbone interact. energy: -4.858 local terms energy: -332.279840 where: bonds (distance) C4'-P energy: -69.248 bonds (distance) P-C4' energy: -72.791 flat angles C4'-P-C4' energy: -67.381 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -75.301 Dist. restrs. and SS energy: -239.400 (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: 470 Temperature: 1.300000 Total energy: -1275.234340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.234340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.634340 (E_RNA) where: Base-Base interactions energy: -724.646 where: short stacking energy: -299.135 Base-Backbone interact. energy: -0.944 local terms energy: -312.044605 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -78.458 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -84.472 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1264.238402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.238402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.438402 (E_RNA) where: Base-Base interactions energy: -719.021 where: short stacking energy: -280.280 Base-Backbone interact. energy: 1.535 local terms energy: -310.952086 where: bonds (distance) C4'-P energy: -61.332 bonds (distance) P-C4' energy: -71.697 flat angles C4'-P-C4' energy: -62.855 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1598.780877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.780877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.980877 (E_RNA) where: Base-Base interactions energy: -929.574 where: short stacking energy: -390.678 Base-Backbone interact. energy: -3.638 local terms energy: -420.768599 where: bonds (distance) C4'-P energy: -88.075 bonds (distance) P-C4' energy: -70.212 flat angles C4'-P-C4' energy: -87.064 flat angles P-C4'-P energy: -58.282 tors. eta vs tors. theta energy: -117.135 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1557.967354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.967354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.967354 (E_RNA) where: Base-Base interactions energy: -912.987 where: short stacking energy: -396.790 Base-Backbone interact. energy: -4.016 local terms energy: -397.964561 where: bonds (distance) C4'-P energy: -70.056 bonds (distance) P-C4' energy: -69.411 flat angles C4'-P-C4' energy: -88.174 flat angles P-C4'-P energy: -50.774 tors. eta vs tors. theta energy: -119.550 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1525.223961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.223961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.623961 (E_RNA) where: Base-Base interactions energy: -896.002 where: short stacking energy: -365.558 Base-Backbone interact. energy: -0.279 local terms energy: -391.342502 where: bonds (distance) C4'-P energy: -65.690 bonds (distance) P-C4' energy: -74.390 flat angles C4'-P-C4' energy: -80.060 flat angles P-C4'-P energy: -61.303 tors. eta vs tors. theta energy: -109.899 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -1485.020591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.020591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.020591 (E_RNA) where: Base-Base interactions energy: -846.992 where: short stacking energy: -359.935 Base-Backbone interact. energy: -1.931 local terms energy: -393.097230 where: bonds (distance) C4'-P energy: -68.605 bonds (distance) P-C4' energy: -78.661 flat angles C4'-P-C4' energy: -81.036 flat angles P-C4'-P energy: -65.646 tors. eta vs tors. theta energy: -99.149 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1412.311448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.311448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.311448 (E_RNA) where: Base-Base interactions energy: -804.795 where: short stacking energy: -346.194 Base-Backbone interact. energy: -1.302 local terms energy: -363.213503 where: bonds (distance) C4'-P energy: -63.599 bonds (distance) P-C4' energy: -72.851 flat angles C4'-P-C4' energy: -79.997 flat angles P-C4'-P energy: -50.304 tors. eta vs tors. theta energy: -96.462 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1348.359231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.359231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.359231 (E_RNA) where: Base-Base interactions energy: -759.477 where: short stacking energy: -318.732 Base-Backbone interact. energy: -2.497 local terms energy: -343.385952 where: bonds (distance) C4'-P energy: -71.625 bonds (distance) P-C4' energy: -61.279 flat angles C4'-P-C4' energy: -81.085 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1324.824755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.824755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.824755 (E_RNA) where: Base-Base interactions energy: -755.765 where: short stacking energy: -323.539 Base-Backbone interact. energy: -1.039 local terms energy: -325.020649 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -74.786 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -44.630 tors. eta vs tors. theta energy: -88.341 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1295.536364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.536364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.536364 (E_RNA) where: Base-Base interactions energy: -746.805 where: short stacking energy: -298.486 Base-Backbone interact. energy: -2.051 local terms energy: -312.680804 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -68.273 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -80.657 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1278.448958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.448958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.848958 (E_RNA) where: Base-Base interactions energy: -737.225 where: short stacking energy: -301.194 Base-Backbone interact. energy: 0.918 local terms energy: -304.542262 where: bonds (distance) C4'-P energy: -58.160 bonds (distance) P-C4' energy: -61.251 flat angles C4'-P-C4' energy: -66.337 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -79.474 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1246.980513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.980513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.980513 (E_RNA) where: Base-Base interactions energy: -690.956 where: short stacking energy: -278.333 Base-Backbone interact. energy: -0.041 local terms energy: -312.983467 where: bonds (distance) C4'-P energy: -59.968 bonds (distance) P-C4' energy: -66.050 flat angles C4'-P-C4' energy: -65.796 flat angles P-C4'-P energy: -45.198 tors. eta vs tors. theta energy: -75.970 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1606.496536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.496536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.696536 (E_RNA) where: Base-Base interactions energy: -932.796 where: short stacking energy: -398.829 Base-Backbone interact. energy: -1.546 local terms energy: -427.354687 where: bonds (distance) C4'-P energy: -83.602 bonds (distance) P-C4' energy: -72.438 flat angles C4'-P-C4' energy: -91.661 flat angles P-C4'-P energy: -60.761 tors. eta vs tors. theta energy: -118.893 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1575.747200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.747200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.747200 (E_RNA) where: Base-Base interactions energy: -912.560 where: short stacking energy: -397.576 Base-Backbone interact. energy: -3.832 local terms energy: -416.354737 where: bonds (distance) C4'-P energy: -69.755 bonds (distance) P-C4' energy: -77.819 flat angles C4'-P-C4' energy: -86.625 flat angles P-C4'-P energy: -62.232 tors. eta vs tors. theta energy: -119.924 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1534.935123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.935123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.935123 (E_RNA) where: Base-Base interactions energy: -897.830 where: short stacking energy: -377.148 Base-Backbone interact. energy: -3.420 local terms energy: -390.685941 where: bonds (distance) C4'-P energy: -72.531 bonds (distance) P-C4' energy: -70.004 flat angles C4'-P-C4' energy: -84.794 flat angles P-C4'-P energy: -53.859 tors. eta vs tors. theta energy: -109.498 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -1501.243972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.243972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.043972 (E_RNA) where: Base-Base interactions energy: -871.525 where: short stacking energy: -362.002 Base-Backbone interact. energy: -1.340 local terms energy: -387.178867 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -74.203 flat angles C4'-P-C4' energy: -76.018 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -115.695 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1419.503989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.503989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.903989 (E_RNA) where: Base-Base interactions energy: -807.183 where: short stacking energy: -342.500 Base-Backbone interact. energy: -1.182 local terms energy: -373.538855 where: bonds (distance) C4'-P energy: -71.953 bonds (distance) P-C4' energy: -72.623 flat angles C4'-P-C4' energy: -84.312 flat angles P-C4'-P energy: -51.298 tors. eta vs tors. theta energy: -93.353 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1364.880734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.880734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.080734 (E_RNA) where: Base-Base interactions energy: -776.498 where: short stacking energy: -338.900 Base-Backbone interact. energy: 1.288 local terms energy: -353.870000 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -84.726 flat angles P-C4'-P energy: -62.279 tors. eta vs tors. theta energy: -94.950 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1325.322774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.322774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.722774 (E_RNA) where: Base-Base interactions energy: -761.019 where: short stacking energy: -321.505 Base-Backbone interact. energy: -2.180 local terms energy: -324.523036 where: bonds (distance) C4'-P energy: -64.504 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -48.558 tors. eta vs tors. theta energy: -84.291 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1283.669858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.669858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.669858 (E_RNA) where: Base-Base interactions energy: -721.727 where: short stacking energy: -298.518 Base-Backbone interact. energy: 1.265 local terms energy: -320.207913 where: bonds (distance) C4'-P energy: -58.423 bonds (distance) P-C4' energy: -65.078 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -82.839 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1304.523436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.523436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.323436 (E_RNA) where: Base-Base interactions energy: -729.058 where: short stacking energy: -297.599 Base-Backbone interact. energy: -2.714 local terms energy: -331.551210 where: bonds (distance) C4'-P energy: -66.023 bonds (distance) P-C4' energy: -74.683 flat angles C4'-P-C4' energy: -73.911 flat angles P-C4'-P energy: -43.371 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1236.428543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.428543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.228543 (E_RNA) where: Base-Base interactions energy: -689.220 where: short stacking energy: -280.562 Base-Backbone interact. energy: -3.487 local terms energy: -311.521454 where: bonds (distance) C4'-P energy: -64.338 bonds (distance) P-C4' energy: -69.120 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1607.968461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.968461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.968461 (E_RNA) where: Base-Base interactions energy: -925.465 where: short stacking energy: -390.204 Base-Backbone interact. energy: -2.566 local terms energy: -436.937342 where: bonds (distance) C4'-P energy: -77.382 bonds (distance) P-C4' energy: -81.309 flat angles C4'-P-C4' energy: -96.895 flat angles P-C4'-P energy: -62.500 tors. eta vs tors. theta energy: -118.853 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1543.673669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.673669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.273669 (E_RNA) where: Base-Base interactions energy: -894.201 where: short stacking energy: -377.524 Base-Backbone interact. energy: 1.126 local terms energy: -411.197866 where: bonds (distance) C4'-P energy: -74.628 bonds (distance) P-C4' energy: -75.849 flat angles C4'-P-C4' energy: -94.297 flat angles P-C4'-P energy: -59.065 tors. eta vs tors. theta energy: -107.359 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1545.338650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.338650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.938650 (E_RNA) where: Base-Base interactions energy: -901.746 where: short stacking energy: -379.469 Base-Backbone interact. energy: -1.359 local terms energy: -402.833586 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -77.190 flat angles C4'-P-C4' energy: -86.570 flat angles P-C4'-P energy: -61.878 tors. eta vs tors. theta energy: -108.971 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1507.552172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.552172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.152172 (E_RNA) where: Base-Base interactions energy: -883.023 where: short stacking energy: -361.213 Base-Backbone interact. energy: -3.825 local terms energy: -381.304284 where: bonds (distance) C4'-P energy: -71.879 bonds (distance) P-C4' energy: -65.560 flat angles C4'-P-C4' energy: -77.333 flat angles P-C4'-P energy: -55.527 tors. eta vs tors. theta energy: -111.006 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1427.835017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.835017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.435017 (E_RNA) where: Base-Base interactions energy: -817.693 where: short stacking energy: -346.378 Base-Backbone interact. energy: -4.189 local terms energy: -366.552897 where: bonds (distance) C4'-P energy: -70.875 bonds (distance) P-C4' energy: -72.577 flat angles C4'-P-C4' energy: -79.795 flat angles P-C4'-P energy: -50.744 tors. eta vs tors. theta energy: -92.562 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -1362.795123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.795123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.595123 (E_RNA) where: Base-Base interactions energy: -781.351 where: short stacking energy: -327.048 Base-Backbone interact. energy: -2.901 local terms energy: -337.343062 where: bonds (distance) C4'-P energy: -58.302 bonds (distance) P-C4' energy: -60.642 flat angles C4'-P-C4' energy: -83.339 flat angles P-C4'-P energy: -52.515 tors. eta vs tors. theta energy: -82.543 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1317.253126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.253126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.253126 (E_RNA) where: Base-Base interactions energy: -740.099 where: short stacking energy: -307.006 Base-Backbone interact. energy: 0.608 local terms energy: -334.762126 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -78.914 flat angles C4'-P-C4' energy: -69.549 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -86.921 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1300.422298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.422298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.022298 (E_RNA) where: Base-Base interactions energy: -747.893 where: short stacking energy: -309.504 Base-Backbone interact. energy: -0.021 local terms energy: -313.108806 where: bonds (distance) C4'-P energy: -56.295 bonds (distance) P-C4' energy: -67.321 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -81.529 Dist. restrs. and SS energy: -239.400 (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: 473 Temperature: 1.300000 Total energy: -1249.117792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.117792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.317792 (E_RNA) where: Base-Base interactions energy: -715.711 where: short stacking energy: -304.631 Base-Backbone interact. energy: -1.085 local terms energy: -296.521805 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -57.880 flat angles P-C4'-P energy: -44.541 tors. eta vs tors. theta energy: -76.182 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1251.931131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.931131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.731131 (E_RNA) where: Base-Base interactions energy: -704.294 where: short stacking energy: -277.570 Base-Backbone interact. energy: -3.346 local terms energy: -303.091054 where: bonds (distance) C4'-P energy: -60.350 bonds (distance) P-C4' energy: -66.974 flat angles C4'-P-C4' energy: -64.811 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -71.545 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1607.589197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.589197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.789197 (E_RNA) where: Base-Base interactions energy: -932.222 where: short stacking energy: -403.309 Base-Backbone interact. energy: -3.900 local terms energy: -426.666964 where: bonds (distance) C4'-P energy: -78.174 bonds (distance) P-C4' energy: -85.066 flat angles C4'-P-C4' energy: -88.504 flat angles P-C4'-P energy: -64.476 tors. eta vs tors. theta energy: -110.446 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1549.267467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.267467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.267467 (E_RNA) where: Base-Base interactions energy: -900.549 where: short stacking energy: -382.441 Base-Backbone interact. energy: -2.240 local terms energy: -403.478223 where: bonds (distance) C4'-P energy: -72.879 bonds (distance) P-C4' energy: -74.051 flat angles C4'-P-C4' energy: -77.805 flat angles P-C4'-P energy: -67.209 tors. eta vs tors. theta energy: -111.535 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1537.036604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.036604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.036604 (E_RNA) where: Base-Base interactions energy: -903.739 where: short stacking energy: -384.802 Base-Backbone interact. energy: -2.160 local terms energy: -388.137212 where: bonds (distance) C4'-P energy: -68.727 bonds (distance) P-C4' energy: -70.440 flat angles C4'-P-C4' energy: -84.032 flat angles P-C4'-P energy: -53.218 tors. eta vs tors. theta energy: -111.720 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1500.578248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.578248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.378248 (E_RNA) where: Base-Base interactions energy: -882.794 where: short stacking energy: -358.678 Base-Backbone interact. energy: -1.264 local terms energy: -375.320369 where: bonds (distance) C4'-P energy: -73.694 bonds (distance) P-C4' energy: -71.728 flat angles C4'-P-C4' energy: -81.923 flat angles P-C4'-P energy: -47.359 tors. eta vs tors. theta energy: -100.616 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1437.427785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.427785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.227785 (E_RNA) where: Base-Base interactions energy: -827.638 where: short stacking energy: -351.259 Base-Backbone interact. energy: -0.871 local terms energy: -367.719238 where: bonds (distance) C4'-P energy: -61.554 bonds (distance) P-C4' energy: -83.046 flat angles C4'-P-C4' energy: -77.323 flat angles P-C4'-P energy: -46.109 tors. eta vs tors. theta energy: -99.687 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1352.899376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.899376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.699376 (E_RNA) where: Base-Base interactions energy: -778.090 where: short stacking energy: -344.761 Base-Backbone interact. energy: -2.537 local terms energy: -331.072374 where: bonds (distance) C4'-P energy: -57.433 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -64.095 flat angles P-C4'-P energy: -61.150 tors. eta vs tors. theta energy: -102.723 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1340.054035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.054035 (E_RNA) where: Base-Base interactions energy: -754.557 where: short stacking energy: -327.914 Base-Backbone interact. energy: -0.487 local terms energy: -342.010028 where: bonds (distance) C4'-P energy: -58.755 bonds (distance) P-C4' energy: -77.110 flat angles C4'-P-C4' energy: -77.285 flat angles P-C4'-P energy: -49.782 tors. eta vs tors. theta energy: -79.079 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1301.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.061151 (E_RNA) where: Base-Base interactions energy: -737.117 where: short stacking energy: -313.454 Base-Backbone interact. energy: -1.825 local terms energy: -328.118236 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -68.574 flat angles C4'-P-C4' energy: -70.165 flat angles P-C4'-P energy: -49.546 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1289.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.023142 (E_RNA) where: Base-Base interactions energy: -711.335 where: short stacking energy: -280.228 Base-Backbone interact. energy: -1.261 local terms energy: -339.427113 where: bonds (distance) C4'-P energy: -59.151 bonds (distance) P-C4' energy: -73.858 flat angles C4'-P-C4' energy: -70.650 flat angles P-C4'-P energy: -55.277 tors. eta vs tors. theta energy: -80.492 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1237.395375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.395375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.995375 (E_RNA) where: Base-Base interactions energy: -701.922 where: short stacking energy: -292.825 Base-Backbone interact. energy: -1.139 local terms energy: -294.934517 where: bonds (distance) C4'-P energy: -58.738 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -72.950 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1597.039884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.039884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.239884 (E_RNA) where: Base-Base interactions energy: -933.433 where: short stacking energy: -414.296 Base-Backbone interact. energy: -2.700 local terms energy: -416.106519 where: bonds (distance) C4'-P energy: -78.612 bonds (distance) P-C4' energy: -84.657 flat angles C4'-P-C4' energy: -86.539 flat angles P-C4'-P energy: -59.077 tors. eta vs tors. theta energy: -107.221 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1555.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.429526 (E_RNA) where: Base-Base interactions energy: -894.853 where: short stacking energy: -384.468 Base-Backbone interact. energy: -2.297 local terms energy: -420.279230 where: bonds (distance) C4'-P energy: -78.288 bonds (distance) P-C4' energy: -77.109 flat angles C4'-P-C4' energy: -85.264 flat angles P-C4'-P energy: -61.679 tors. eta vs tors. theta energy: -117.940 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1535.599497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.599497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.599497 (E_RNA) where: Base-Base interactions energy: -892.846 where: short stacking energy: -372.804 Base-Backbone interact. energy: -1.355 local terms energy: -407.399211 where: bonds (distance) C4'-P energy: -72.566 bonds (distance) P-C4' energy: -80.492 flat angles C4'-P-C4' energy: -83.026 flat angles P-C4'-P energy: -62.788 tors. eta vs tors. theta energy: -108.526 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1477.963138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.963138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.963138 (E_RNA) where: Base-Base interactions energy: -863.601 where: short stacking energy: -345.155 Base-Backbone interact. energy: -3.090 local terms energy: -368.272115 where: bonds (distance) C4'-P energy: -67.778 bonds (distance) P-C4' energy: -69.906 flat angles C4'-P-C4' energy: -85.747 flat angles P-C4'-P energy: -50.320 tors. eta vs tors. theta energy: -94.521 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -1414.759543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.759543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.359543 (E_RNA) where: Base-Base interactions energy: -793.974 where: short stacking energy: -324.811 Base-Backbone interact. energy: -6.351 local terms energy: -375.033975 where: bonds (distance) C4'-P energy: -74.808 bonds (distance) P-C4' energy: -58.805 flat angles C4'-P-C4' energy: -89.197 flat angles P-C4'-P energy: -57.771 tors. eta vs tors. theta energy: -94.454 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1351.033574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.033574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.433574 (E_RNA) where: Base-Base interactions energy: -763.763 where: short stacking energy: -327.293 Base-Backbone interact. energy: -1.801 local terms energy: -347.870104 where: bonds (distance) C4'-P energy: -59.478 bonds (distance) P-C4' energy: -72.345 flat angles C4'-P-C4' energy: -75.957 flat angles P-C4'-P energy: -64.453 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1326.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.858554 (E_RNA) where: Base-Base interactions energy: -746.424 where: short stacking energy: -307.241 Base-Backbone interact. energy: -2.554 local terms energy: -334.880572 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -64.605 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -55.228 tors. eta vs tors. theta energy: -85.630 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1300.895465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.895465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.895465 (E_RNA) where: Base-Base interactions energy: -728.909 where: short stacking energy: -289.596 Base-Backbone interact. energy: -2.606 local terms energy: -326.380579 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -79.498 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1253.746670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.746670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.746670 (E_RNA) where: Base-Base interactions energy: -700.737 where: short stacking energy: -288.698 Base-Backbone interact. energy: 0.741 local terms energy: -310.750439 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -71.103 flat angles P-C4'-P energy: -48.506 tors. eta vs tors. theta energy: -79.973 Dist. restrs. and SS energy: -243.000 (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: 475 Temperature: 1.350000 Total energy: -1260.869880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.869880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.269880 (E_RNA) where: Base-Base interactions energy: -728.961 where: short stacking energy: -317.586 Base-Backbone interact. energy: -2.781 local terms energy: -291.528023 where: bonds (distance) C4'-P energy: -52.205 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -66.170 flat angles P-C4'-P energy: -52.741 tors. eta vs tors. theta energy: -76.418 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1593.703562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.703562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.703562 (E_RNA) where: Base-Base interactions energy: -922.729 where: short stacking energy: -391.292 Base-Backbone interact. energy: 0.560 local terms energy: -428.533763 where: bonds (distance) C4'-P energy: -80.147 bonds (distance) P-C4' energy: -84.679 flat angles C4'-P-C4' energy: -94.667 flat angles P-C4'-P energy: -59.059 tors. eta vs tors. theta energy: -109.981 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -1559.083406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.083406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.883406 (E_RNA) where: Base-Base interactions energy: -901.152 where: short stacking energy: -385.365 Base-Backbone interact. energy: -2.009 local terms energy: -414.722327 where: bonds (distance) C4'-P energy: -81.144 bonds (distance) P-C4' energy: -71.603 flat angles C4'-P-C4' energy: -84.806 flat angles P-C4'-P energy: -62.340 tors. eta vs tors. theta energy: -114.829 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1518.672450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.672450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.872450 (E_RNA) where: Base-Base interactions energy: -880.022 where: short stacking energy: -367.457 Base-Backbone interact. energy: -4.827 local terms energy: -389.023071 where: bonds (distance) C4'-P energy: -73.337 bonds (distance) P-C4' energy: -72.833 flat angles C4'-P-C4' energy: -81.030 flat angles P-C4'-P energy: -54.741 tors. eta vs tors. theta energy: -107.083 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1514.791889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.791889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.791889 (E_RNA) where: Base-Base interactions energy: -889.157 where: short stacking energy: -357.274 Base-Backbone interact. energy: 2.991 local terms energy: -385.625457 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -71.649 flat angles C4'-P-C4' energy: -89.086 flat angles P-C4'-P energy: -62.928 tors. eta vs tors. theta energy: -102.803 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -1422.960861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.960861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.160861 (E_RNA) where: Base-Base interactions energy: -789.078 where: short stacking energy: -340.099 Base-Backbone interact. energy: -0.403 local terms energy: -388.679948 where: bonds (distance) C4'-P energy: -75.473 bonds (distance) P-C4' energy: -71.774 flat angles C4'-P-C4' energy: -83.041 flat angles P-C4'-P energy: -48.172 tors. eta vs tors. theta energy: -110.220 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1365.795018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1365.795018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.595018 (E_RNA) where: Base-Base interactions energy: -777.221 where: short stacking energy: -343.069 Base-Backbone interact. energy: -1.643 local terms energy: -345.730960 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -73.099 flat angles C4'-P-C4' energy: -77.960 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -84.684 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1317.934751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.934751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.934751 (E_RNA) where: Base-Base interactions energy: -757.474 where: short stacking energy: -318.078 Base-Backbone interact. energy: -3.707 local terms energy: -313.753507 where: bonds (distance) C4'-P energy: -63.396 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -44.306 tors. eta vs tors. theta energy: -80.899 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1296.702727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.702727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.702727 (E_RNA) where: Base-Base interactions energy: -725.767 where: short stacking energy: -288.578 Base-Backbone interact. energy: -1.612 local terms energy: -326.323593 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -73.792 flat angles C4'-P-C4' energy: -68.791 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -73.553 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1250.595800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.595800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.795800 (E_RNA) where: Base-Base interactions energy: -703.047 where: short stacking energy: -284.076 Base-Backbone interact. energy: -0.588 local terms energy: -311.161091 where: bonds (distance) C4'-P energy: -54.290 bonds (distance) P-C4' energy: -69.457 flat angles C4'-P-C4' energy: -70.971 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -74.777 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1242.495907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.495907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.095907 (E_RNA) where: Base-Base interactions energy: -714.857 where: short stacking energy: -302.307 Base-Backbone interact. energy: 1.564 local terms energy: -289.803184 where: bonds (distance) C4'-P energy: -58.894 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -66.869 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1619.122226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.122226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.122226 (E_RNA) where: Base-Base interactions energy: -945.987 where: short stacking energy: -410.667 Base-Backbone interact. energy: -3.994 local terms energy: -426.141561 where: bonds (distance) C4'-P energy: -77.308 bonds (distance) P-C4' energy: -78.702 flat angles C4'-P-C4' energy: -86.102 flat angles P-C4'-P energy: -55.585 tors. eta vs tors. theta energy: -128.445 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1577.822126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.822126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.622126 (E_RNA) where: Base-Base interactions energy: -922.339 where: short stacking energy: -409.349 Base-Backbone interact. energy: -1.298 local terms energy: -412.985112 where: bonds (distance) C4'-P energy: -72.839 bonds (distance) P-C4' energy: -73.080 flat angles C4'-P-C4' energy: -81.198 flat angles P-C4'-P energy: -64.240 tors. eta vs tors. theta energy: -121.629 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1508.661466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.661466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.461466 (E_RNA) where: Base-Base interactions energy: -878.462 where: short stacking energy: -359.952 Base-Backbone interact. energy: -1.183 local terms energy: -387.815633 where: bonds (distance) C4'-P energy: -67.312 bonds (distance) P-C4' energy: -73.053 flat angles C4'-P-C4' energy: -88.315 flat angles P-C4'-P energy: -55.589 tors. eta vs tors. theta energy: -103.546 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1500.472922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.472922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.672922 (E_RNA) where: Base-Base interactions energy: -882.218 where: short stacking energy: -364.792 Base-Backbone interact. energy: 4.167 local terms energy: -377.621422 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -63.735 flat angles C4'-P-C4' energy: -81.785 flat angles P-C4'-P energy: -57.429 tors. eta vs tors. theta energy: -107.656 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1411.219448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.219448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.219448 (E_RNA) where: Base-Base interactions energy: -802.494 where: short stacking energy: -350.056 Base-Backbone interact. energy: -1.204 local terms energy: -364.521677 where: bonds (distance) C4'-P energy: -66.162 bonds (distance) P-C4' energy: -75.821 flat angles C4'-P-C4' energy: -80.189 flat angles P-C4'-P energy: -49.278 tors. eta vs tors. theta energy: -93.072 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1376.797035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.797035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.197035 (E_RNA) where: Base-Base interactions energy: -791.912 where: short stacking energy: -344.794 Base-Backbone interact. energy: 0.576 local terms energy: -347.861697 where: bonds (distance) C4'-P energy: -68.606 bonds (distance) P-C4' energy: -66.004 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -46.639 tors. eta vs tors. theta energy: -90.722 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1345.127845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.127845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.727845 (E_RNA) where: Base-Base interactions energy: -761.531 where: short stacking energy: -322.281 Base-Backbone interact. energy: -2.034 local terms energy: -342.163129 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -71.093 flat angles C4'-P-C4' energy: -77.785 flat angles P-C4'-P energy: -52.431 tors. eta vs tors. theta energy: -83.536 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -1269.905727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.905727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.305727 (E_RNA) where: Base-Base interactions energy: -730.617 where: short stacking energy: -291.402 Base-Backbone interact. energy: -2.675 local terms energy: -299.014137 where: bonds (distance) C4'-P energy: -56.844 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: -237.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1278.440424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.440424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.440424 (E_RNA) where: Base-Base interactions energy: -736.927 where: short stacking energy: -289.578 Base-Backbone interact. energy: -0.184 local terms energy: -307.329474 where: bonds (distance) C4'-P energy: -54.364 bonds (distance) P-C4' energy: -70.465 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: -234.000 (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: 477 Temperature: 1.350000 Total energy: -1265.701728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.701728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.701728 (E_RNA) where: Base-Base interactions energy: -710.850 where: short stacking energy: -274.563 Base-Backbone interact. energy: 0.227 local terms energy: -321.078861 where: bonds (distance) C4'-P energy: -72.622 bonds (distance) P-C4' energy: -63.009 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1643.696513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.696513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.696513 (E_RNA) where: Base-Base interactions energy: -949.436 where: short stacking energy: -411.764 Base-Backbone interact. energy: -2.604 local terms energy: -448.655879 where: bonds (distance) C4'-P energy: -82.673 bonds (distance) P-C4' energy: -79.150 flat angles C4'-P-C4' energy: -100.936 flat angles P-C4'-P energy: -61.415 tors. eta vs tors. theta energy: -124.482 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1572.663887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.663887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.863887 (E_RNA) where: Base-Base interactions energy: -917.226 where: short stacking energy: -386.370 Base-Backbone interact. energy: -2.188 local terms energy: -408.450001 where: bonds (distance) C4'-P energy: -73.525 bonds (distance) P-C4' energy: -74.906 flat angles C4'-P-C4' energy: -88.891 flat angles P-C4'-P energy: -54.236 tors. eta vs tors. theta energy: -116.892 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1549.369340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.369340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.369340 (E_RNA) where: Base-Base interactions energy: -913.593 where: short stacking energy: -387.096 Base-Backbone interact. energy: -2.245 local terms energy: -390.531752 where: bonds (distance) C4'-P energy: -69.355 bonds (distance) P-C4' energy: -75.512 flat angles C4'-P-C4' energy: -78.556 flat angles P-C4'-P energy: -54.751 tors. eta vs tors. theta energy: -112.358 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1513.846719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.846719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.646719 (E_RNA) where: Base-Base interactions energy: -877.412 where: short stacking energy: -362.037 Base-Backbone interact. energy: -3.777 local terms energy: -391.457735 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -81.652 flat angles P-C4'-P energy: -58.683 tors. eta vs tors. theta energy: -108.905 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1371.064558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.064558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.864558 (E_RNA) where: Base-Base interactions energy: -781.883 where: short stacking energy: -329.453 Base-Backbone interact. energy: -0.541 local terms energy: -347.440694 where: bonds (distance) C4'-P energy: -69.405 bonds (distance) P-C4' energy: -72.728 flat angles C4'-P-C4' energy: -85.126 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -84.006 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1371.848209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.848209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.048209 (E_RNA) where: Base-Base interactions energy: -786.292 where: short stacking energy: -334.952 Base-Backbone interact. energy: -0.598 local terms energy: -340.158315 where: bonds (distance) C4'-P energy: -65.276 bonds (distance) P-C4' energy: -64.562 flat angles C4'-P-C4' energy: -76.710 flat angles P-C4'-P energy: -46.995 tors. eta vs tors. theta energy: -86.614 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1322.158016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.158016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.958016 (E_RNA) where: Base-Base interactions energy: -739.307 where: short stacking energy: -319.614 Base-Backbone interact. energy: -4.071 local terms energy: -337.579839 where: bonds (distance) C4'-P energy: -56.974 bonds (distance) P-C4' energy: -54.472 flat angles C4'-P-C4' energy: -84.751 flat angles P-C4'-P energy: -64.150 tors. eta vs tors. theta energy: -77.234 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1292.291635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.291635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.891635 (E_RNA) where: Base-Base interactions energy: -731.401 where: short stacking energy: -313.582 Base-Backbone interact. energy: -0.428 local terms energy: -321.062315 where: bonds (distance) C4'-P energy: -46.776 bonds (distance) P-C4' energy: -74.015 flat angles C4'-P-C4' energy: -76.369 flat angles P-C4'-P energy: -45.697 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: -239.400 (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: 478 Temperature: 1.300000 Total energy: -1259.003898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.003898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.603898 (E_RNA) where: Base-Base interactions energy: -701.954 where: short stacking energy: -281.244 Base-Backbone interact. energy: -1.225 local terms energy: -316.424780 where: bonds (distance) C4'-P energy: -60.006 bonds (distance) P-C4' energy: -65.469 flat angles C4'-P-C4' energy: -66.349 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -84.200 Dist. restrs. and SS energy: -239.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1241.773890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.773890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.973890 (E_RNA) where: Base-Base interactions energy: -698.431 where: short stacking energy: -294.892 Base-Backbone interact. energy: -0.005 local terms energy: -307.537906 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -63.595 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -47.742 tors. eta vs tors. theta energy: -76.333 Dist. restrs. and SS energy: -235.800 (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: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1608.902853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.902853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.102853 (E_RNA) where: Base-Base interactions energy: -927.920 where: short stacking energy: -392.434 Base-Backbone interact. energy: -5.521 local terms energy: -430.661765 where: bonds (distance) C4'-P energy: -84.560 bonds (distance) P-C4' energy: -77.379 flat angles C4'-P-C4' energy: -91.438 flat angles P-C4'-P energy: -58.823 tors. eta vs tors. theta energy: -118.462 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1555.610642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.610642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.410642 (E_RNA) where: Base-Base interactions energy: -923.650 where: short stacking energy: -388.934 Base-Backbone interact. energy: 1.805 local terms energy: -392.566086 where: bonds (distance) C4'-P energy: -70.874 bonds (distance) P-C4' energy: -69.125 flat angles C4'-P-C4' energy: -83.852 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -114.454 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1525.772154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.772154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.572154 (E_RNA) where: Base-Base interactions energy: -892.427 where: short stacking energy: -371.049 Base-Backbone interact. energy: -1.809 local terms energy: -390.336212 where: bonds (distance) C4'-P energy: -74.411 bonds (distance) P-C4' energy: -70.444 flat angles C4'-P-C4' energy: -79.091 flat angles P-C4'-P energy: -65.897 tors. eta vs tors. theta energy: -100.494 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1511.355837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.355837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.355837 (E_RNA) where: Base-Base interactions energy: -890.580 where: short stacking energy: -374.285 Base-Backbone interact. energy: -0.293 local terms energy: -386.483178 where: bonds (distance) C4'-P energy: -74.368 bonds (distance) P-C4' energy: -79.521 flat angles C4'-P-C4' energy: -80.285 flat angles P-C4'-P energy: -48.965 tors. eta vs tors. theta energy: -103.344 Dist. restrs. and SS energy: -234.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1391.898983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.898983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.898983 (E_RNA) where: Base-Base interactions energy: -771.112 where: short stacking energy: -342.598 Base-Backbone interact. energy: -1.026 local terms energy: -376.760705 where: bonds (distance) C4'-P energy: -70.096 bonds (distance) P-C4' energy: -64.550 flat angles C4'-P-C4' energy: -88.515 flat angles P-C4'-P energy: -56.283 tors. eta vs tors. theta energy: -97.316 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1380.492721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.492721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.292721 (E_RNA) where: Base-Base interactions energy: -783.643 where: short stacking energy: -326.840 Base-Backbone interact. energy: -0.928 local terms energy: -354.721966 where: bonds (distance) C4'-P energy: -58.711 bonds (distance) P-C4' energy: -68.953 flat angles C4'-P-C4' energy: -92.191 flat angles P-C4'-P energy: -47.003 tors. eta vs tors. theta energy: -87.864 Dist. restrs. and SS energy: -241.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1332.567319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.567319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.767319 (E_RNA) where: Base-Base interactions energy: -756.212 where: short stacking energy: -325.568 Base-Backbone interact. energy: 1.526 local terms energy: -333.080859 where: bonds (distance) C4'-P energy: -73.175 bonds (distance) P-C4' energy: -64.164 flat angles C4'-P-C4' energy: -74.385 flat angles P-C4'-P energy: -41.506 tors. eta vs tors. theta energy: -79.851 Dist. restrs. and SS energy: -244.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1316.332698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.332698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.332698 (E_RNA) where: Base-Base interactions energy: -751.082 where: short stacking energy: -298.602 Base-Backbone interact. energy: -2.797 local terms energy: -319.453495 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -70.617 flat angles P-C4'-P energy: -44.001 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: -243.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1250.682395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.682395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.482395 (E_RNA) where: Base-Base interactions energy: -710.640 where: short stacking energy: -295.604 Base-Backbone interact. energy: 1.449 local terms energy: -309.291329 where: bonds (distance) C4'-P energy: -60.825 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -51.351 tors. eta vs tors. theta energy: -70.019 Dist. restrs. and SS energy: -232.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1275.949094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.949094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.149094 (E_RNA) where: Base-Base interactions energy: -737.329 where: short stacking energy: -292.414 Base-Backbone interact. energy: 0.072 local terms energy: -302.891596 where: bonds (distance) C4'-P energy: -57.993 bonds (distance) P-C4' energy: -57.869 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -88.697 Dist. restrs. and SS energy: -235.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/sucD_NC-22bb9044_01 DONE DONE DONE DONE